Wall clock time and date at job start Fri Jan 17 2020 01:21:37 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= 0 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 C 2 2 C 1.53002 * 1 3 3 C 1.53001 * 109.52301 * 2 1 4 4 O 1.42919 * 109.49627 * 239.91987 * 2 1 3 5 5 C 1.43138 * 114.24690 * 239.78127 * 4 2 1 6 6 C 1.53002 * 109.67677 * 180.35167 * 5 4 2 7 7 N 1.46902 * 109.47334 * 299.82883 * 6 5 4 8 8 H 1.00895 * 109.47412 * 300.00159 * 7 6 5 9 9 H 1.00905 * 109.46664 * 60.00170 * 7 6 5 10 10 C 1.46896 * 109.46848 * 180.02562 * 7 6 5 11 11 C 1.50700 * 109.47178 * 180.02562 * 10 7 6 12 12 C 1.38367 * 119.87669 * 269.72676 * 11 10 7 13 13 C 1.37983 * 120.12444 * 179.76184 * 12 11 10 14 14 C 1.39393 * 119.87234 * 0.52932 * 13 12 11 15 Xx 1.56996 * 120.11720 * 179.70040 * 14 13 12 16 15 O 1.42003 * 119.99633 * 180.02562 * 15 14 13 17 16 O 1.42004 * 120.00232 * 0.02562 * 15 14 13 18 17 C 1.39382 * 119.75654 * 359.72451 * 14 13 12 19 18 C 1.37979 * 119.88129 * 359.97438 * 18 14 13 20 19 C 1.53142 * 109.18614 * 300.41070 * 5 4 2 21 20 C 1.53193 * 109.11812 * 59.06829 * 20 5 4 22 21 C 1.53262 * 109.49534 * 120.08046 * 2 1 3 23 22 C 1.50703 * 109.95360 * 299.79543 * 22 2 1 24 23 O 1.21927 * 119.99930 * 240.20609 * 23 22 2 25 24 O 1.21916 * 120.00065 * 60.20869 * 23 22 2 26 25 C 1.53320 * 109.26509 * 60.56291 * 22 2 1 27 26 C 1.53134 * 109.30736 * 59.91258 * 5 4 2 28 27 H 1.08988 * 109.47270 * 299.92108 * 1 2 3 29 28 H 1.09004 * 109.46534 * 59.92559 * 1 2 3 30 29 H 1.09003 * 109.47087 * 179.97438 * 1 2 3 31 30 H 1.08997 * 109.47081 * 180.08245 * 3 2 1 32 31 H 1.08999 * 109.46796 * 300.07713 * 3 2 1 33 32 H 1.09001 * 109.47214 * 60.07639 * 3 2 1 34 33 H 1.08995 * 109.46766 * 59.83278 * 6 5 4 35 34 H 1.09005 * 109.46835 * 179.83059 * 6 5 4 36 35 H 1.09005 * 109.47391 * 299.99916 * 10 7 6 37 36 H 1.08993 * 109.47317 * 59.99987 * 10 7 6 38 37 H 1.08003 * 119.94147 * 0.02562 * 12 11 10 39 38 H 1.07997 * 120.06134 * 180.23652 * 13 12 11 40 39 H 0.96702 * 113.99555 * 179.97438 * 16 15 14 41 40 H 0.96701 * 113.99591 * 180.02562 * 17 15 14 42 41 H 1.08003 * 120.06110 * 179.97438 * 18 14 13 43 42 H 1.07996 * 119.94213 * 180.02562 * 19 18 14 44 43 H 1.09002 * 109.54161 * 299.15406 * 20 5 4 45 44 H 1.08999 * 109.53867 * 178.97990 * 20 5 4 46 45 H 1.08998 * 109.58154 * 118.89493 * 21 20 5 47 46 H 1.08996 * 109.58182 * 239.29942 * 21 20 5 48 47 H 1.09002 * 109.57737 * 177.02477 * 26 22 2 49 48 H 1.08997 * 109.57961 * 297.43277 * 26 22 2 50 49 H 1.09004 * 109.54123 * 61.37398 * 27 5 4 51 50 H 1.08998 * 109.53872 * 181.53785 * 27 5 4 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0413 1.4420 0.0000 4 8 2.0070 -0.6753 -1.1658 5 6 2.8224 -1.8190 -0.8904 6 6 3.2808 -2.4536 -2.2050 7 7 2.1066 -2.8723 -2.9822 8 1 1.5745 -3.5455 -2.4514 9 1 1.5300 -2.0682 -3.1799 10 6 2.5469 -3.4821 -4.2440 11 6 1.3424 -3.9112 -5.0417 12 6 0.8266 -5.1849 -4.8798 13 6 -0.2790 -5.5814 -5.6040 14 6 -0.8696 -4.6999 -6.5079 15 