Wall clock time and date at job start Wed Jan 15 2020 14:23:24 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= -1 * 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 1.53001 * 1 3 3 C 1.52993 * 109.47197 * 2 1 4 4 C 1.53001 * 109.47466 * 185.00443 * 3 2 1 5 5 N 1.46500 * 109.47293 * 180.02562 * 4 3 2 6 6 C 1.34777 * 119.99514 * 179.97438 * 5 4 3 7 7 O 1.21586 * 120.00323 * 0.02562 * 6 5 4 8 8 C 1.47513 * 119.99401 * 179.97438 * 6 5 4 9 9 N 1.31177 * 122.58439 * 359.71802 * 8 6 5 10 10 S 1.56194 * 108.93757 * 179.88748 * 9 8 6 11 11 N 1.69344 * 97.39892 * 0.32210 * 10 9 8 12 12 C 1.30918 * 106.29979 * 359.81131 * 11 10 9 13 13 O 1.35790 * 123.74118 * 179.97438 * 12 11 10 14 14 N 1.46495 * 109.47568 * 120.00876 * 2 1 3 15 15 C 1.34774 * 120.00244 * 84.99208 * 14 2 1 16 16 O 1.21275 * 120.00248 * 0.02562 * 15 14 2 17 17 C 1.50706 * 119.99968 * 180.02562 * 15 14 2 18 18 C 1.52995 * 109.46974 * 180.02562 * 17 15 14 19 19 O 1.42662 * 109.50134 * 294.89284 * 18 17 15 20 Xx 1.42104 * 108.78427 * 240.01525 * 19 18 17 21 20 O 1.42005 * 126.48073 * 180.02562 * 20 19 18 22 21 C 1.57029 * 107.04392 * 0.02562 * 20 19 18 23 22 C 1.39094 * 132.97429 * 180.02562 * 22 20 19 24 23 C 1.38062 * 119.71201 * 180.25549 * 23 22 20 25 24 C 1.38405 * 120.05404 * 359.52830 * 24 23 22 26 25 C 1.38364 * 120.37999 * 0.45429 * 25 24 23 27 26 C 1.37975 * 120.07587 * 359.78214 * 26 25 24 28 27 H 1.09004 * 109.46522 * 299.99138 * 1 2 3 29 28 H 1.08993 * 109.47662 * 59.99605 * 1 2 3 30 29 H 1.09000 * 109.47137 * 180.02562 * 1 2 3 31 30 H 1.09004 * 109.46522 * 240.00862 * 2 1 3 32 31 H 1.09004 * 109.47457 * 305.00848 * 3 2 1 33 32 H 1.09001 * 109.46734 * 65.00724 * 3 2 1 34 33 H 1.09003 * 109.46889 * 300.00112 * 4 3 2 35 34 H 1.08996 * 109.46955 * 59.99659 * 4 3 2 36 35 H 0.97000 * 120.00019 * 0.02562 * 5 4 3 37 36 H 0.97000 * 119.99518 * 264.99712 * 14 2 1 38 37 H 1.09000 * 109.46992 * 59.99852 * 17 15 14 39 38 H 1.09002 * 109.47209 * 300.00490 * 17 15 14 40 39 H 1.08998 * 109.50004 * 54.92721 * 18 17 15 41 40 H 0.96698 * 113.99655 * 359.97438 * 21 20 19 42 41 H 1.08002 * 120.14129 * 359.97135 * 23 22 20 43 42 H 1.07996 * 119.97586 * 179.72293 * 24 23 22 44 43 H 1.08003 * 119.80641 * 180.21717 * 25 24 23 45 44 H 1.08001 * 119.96036 * 179.76500 * 26 25 24 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 2.0400 1.4424 0.0000 4 6 3.5648 1.4443 -0.1258 5 7 4.0532 2.8255 -0.1252 6 6 5.3741 3.0732 -0.2264 7 8 6.1604 2.1504 -0.3187 8 6 5.8658 4.4640 -0.2263 9 7 5.0627 5.4972 -0.1359 10 16 5.9151 6.8057 -0.1631 11 7 7.4348 6.0730 -0.3088 12 6 7.2198 4.7818 -0.3282 13 8 8.2060 3.8545 -0.4362 14 7 2.0184 -0.6907 1.1960 15 6 2.1471 -2.0323 1.1941 16 8 1.8589 -2.6678 0.2021 17 6 2.6490 -2.7429 2.4247 18 6 2.7010 -4.2487 2.1585 19 8 1.3782 -4.7421 1.9539 20 8 -0.1088 -6.4585 3.0845 21 