Wall clock time and date at job start Fri Jan 17 2020 00:00:32 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 O 2 2 C 1.21924 * 1 3 3 O 1.21933 * 119.99855 * 2 1 4 4 C 1.50693 * 120.00532 * 180.02562 * 2 1 3 5 5 N 1.46905 * 109.47001 * 29.99861 * 4 2 1 6 6 H 1.00904 * 109.47047 * 305.00436 * 5 4 2 7 7 H 1.00897 * 109.47196 * 185.00224 * 5 4 2 8 8 C 1.46902 * 109.47071 * 65.00156 * 5 4 2 9 9 C 1.50696 * 109.47055 * 179.97438 * 8 5 4 10 10 C 1.38372 * 119.87624 * 90.00103 * 9 8 5 11 11 C 1.37974 * 120.12217 * 179.97438 * 10 9 8 12 12 C 1.39386 * 119.87591 * 0.02562 * 11 10 9 13 Xx 1.57007 * 120.11998 * 179.97438 * 12 11 10 14 13 O 1.41999 * 120.00120 * 0.02562 * 13 12 11 15 14 O 1.42000 * 119.99657 * 179.97438 * 13 12 11 16 15 C 1.39393 * 119.76082 * 0.25305 * 12 11 10 17 16 C 1.37971 * 119.86936 * 359.51307 * 16 12 11 18 17 C 1.50701 * 109.47231 * 270.00085 * 4 2 1 19 18 C 1.36097 * 120.17198 * 99.99554 * 18 4 2 20 19 C 1.39380 * 120.99029 * 179.97438 * 19 18 4 21 20 C 1.36087 * 120.99386 * 0.04514 * 20 19 18 22 21 C 1.40541 * 119.65578 * 359.97438 * 21 20 19 23 22 C 1.40511 * 121.29046 * 179.97438 * 22 21 20 24 23 C 1.36124 * 119.65238 * 180.02562 * 23 22 21 25 24 C 1.39337 * 120.98922 * 0.02562 * 24 23 22 26 25 C 1.36128 * 120.98973 * 0.02562 * 25 24 23 27 26 C 1.40504 * 119.65116 * 359.68365 * 26 25 24 28 27 H 1.08997 * 109.47540 * 149.99589 * 4 2 1 29 28 H 1.09000 * 109.46885 * 60.00194 * 8 5 4 30 29 H 1.08999 * 109.46920 * 300.00556 * 8 5 4 31 30 H 1.08005 * 119.93680 * 359.97438 * 10 9 8 32 31 H 1.08002 * 120.06104 * 179.97438 * 11 10 9 33 32 H 0.96692 * 114.00189 * 180.02562 * 14 13 12 34 33 H 0.96708 * 113.99780 * 179.97438 * 15 13 12 35 34 H 1.07997 * 120.06280 * 179.74775 * 16 12 11 36 35 H 1.08011 * 119.93633 * 180.23315 * 17 16 12 37 36 H 1.07997 * 119.50562 * 359.97438 * 19 18 4 38 37 H 1.07998 * 119.50201 * 180.02562 * 20 19 18 39 38 H 1.08009 * 120.17023 * 179.97438 * 21 20 19 40 39 H 1.07994 * 120.17206 * 359.97438 * 23 22 21 41 40 H 1.08003 * 119.50696 * 180.02562 * 24 23 22 42 41 H 1.07996 * 119.50276 * 179.97438 * 25 24 23 43 42 H 1.08001 * 120.17419 * 179.97438 * 26 25 24 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8289 1.0560 0.0000 4 6 1.9728 -1.3050 -0.0006 5 7 1.1789 -2.3285 -0.6935 6 1 0.2661 -2.3912 -0.2682 7 1 1.6450 -3.2206 -0.6227 8 6 1.0356 -1.9619 -2.1088 9 6 0.2217 -3.0122 -2.8198 10 6 -1.1549 -2.8891 -2.8869 11 6 -1.9049 -3.8475 -3.5371 12 6 -1.2734 -4.9415 -4.1264 13 8 -3.5342 -5.9117 -4.9380 14 8 -1.4753 -7.1489 -5.4670 15 6 0.1131 -5.0635 -4.0507 16 6 0.8536 -4.0967 -3.4022 17 6 2.2240 -1.7406 1.4200 