8 -2.7228 -4.2476 -8.2605 16 8 -2.6583 -6.4523 -7.1719 17 6 -0.3426 -3.4199 -6.6707 18 6 0.7595 -3.0318 -5.9368 19 6 4.0450 -1.3817 -0.0784 20 6 3.5744 -0.7301 1.2257 21 6 2.0415 -0.7241 1.2502 22 6 1.5496 -0.0211 2.4891 23 8 2.3487 0.4377 3.2876 24 8 0.3526 0.0888 2.6930 25 6 1.5398 -2.1729 1.2365 26 6 2.0129 -2.8342 -0.0786 27 1 -0.3633 0.5125 0.8906 28 1 -0.3632 0.5150 -0.8894 29 1 -0.3633 -1.0277 -0.0005 30 1 3.1313 1.4411 -0.0015 31 1 1.6773 1.9566 -0.8893 32 1 1.6796 1.9558 0.8907 33 1 3.8556 -1.7264 -2.7783 34 1 3.9037 -3.3222 -1.9913 35 1 3.1219 -2.7552 -4.8177 36 1 3.1696 -4.3507 -4.0300 37 1 1.2876 -5.8686 -4.1823 38 1 -0.6831 -6.5745 -5.4741 39 1 -3.4880 -4.6125 -8.7257 40 1 -3.4288 -6.6359 -7.7267 41 1 -0.7961 -2.7330 -7.3700 42 1 1.1684 -2.0401 -6.0619 43 1 4.6279 -0.6635 -0.6552 44 1 4.6609 -2.2514 0.1501 45 1 3.9510 -1.2996 2.0753 46 1 3.9445 0.2938 1.2768 47 1 1.9439 -2.7075 2.0961 48 1 0.4506 -2.1826 1.2766 49 1 1.1491 -3.1593 -0.6586 50 1 2.6388 -3.6950 0.1567 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300018644512.mol2 51 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:21:37 Heat of formation + Delta-G solvation = 62.273107 kcal Electronic energy + Delta-G solvation = -33056.800618 eV Core-core repulsion = 28595.662483 eV Total energy + Delta-G solvation = -4461.138136 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 336.204 amu Computer time = 1.23 seconds Orbital eigenvalues (eV) -43.61412 -42.25594 -40.84999 -38.11500 -35.92211 -34.95691 -33.92791 -33.76177 -33.49169 -33.38204 -32.89913 -32.07669 -30.81559 -28.45814 -27.70667 -27.45198 -25.33509 -24.34277 -23.72081 -23.59297 -22.63927 -21.38162 -20.23989 -19.87330 -18.92292 -18.11484 -17.84630 -17.78283 -17.27244 -16.99597 -16.69963 -16.48375 -16.10372 -16.00193 -15.70394 -15.41296 -15.37282 -15.24055 -15.05443 -14.87524 -14.45423 -14.34123 -14.28424 -14.21117 -13.87717 -13.65659 -13.47109 -13.25058 -13.02305 -12.77887 -12.60516 -12.24177 -12.08320 -11.99326 -11.95569 -11.79232 -11.66367 -11.57483 -11.56436 -11.33133 -10.57389 -10.34970 -10.25634 -8.66421 -8.53599 -8.13726 -6.66782 -3.56895 -1.76427 -1.30705 -0.38578 0.96939 1.21640 1.44879 1.60218 1.89703 2.10762 2.17775 2.20721 2.39406 2.42315 2.57798 2.69550 2.73256 2.85103 3.14672 3.26161 3.28655 3.33424 3.42623 3.45102 3.67527 3.76326 3.86204 3.91452 4.01213 4.05990 4.13052 4.17907 4.21319 4.38259 4.55939 4.66442 4.71028 4.85567 5.01715 5.09461 5.12345 5.25346 5.31957 5.36278 5.45678 5.48026 5.70142 5.78115 5.91796 6.01600 6.08019 6.26692 6.26958 9.48561 9.82231 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.161 4.161 2 C 0.150 3.850 3 C -0.152 4.152 4 O -0.389 6.389 5 C 0.096 3.904 6 C 0.012 3.988 7 N -0.510 5.510 8 H 0.427 0.573 9 H 0.438 0.562 10 C 0.047 3.953 11 C -0.159 4.159 12 C -0.052 4.052 13 C -0.107 4.107 14 C 0.325 3.675 15 O -0.637 6.637 16 O -0.639 6.639 17 C -0.106 4.106 18 C -0.050 4.050 19 C -0.136 4.136 20 C -0.093 4.093 