6 2.3782 -5.8483 3.8432 22 6 2.6875 -6.6350 4.9479 23 6 3.9245 -6.5146 5.5490 24 6 4.8551 -5.6214 5.0471 25 6 4.5509 -4.8377 3.9481 26 6 3.3160 -4.9459 3.3422 27 1 -0.3632 0.5137 0.8901 28 1 -0.3634 0.5138 -0.8899 29 1 -0.3633 -1.0277 0.0005 30 1 1.8933 -0.5137 -0.8901 31 1 1.6053 1.9816 -0.8417 32 1 1.7517 1.9297 0.9315 33 1 3.9995 0.9053 0.7160 34 1 3.8531 0.9570 -1.0572 35 1 3.4259 3.5617 -0.0512 36 1 2.2492 -0.1825 1.9893 37 1 1.9762 -2.5441 3.2589 38 1 3.6481 -2.3829 2.6701 39 1 3.3019 -4.4404 1.2695 40 1 -0.7830 -6.2382 2.4272 41 1 1.9613 -7.3337 5.3364 42 1 4.1675 -7.1201 6.4096 43 1 5.8229 -5.5330 5.5183 44 1 5.2807 -4.1402 3.5644 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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=-1 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 REAL300032511414.mol2 45 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 14:23:24 Heat of formation + Delta-G solvation = 49.408891 kcal Electronic energy + Delta-G solvation = -32754.742904 eV Core-core repulsion = 27842.210244 eV Total energy + Delta-G solvation = -4912.532660 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 378.123 amu Computer time = 6.39 seconds Orbital eigenvalues (eV) -40.48521 -39.85848 -39.40650 -37.68656 -36.75414 -35.72483 -34.21839 -32.64156 -32.15955 -32.00812 -31.82306 -31.06899 -30.12652 -29.72033 -28.86535 -25.59755 -24.93471 -23.31423 -22.93176 -21.83485 -20.97354 -20.40247 -20.36514 -18.93666 -17.77776 -17.62822 -16.91969 -16.62915 -16.53572 -16.36638 -15.58960 -15.44793 -15.30754 -15.08879 -14.72681 -14.62635 -14.44037 -14.20584 -13.89129 -13.73472 -13.58918 -13.44860 -13.36533 -13.04818 -12.88346 -12.86250 -12.67409 -12.22135 -12.06479 -11.77796 -11.55952 -11.45073 -11.34324 -11.07066 -10.54837 -10.45700 -10.43602 -10.24232 -10.04168 -9.92819 -9.50526 -9.39189 -9.21213 -9.03590 -8.92903 -8.64923 -8.49682 -7.55232 -6.35301 -5.82249 -2.16457 0.14657 0.21245 1.50078 2.59763 2.61571 2.63549 3.01352 3.27987 3.55816 3.62192 3.64582 3.72919 4.01572 4.20196 4.22372 4.48576 4.56591 4.62290 4.66013 4.73025 4.83032 4.88538 4.93095 4.97501 5.13544 5.23173 5.27413 5.30217 5.36554 5.44389 5.49043 5.56818 5.60621 5.65399 5.70150 5.80100 5.95301 5.99392 6.06058 6.13809 6.23466 6.39976 6.64921 6.86855 7.27233 7.38313 7.96227 8.17555 8.42677 8.91332 9.31711 Molecular weight = 378.12amu Principal moments of inertia in cm(-1) A = 0.011999 B = 0.001735 C = 0.001564 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2332.952001 B =16138.717595 C =17901.347077 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.162 4.162 2 C 0.146 3.854 3 C -0.139 4.139 4 C 0.123 3.877 5 N -0.731 5.731 6 C 0.603 3.397 7 O -0.503 6.503 8 C -0.046 4.046 9 N -0.500 5.500 10 S 0.405 5.595 11 N -0.594 5.594 12 C 0.382 3.618 13 O -0.644 6.644 14 N -0.729 