18 6 1.4309 -2.6846 1.9964 19 6 1.6482 -3.1005 3.3088 20 6 2.6592 -2.5742 4.0525 21 6 3.4990 -1.5968 3.4916 22 6 4.5527 -1.0300 4.2284 23 6 5.3454 -0.0853 3.6522 24 6 5.1282 0.3305 2.3402 25 6 4.1166 -0.1956 1.5966 26 6 3.2812 -1.1775 2.1553 27 1 2.9252 -1.1744 -0.5144 28 1 2.0217 -1.8943 -2.5683 29 1 0.5322 -0.9982 -2.1853 30 1 -1.6431 -2.0412 -2.4296 31 1 -2.9793 -3.7506 -3.5885 32 1 -3.9690 -6.6330 -5.4131 33 1 -2.0794 -7.7686 -5.8987 34 1 0.6070 -5.9112 -4.5021 35 1 1.9283 -4.1882 -3.3462 36 1 0.6210 -3.1178 1.4284 37 1 1.0044 -3.8515 3.7423 38 1 2.8153 -2.9060 5.0684 39 1 4.7321 -1.3417 5.2467 40 1 6.1549 0.3485 4.2206 41 1 5.7716 1.0820 1.9070 42 1 3.9599 0.1367 0.5810 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300018376506.mol2 43 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 00:00:32 Heat of formation + Delta-G solvation = 143.249726 kcal Electronic energy + Delta-G solvation = -28439.047677 eV Core-core repulsion = 24281.122917 eV Total energy + Delta-G solvation = -4157.924760 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 324.142 amu Computer time = 3.69 seconds Orbital eigenvalues (eV) -43.20803 -41.60353 -40.62279 -38.60975 -37.53962 -34.95526 -34.62150 -33.40364 -33.35346 -33.10936 -32.61627 -31.46491 -30.70238 -28.45718 -27.57310 -24.93567 -24.46560 -24.10012 -23.48224 -22.54716 -21.43514 -19.92755 -19.44706 -18.74904 -18.13234 -17.79710 -17.41251 -17.36978 -16.92889 -16.82779 -16.03509 -15.93927 -15.71438 -15.68626 -15.46075 -15.11155 -15.06264 -14.95742 -14.82368 -14.58185 -14.52453 -14.29313 -14.20914 -14.09735 -13.59916 -13.25525 -13.04452 -12.48703 -12.10688 -11.85462 -11.46746 -11.31771 -11.27455 -11.25276 -11.12507 -10.08622 -9.99745 -9.83092 -9.75406 -9.71223 -8.86632 -6.41621 -3.28345 -1.35824 -0.95683 -0.66014 -0.09992 0.31290 0.93255 1.34949 1.83214 1.84625 2.17731 2.35077 2.50439 2.60899 2.69580 2.83168 2.85944 2.91603 3.03429 3.23743 3.44269 3.46583 3.57572 3.61247 3.64316 3.77630 3.82904 3.83320 3.88442 3.90851 4.03058 4.09088 4.09609 4.27963 4.32504 4.33130 4.42283 4.42606 4.55081 4.83270 4.95212 5.10078 5.11210 5.22646 5.53335 5.59163 5.66124 5.95042 6.34160 6.52841 8.14443 8.38581 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.660 6.660 2 C 0.499 3.501 3 O -0.622 6.622 4 C -0.010 4.010 5 N -0.486 5.486 6 H 0.430 0.570 7 H 0.413 0.587 8 C 0.047 3.953 9 C -0.144 4.144 10 C -0.044 4.044 11 C -0.106 4.106 12 C 0.328 3.672 13 O -0.646 6.646 14 O -0.653 6.653 15 C -0.109 4.109 16 C -0.054 4.054 17 C -0.080 4.080 18 C -0.125 4.125 19 C -0.114 4.114 20 C -0.091 4.091 21 C -0.045 4.045 22 C -0.113 