21 C -0.152 4.152 22 C 0.508 3.492 23 O -0.680 6.680 24 O -0.680 6.680 25 C -0.095 4.095 26 C -0.152 4.152 27 H 0.114 0.886 28 H 0.042 0.958 29 H 0.049 0.951 30 H 0.058 0.942 31 H 0.054 0.946 32 H 0.078 0.922 33 H 0.140 0.860 34 H 0.143 0.857 35 H 0.148 0.852 36 H 0.147 0.853 37 H 0.170 0.830 38 H 0.180 0.820 39 H 0.345 0.655 40 H 0.345 0.655 41 H 0.180 0.820 42 H 0.171 0.829 43 H 0.074 0.926 44 H 0.074 0.926 45 H 0.071 0.929 46 H 0.076 0.924 47 H 0.070 0.930 48 H 0.079 0.921 49 H 0.056 0.944 50 H 0.080 0.920 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.131 -13.279 -23.045 28.121 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 C -0.217 4.217 2 C 0.113 3.887 3 C -0.209 4.209 4 O -0.310 6.310 5 C 0.056 3.944 6 C -0.110 4.110 7 N -0.002 5.002 8 H 0.260 0.740 9 H 0.272 0.728 10 C -0.075 4.075 11 C -0.159 4.159 12 C -0.070 4.070 13 C -0.124 4.124 14 C 0.311 3.689 15 O -0.466 6.466 16 O -0.468 6.468 17 C -0.123 4.123 18 C -0.068 4.068 19 C -0.175 4.175 20 C -0.130 4.130 21 C -0.155 4.155 22 C 0.341 3.659 23 O -0.595 6.595 24 O -0.596 6.596 25 C -0.132 4.132 26 C -0.190 4.190 27 H 0.132 0.868 28 H 0.061 0.939 29 H 0.068 0.932 30 H 0.077 0.923 31 H 0.073 0.927 32 H 0.097 0.903 33 H 0.158 0.842 34 H 0.161 0.839 35 H 0.165 0.835 36 H 0.165 0.835 37 H 0.187 0.813 38 H 0.197 0.803 39 H 0.182 0.818 40 H 0.182 0.818 41 H 0.197 0.803 42 H 0.189 0.811 43 H 0.093 0.907 44 H 0.093 0.907 45 H 0.090 0.910 46 H 0.095 0.905 47 H 0.089 0.911 48 H 0.098 0.902 49 H 0.075 0.925 50 H 0.099 0.901 Dipole moment (debyes) X Y Z Total from point charges 10.424 -12.632 -22.201 27.588 hybrid contribution -1.998 -0.943 -1.243 2.535 sum 8.426 -13.575 -23.444 28.371 Atomic orbital electron populations 1.22403 0.92872 1.02322 1.04134 1.21352 0.94169 0.91220 0.81964 1.22090 1.01313 0.94828 1.02656 1.87706 1.67390 1.41004 1.34923 1.21640 0.94038 0.88477 0.90282 1.24052 0.86786 1.05431 0.94704 1.44384 1.19352 1.20607 1.15868 0.73966 0.72831 1.22504 0.96686 1.04729 0.83583 1.19905 0.98521 0.95874 1.01630 1.21188 0.92415 0.95413 0.98002 1.21692 0.93924 1.03702 0.93088 1.29055 0.66189 0.89938 0.83671 1.93433 1.51612 1.36719 1.64880 1.93431 1.51583 1.37092 1.64717 1.21704 0.94686 0.94691 1.01259 1.21215 0.91948 1.00717 0.92900 1.22214 0.95212 1.01659 0.98391 1.21412 0.95185 1.01924 0.94510 1.22617 0.95241 0.96383 1.01234 1.17688 0.86428 0.78770 0.83008 1.90709 1.61170 1.57516 1.50109 1.90612 1.20848 1.68290 1.79855 1.21680 1.02142 0.94859 0.94565 1.22640 0.98804 0.98246 0.99277 0.86800 0.93871 0.93210 0.92316 0.92717 0.90265 0.84176 0.83922 0.83453 0.83545 0.81252 0.80320 0.81787 0.81809 0.80289 0.81149 0.90691 0.90697 0.91019 0.90527 0.91103 0.90200 0.92509 0.90109 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 13. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 C -0.16 -0.76 8.02 37.16 0.30 -0.46 16 2 C 0.15 0.50 0.60 -90.48 -0.05 0.45 16 3 C -0.15 -0.80 8.26 37.16 0.31 -0.49 16 4 O -0.39 1.64 9.01 -35.23 -0.32 1.32 16 5 C 0.10 -0.78 0.88 -90.48 -0.08 -0.86 16 6 C 0.01 -0.21 4.66 -3.82 -0.02 -0.23 16 7 N -0.51 10.62 1.70 -115.06 -0.20 10.42 16 8 H 0.43 -9.20 6.79 -39.29 -0.27 -9.47 16 9 H 0.44 -8.94 8.09 -39.29 -0.32 -9.26 16 10 C 0.05 -1.03 5.50 -4.98 -0.03 -1.06 16 11 C -0.16 2.84 5.36 -104.53 -0.56 2.28 16 12 C -0.05 0.82 9.68 -39.63 -0.38 0.44 16 13 C -0.11 1.11 9.75 -39.24 -0.38 0.72 16 14 C 0.33 -2.20 9.80 -38.73 -0.38 -2.58 16 15 O -0.64 -1.55 17.25 -57.73 -1.00 -2.55 16 16 O -0.64 -1.52 17.25 -57.73 -1.00 -2.52 16 17 C -0.11 1.08 9.75 -39.25 -0.38 0.70 16 18 C -0.05 0.76 9.68 -39.63 -0.38 0.38 16 19 C -0.14 0.53 5.21 -26.56 -0.14 0.39 16 20 C -0.09 -0.42 3.95 -26.47 -0.10 -0.52 16 21 C -0.15 -1.04 0.31 -155.20 -0.05 -1.09 16 22 C 0.51 8.51 5.49 36.01 0.20 8.71 16 23 O -0.68 -14.59 16.91 -20.23 -0.34 -14.93 16 24 O -0.68 -13.57 14.93 -20.22 -0.30 -13.87 16 25 C -0.09 -0.28 4.69 -25.72 -0.12 -0.40 16 26 C -0.15 0.99 4.94 -25.81 -0.13 0.86 16 27 H 0.11 1.20 5.58 -51.94 -0.29 0.91 16 28 H 0.04 0.10 8.14 -51.93 -0.42 -0.32 16 29 H 0.05 0.15 6.49 -51.93 -0.34 -0.18 16 30 H 0.06 0.26 6.47 -51.93 -0.34 -0.08 16 31 H 0.05 0.16 8.14 -51.93 -0.42 -0.26 16 32 H 0.08 0.78 7.25 -51.93 -0.38 0.41 16 33 H 0.14 -2.56 8.14 -51.93 -0.42 -2.98 16 34 H 0.14 -2.83 8.14 -51.93 -0.42 -3.25 16 35 H 0.15 -3.45 8.08 -51.93 -0.42 -3.87 16 36 H 0.15 -3.51 8.08 -51.93 -0.42 -3.92 16 37 H 0.17 -3.22 8.06 -52.48 -0.42 -3.65 16 38 H 0.18 -1.64 7.77 -52.49 -0.41 -2.05 16 39 H 0.35 0.11 8.90 45.56 0.41 0.51 16 40 H 0.35 0.10 8.90 45.56 0.41 0.50 16 41 H 0.18 -1.59 7.77 -52.48 -0.41 -2.00 16 42 H 0.17 -3.12 8.06 -52.49 -0.42 -3.54 16 43 H 0.07 -0.35 8.14 -51.93 -0.42 -0.77 16 44 H 0.07 -0.44 8.14 -51.93 -0.42 -0.87 16 45 H 0.07 0.46 8.14 -51.93 -0.42 0.04 16 46 H 0.08 0.55 6.49 -51.93 -0.34 0.21 16 47 H 0.07 0.33 8.14 -51.93 -0.42 -0.09 16 48 H 0.08 0.39 6.52 -51.93 -0.34 0.05 16 49 H 0.06 -0.58 6.64 -51.93 -0.34 -0.92 16 50 H 0.08 -0.69 8.14 -51.93 -0.42 -1.12 16 LS Contribution 382.81 15.07 5.77 5.77 Total: 0.00 -46.87 382.81 -8.21 -55.08 By element: Atomic # 1 Polarization: -37.53 SS G_CDS: -8.44 Total: -45.97 kcal Atomic # 6 Polarization: 9.63 SS G_CDS: -2.39 Total: 7.24 kcal Atomic # 7 Polarization: 10.62 SS G_CDS: -0.20 Total: 10.42 kcal Atomic # 8 Polarization: -29.59 SS G_CDS: -2.95 Total: -32.54 kcal Total LS contribution 5.77 Total: 5.77 kcal Total: -46.87 -8.21 -55.08 kcal The number of atoms in the molecule is 50 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300018644512.mol2 51 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 117.354 kcal (2) G-P(sol) polarization free energy of solvation -46.875 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 70.479 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.206 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.081 kcal (6) G-S(sol) free energy of system = (1) + (5) 62.273 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.23 seconds