5.729 15 C 0.520 3.480 16 O -0.527 6.527 17 C -0.161 4.161 18 C 0.131 3.869 19 O -0.386 6.386 20 O -0.605 6.605 21 C 0.242 3.758 22 C -0.125 4.125 23 C -0.082 4.082 24 C -0.105 4.105 25 C -0.092 4.092 26 C -0.077 4.077 27 H 0.056 0.944 28 H 0.066 0.934 29 H 0.062 0.938 30 H 0.092 0.908 31 H 0.087 0.913 32 H 0.076 0.924 33 H 0.064 0.936 34 H 0.066 0.934 35 H 0.403 0.597 36 H 0.400 0.600 37 H 0.099 0.901 38 H 0.100 0.900 39 H 0.101 0.899 40 H 0.346 0.654 41 H 0.163 0.837 42 H 0.160 0.840 43 H 0.152 0.848 44 H 0.162 0.838 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.667 -16.108 13.829 24.722 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 -0.220 4.220 2 C 0.041 3.959 3 C -0.177 4.177 4 C -0.001 4.001 5 N -0.386 5.386 6 C 0.384 3.616 7 O -0.375 6.375 8 C -0.238 4.238 9 N -0.346 5.346 10 S 0.443 5.557 11 N -0.470 5.470 12 C 0.164 3.836 13 O -0.552 6.552 14 N -0.382 5.382 15 C 0.306 3.694 16 O -0.402 6.402 17 C -0.201 4.201 18 C 0.067 3.933 19 O -0.325 6.325 20 O -0.435 6.435 21 C 0.226 3.774 22 C -0.142 4.142 23 C -0.100 4.100 24 C -0.123 4.123 25 C -0.110 4.110 26 C -0.078 4.078 27 H 0.075 0.925 28 H 0.085 0.915 29 H 0.082 0.918 30 H 0.110 0.890 31 H 0.106 0.894 32 H 0.094 0.906 33 H 0.083 0.917 34 H 0.084 0.916 35 H 0.238 0.762 36 H 0.234 0.766 37 H 0.118 0.882 38 H 0.118 0.882 39 H 0.117 0.883 40 H 0.182 0.818 41 H 0.180 0.820 42 H 0.177 0.823 43 H 0.169 0.831 44 H 0.179 0.821 Dipole moment (debyes) X Y Z Total from point charges -12.095 -16.029 13.458 24.173 hybrid contribution -0.951 -0.735 -0.216 1.221 sum -13.046 -16.764 13.242 25.032 Atomic orbital electron populations 1.22157 0.94912 1.02789 1.02142 1.20863 0.94098 0.91688 0.89201 1.22121 0.95410 0.96221 1.03952 1.21236 0.92618 0.83747 1.02475 1.45840 1.07569 1.08150 1.77069 1.17027 0.81503 0.86498 0.76521 1.90812 1.55164 1.44028 1.47466 1.22959 0.93647 0.93010 1.14191 1.72114 1.39011 1.05814 1.17706 1.81497 0.94754 1.16977 1.62443 1.77533 1.13581 1.10821 1.45081 1.20867 0.89912 0.88055 0.84774 1.93944 1.45712 1.48205 1.67351 1.46118 1.68236 1.07003 1.16823 1.20364 0.77483 0.82056 0.89494 1.90737 1.48910 1.65673 1.34887 1.22310 1.03607 0.96325 0.97853 1.20037 0.90537 0.89967 0.92746 1.95018 1.24372 1.67218 1.45911 1.93488 1.34000 1.62988 1.53069 1.31028 0.60164 0.97649 0.88560 1.21664 0.97731 1.01055 0.93789 1.21240 0.89212 0.99361 1.00191 1.21524 1.00764 0.94533 0.95449 1.21202 0.94154 1.00155 0.95512 1.23045 0.92109 0.95490 0.97163 0.92456 0.91510 0.91847 0.88985 0.89442 0.90554 0.91727 0.91588 0.76197 0.76615 0.88244 0.88163 0.88263 0.81798 0.81968 0.82297 0.83069 0.82067 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 69. 