4.113 23 C -0.105 4.105 24 C -0.111 4.111 25 C -0.095 4.095 26 C -0.035 4.035 27 H 0.143 0.857 28 H 0.142 0.858 29 H 0.156 0.844 30 H 0.179 0.821 31 H 0.180 0.820 32 H 0.342 0.658 33 H 0.341 0.659 34 H 0.179 0.821 35 H 0.171 0.829 36 H 0.112 0.888 37 H 0.130 0.870 38 H 0.133 0.867 39 H 0.130 0.870 40 H 0.127 0.873 41 H 0.128 0.872 42 H 0.140 0.860 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.816 -7.683 -0.175 9.637 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 O -0.575 6.575 2 C 0.327 3.673 3 O -0.531 6.531 4 C -0.115 4.115 5 N 0.021 4.979 6 H 0.266 0.734 7 H 0.244 0.756 8 C -0.075 4.075 9 C -0.144 4.144 10 C -0.062 4.062 11 C -0.124 4.124 12 C 0.316 3.684 13 O -0.475 6.475 14 O -0.483 6.483 15 C -0.126 4.126 16 C -0.073 4.073 17 C -0.081 4.081 18 C -0.144 4.144 19 C -0.132 4.132 20 C -0.109 4.109 21 C -0.045 4.045 22 C -0.131 4.131 23 C -0.123 4.123 24 C -0.129 4.129 25 C -0.112 4.112 26 C -0.035 4.035 27 H 0.160 0.840 28 H 0.160 0.840 29 H 0.174 0.826 30 H 0.196 0.804 31 H 0.197 0.803 32 H 0.178 0.822 33 H 0.177 0.823 34 H 0.196 0.804 35 H 0.188 0.812 36 H 0.130 0.870 37 H 0.148 0.852 38 H 0.151 0.849 39 H 0.148 0.852 40 H 0.145 0.855 41 H 0.146 0.854 42 H 0.158 0.842 Dipole moment (debyes) X Y Z Total from point charges 6.521 -5.950 0.380 8.836 hybrid contribution -1.264 -2.189 -0.842 2.664 sum 5.257 -8.139 -0.462 9.701 Atomic orbital electron populations 1.90862 1.15829 1.88234 1.62585 1.17840 0.86549 0.84287 0.78607 1.90912 1.72986 1.29824 1.59345 1.24449 1.00298 0.94508 0.92262 1.44199 1.20771 1.17603 1.15331 0.73415 0.75648 1.22445 1.05934 1.01408 0.77753 1.20046 0.94461 0.96723 1.03210 1.21431 0.91912 0.97226 0.95678 1.21749 1.05541 0.89338 0.95742 1.28979 0.79273 0.71879 0.88292 1.93452 1.29427 1.44928 1.79705 1.93447 1.28878 1.45937 1.80004 1.21651 0.89307 1.01979 0.99713 1.21206 1.00789 0.90259 0.95005 1.19028 0.97383 0.98190 0.93510 1.20384 0.98466 0.98669 0.96838 1.20693 0.98275 1.00597 0.93621 1.21171 0.94469 0.95228 1.00015 1.18089 0.96448 0.97002 0.92973 1.21046 0.94808 0.97417 0.99799 1.21005 0.99312 0.96646 0.95326 1.20976 0.97956 0.99596 0.94369 1.21285 0.93792 0.94717 1.01437 1.17622 0.95123 0.97401 0.93396 0.83995 0.84031 0.82644 0.80415 0.80268 0.82191 0.82281 0.80422 0.81198 0.86977 0.85195 0.84922 0.85174 0.85532 0.85436 0.84190 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 48. 