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 -1.55 9.48 37.16 0.35 -1.19 16 2 C 0.15 1.52 2.57 -67.94 -0.17 1.34 16 3 C -0.14 -1.34 4.87 -26.73 -0.13 -1.47 16 4 C 0.12 1.72 5.56 -4.04 -0.02 1.70 16 5 N -0.73 -12.58 5.55 -61.36 -0.34 -12.92 16 6 C 0.60 14.33 7.81 -12.48 -0.10 14.24 16 7 O -0.50 -13.90 15.72 -13.00 -0.20 -14.10 16 8 C -0.05 -1.20 6.69 -83.91 -0.56 -1.76 16 9 N -0.50 -11.08 10.83 24.03 0.26 -10.82 16 10 S 0.40 8.69 24.20 -107.50 -2.60 6.09 16 11 N -0.59 -16.65 12.18 28.50 0.35 -16.30 16 12 C 0.38 11.67 8.19 -17.49 -0.14 11.52 16 13 O -0.64 -22.98 17.64 -37.37 -0.66 -23.64 16 14 N -0.73 -7.33 4.53 -53.81 -0.24 -7.58 16 15 C 0.52 6.48 7.68 -10.98 -0.08 6.40 16 16 O -0.53 -8.86 15.09 -8.78 -0.13 -8.99 16 17 C -0.16 -1.51 5.39 -27.88 -0.15 -1.66 16 18 C 0.13 1.49 3.12 -27.98 -0.09 1.40 16 19 O -0.39 -6.21 13.93 -63.50 -0.88 -7.10 16 20 O -0.60 -9.75 18.54 -56.57 -1.05 -10.80 16 21 C 0.24 2.23 10.28 -38.81 -0.40 1.83 16 22 C -0.12 -0.67 10.09 -39.33 -0.40 -1.06 16 23 C -0.08 -0.21 10.04 -39.58 -0.40 -0.60 16 24 C -0.10 -0.26 10.04 -39.47 -0.40 -0.66 16 25 C -0.09 -0.40 10.04 -39.63 -0.40 -0.80 16 26 C -0.08 -0.61 5.56 -104.35 -0.58 -1.19 16 27 H 0.06 0.48 8.14 -51.93 -0.42 0.06 16 28 H 0.07 0.56 8.14 -51.93 -0.42 0.14 16 29 H 0.06 0.74 8.14 -51.93 -0.42 0.32 16 30 H 0.09 1.14 7.58 -51.93 -0.39 0.75 16 31 H 0.09 0.78 8.14 -51.93 -0.42 0.36 16 32 H 0.08 0.64 8.14 -51.93 -0.42 0.21 16 33 H 0.06 0.92 7.75 -51.93 -0.40 0.51 16 34 H 0.07 1.02 8.14 -51.93 -0.42 0.59 16 35 H 0.40 6.12 7.96 -40.82 -0.32 5.80 16 36 H 0.40 3.06 8.60 -40.82 -0.35 2.71 16 37 H 0.10 0.84 8.14 -51.93 -0.42 0.41 16 38 H 0.10 0.65 8.14 -51.93 -0.42 0.22 16 39 H 0.10 1.19 7.95 -51.93 -0.41 0.78 16 40 H 0.35 4.80 9.30 45.56 0.42 5.22 16 41 H 0.16 0.68 8.06 -52.49 -0.42 0.25 16 42 H 0.16 -0.09 8.06 -52.49 -0.42 -0.51 16 43 H 0.15 0.00 8.06 -52.48 -0.42 -0.43 16 44 H 0.16 0.41 8.06 -52.49 -0.42 -0.02 16 LS Contribution 402.13 15.07 6.06 6.06 Total: -1.00 -45.02 402.13 -9.65 -54.67 By element: Atomic # 1 Polarization: 23.93 SS G_CDS: -6.54 Total: 17.39 kcal Atomic # 6 Polarization: 31.70 SS G_CDS: -3.67 Total: 28.03 kcal Atomic # 7 Polarization: -47.64 SS G_CDS: 0.02 Total: -47.61 kcal Atomic # 8 Polarization: -61.70 SS G_CDS: -2.93 Total: -64.63 kcal Atomic # 16 Polarization: 8.69 SS G_CDS: -2.60 Total: 6.09 kcal Total LS contribution 6.06 Total: 6.06 kcal Total: -45.02 -9.65 -54.67 kcal The number of atoms in the molecule is 44 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. REAL300032511414.mol2 45 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 104.079 kcal (2) G-P(sol) polarization free energy of solvation -45.019 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 59.060 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.651 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.670 kcal (6) G-S(sol) free energy of system = (1) + (5) 49.409 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.40 seconds