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 O -0.66 -5.25 16.46 -20.23 -0.33 -5.58 16 2 C 0.50 2.66 5.99 36.00 0.22 2.87 16 3 O -0.62 -6.83 16.48 -20.24 -0.33 -7.17 16 4 C -0.01 0.04 1.90 -70.02 -0.13 -0.10 16 5 N -0.49 5.18 0.99 -110.46 -0.11 5.07 16 6 H 0.43 -4.48 6.51 -39.29 -0.26 -4.73 16 7 H 0.41 -6.27 8.31 -39.29 -0.33 -6.59 16 8 C 0.05 -0.52 5.21 -4.98 -0.03 -0.54 16 9 C -0.14 1.57 5.36 -104.53 -0.56 1.01 16 10 C -0.04 0.39 9.68 -39.63 -0.38 0.01 16 11 C -0.11 0.61 9.75 -39.25 -0.38 0.23 16 12 C 0.33 -1.05 9.80 -38.72 -0.38 -1.43 16 13 O -0.65 -3.38 17.25 -57.73 -1.00 -4.38 16 14 O -0.65 -3.25 17.25 -57.73 -1.00 -4.24 16 15 C -0.11 0.74 9.75 -39.25 -0.38 0.36 16 16 C -0.05 0.60 9.68 -39.63 -0.38 0.21 16 17 C -0.08 0.13 5.00 -104.52 -0.52 -0.40 16 18 C -0.13 0.43 9.01 -39.93 -0.36 0.07 16 19 C -0.11 0.26 9.95 -39.93 -0.40 -0.14 16 20 C -0.09 0.08 9.77 -39.49 -0.39 -0.30 16 21 C -0.05 -0.04 5.74 -106.83 -0.61 -0.66 16 22 C -0.11 -0.04 9.77 -39.49 -0.39 -0.43 16 23 C -0.10 -0.05 9.95 -39.93 -0.40 -0.44 16 24 C -0.11 -0.14 9.95 -39.93 -0.40 -0.53 16 25 C -0.09 -0.18 8.85 -39.49 -0.35 -0.53 16 26 C -0.03 -0.05 5.74 -106.83 -0.61 -0.66 16 27 H 0.14 -0.81 6.94 -51.93 -0.36 -1.17 16 28 H 0.14 -1.94 8.05 -51.93 -0.42 -2.36 16 29 H 0.16 -1.21 6.67 -51.93 -0.35 -1.56 16 30 H 0.18 -1.74 8.06 -52.48 -0.42 -2.16 16 31 H 0.18 -0.87 7.77 -52.49 -0.41 -1.27 16 32 H 0.34 0.98 8.90 45.56 0.41 1.39 16 33 H 0.34 0.94 8.90 45.56 0.41 1.34 16 34 H 0.18 -1.11 7.77 -52.49 -0.41 -1.51 16 35 H 0.17 -2.46 8.06 -52.48 -0.42 -2.88 16 36 H 0.11 -0.86 6.27 -52.49 -0.33 -1.18 16 37 H 0.13 -0.57 8.06 -52.49 -0.42 -0.99 16 38 H 0.13 -0.37 8.06 -52.48 -0.42 -0.79 16 39 H 0.13 -0.23 8.06 -52.49 -0.42 -0.66 16 40 H 0.13 -0.20 8.06 -52.48 -0.42 -0.62 16 41 H 0.13 -0.05 8.06 -52.49 -0.42 -0.47 16 42 H 0.14 0.26 5.48 -52.49 -0.29 -0.03 16 LS Contribution 357.28 15.07 5.38 5.38 Total: 0.00 -29.06 357.28 -9.51 -38.57 By element: Atomic # 1 Polarization: -20.97 SS G_CDS: -5.29 Total: -26.26 kcal Atomic # 6 Polarization: 5.44 SS G_CDS: -6.84 Total: -1.40 kcal Atomic # 7 Polarization: 5.18 SS G_CDS: -0.11 Total: 5.07 kcal Atomic # 8 Polarization: -18.71 SS G_CDS: -2.66 Total: -21.37 kcal Total LS contribution 5.38 Total: 5.38 kcal Total: -29.06 -9.51 -38.57 kcal The number of atoms in the molecule is 42 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. REAL300018376506.mol2 43 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 181.822 kcal (2) G-P(sol) polarization free energy of solvation -29.063 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 152.759 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.510 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -38.572 kcal (6) G-S(sol) free energy of system = (1) + (5) 143.250 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.69 seconds