Wall clock time and date at job start Wed Jan 15 2020 11:04:18 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 1.52997 * 1 3 3 N 1.46506 * 109.46691 * 2 1 4 4 C 1.34773 * 119.99969 * 274.72265 * 3 2 1 5 5 O 1.21281 * 120.00220 * 0.02562 * 4 3 2 6 6 C 1.50706 * 120.00080 * 180.02562 * 4 3 2 7 7 C 1.52992 * 109.47274 * 180.02562 * 6 4 3 8 8 O 1.42666 * 109.49913 * 294.22425 * 7 6 4 9 Xx 1.42028 * 108.83109 * 240.00271 * 8 7 6 10 9 O 1.41996 * 126.49300 * 180.02562 * 9 8 7 11 10 C 1.57027 * 107.02872 * 0.03214 * 9 8 7 12 11 C 1.39091 * 132.97041 * 179.97438 * 11 9 8 13 12 C 1.38069 * 119.71396 * 180.02562 * 12 11 9 14 13 C 1.38395 * 120.05124 * 0.02562 * 13 12 11 15 14 C 1.38361 * 120.38680 * 359.97438 * 14 13 12 16 15 C 1.37982 * 120.07389 * 0.03231 * 15 14 13 17 16 C 1.52993 * 109.47602 * 120.00002 * 2 1 3 18 17 C 1.52997 * 109.47602 * 179.97438 * 17 2 1 19 18 N 1.46506 * 109.46931 * 59.99874 * 17 2 1 20 19 C 1.34777 * 119.99996 * 204.99964 * 19 17 2 21 20 O 1.21588 * 120.00178 * 0.02562 * 20 19 17 22 21 C 1.47516 * 119.99853 * 180.02562 * 20 19 17 23 22 N 1.31170 * 122.57929 * 359.71138 * 22 20 19 24 23 S 1.56198 * 108.93586 * 179.88730 * 23 22 20 25 24 N 1.69338 * 97.39762 * 0.32937 * 24 23 22 26 25 C 1.30922 * 106.29708 * 359.80514 * 25 24 23 27 26 O 1.35792 * 123.73459 * 179.97438 * 26 25 24 28 27 H 1.09001 * 109.47659 * 299.99430 * 1 2 3 29 28 H 1.08995 * 109.47574 * 60.00208 * 1 2 3 30 29 H 1.09002 * 109.46832 * 179.97438 * 1 2 3 31 30 H 1.08999 * 109.46983 * 240.00261 * 2 1 3 32 31 H 0.97005 * 119.99811 * 95.00317 * 3 2 1 33 32 H 1.09004 * 109.46762 * 300.00389 * 6 4 3 34 33 H 1.08998 * 109.46924 * 59.99727 * 6 4 3 35 34 H 1.08998 * 109.50404 * 54.29522 * 7 6 4 36 35 H 0.96700 * 113.99944 * 359.97438 * 10 9 8 37 36 H 1.07998 * 120.14469 * 0.05705 * 12 11 9 38 37 H 1.08001 * 119.97362 * 179.97438 * 13 12 11 39 38 H 1.08002 * 119.80714 * 179.97438 * 14 13 12 40 39 H 1.07993 * 119.96875 * 180.02562 * 15 14 13 41 40 H 1.09001 * 109.47077 * 300.00924 * 17 2 1 42 41 H 1.09002 * 109.46832 * 60.00019 * 18 17 2 43 42 H 1.08998 * 109.47326 * 180.02562 * 18 17 2 44 43 H 1.08999 * 109.46983 * 300.00259 * 18 17 2 45 44 H 0.96996 * 120.00117 * 25.00336 * 19 17 2 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 7 2.0182 1.3813 0.0000 4 6 2.1522 2.0487 -1.1632 5 8 1.8681 1.5059 -2.2099 6 6 2.6550 3.4694 -1.1633 7 6 2.7122 3.9900 -2.6007 8 8 3.6943 3.2590 -3.3333 9 8 5.8300 3.8357 -4.5737 10 6 4.2683 5.5955 -3.3098 11 6 4.8414 6.8537 -3.4617 12 6 4.2305 7.9565 -2.8989 13 6 3.0531 7.8085 -2.1867 14 6 2.4802 6.5584 -2.0336 15 6 3.0819 5.4490 -2.5915 16 6 2.0401 -0.7212 1.2491 17 6 3.5700 -0.7218 1.2488 18 7 1.5517 -2.1025 1.2492 19 6 1.4231 -2.7718 2.4119 20 8 1.7119 -2.2291 3.4609 21 6 0.9319 -4.1627 2.4118 22 7 0.6009 -4.7948 1.3112 23 16 0.1301 -6.2384 1.6777 24 7 0.3298 -6.1136 3.3546 25 6 0.7783 -4.9049 3.5823 26 8 1.0618 -4.4266 4.8212 27 1 -0.3634 0.5137 0.8900 28 1 -0.3634 0.5138 -0.8899 29 1 -0.3633 -1.0277 -0.0005 30 1 1.8933 -0.5138 -0.8900 31 1 2.2489 1.8142 0.8369 32 1 1.9800 4.0936 -0.5777 33 1 3.6523 3.5018 -0.7247 34 1 1.7378 3.8639 -3.0726 35 1 5.9106 2.8939 -4.7776 36 1 5.7602 6.9675 -4.0179 37 1 4.6721 8.9354 -3.0139 38 1 2.5788 8.6738 -1.7477 39 1 1.5612 6.4506 -1.4768 40 1 1.6766 -0.2075 2.1392 41 1 3.9337 0.3058 1.2486 42 1 3.9334 -1.2360 2.1385 43 1 3.9330 -1.2358 0.3588 44 1 1.3210 -2.5353 0.4124 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 REAL300030909875.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 11:04:18 Heat of formation + Delta-G solvation = 61.852891 kcal Electronic energy + Delta-G solvation = -33205.147987 eV Core-core repulsion = 28293.154939 eV Total energy + Delta-G solvation = -4911.993048 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 = 8.89 seconds Orbital eigenvalues (eV) -40.45064 -40.01127 -39.47308 -38.00823 -36.59403 -35.64202 -33.91131 -32.82666 -31.98049 -31.80560 -31.16918 -30.96081 -30.35039 -29.72963 -29.29322 -25.65509 -24.92338 -23.73573 -22.91338 -21.81593 -20.94065 -20.61034 -20.00437 -19.13581 -17.88580 -17.73719 -17.14757 -16.67777 -16.34087 -15.98161 -15.58993 -15.44695 -15.29489 -14.90278 -14.53138 -14.43040 -14.30224 -14.09584 -13.88175 -13.65812 -13.53749 -13.34006 -13.24950 -13.16602 -13.02070 -12.95887 -12.39121 -12.16855 -11.98640 -11.76660 -11.62353 -11.61160 -11.38169 -10.70279 -10.61584 -10.58027 -10.31007 -10.13888 -9.96673 -9.88748 -9.53152 -9.39043 -9.24076 -9.17632 -8.80424 -8.73821 -8.65290 -7.80856 -6.36933 -5.80440 -2.01619 0.22627 0.27212 1.35620 2.45817 2.62814 2.66090 2.90579 3.10454 3.41135 3.65079 3.74839 3.85511 4.07102 4.25088 4.27947 4.38345 4.46327 4.59667 4.68766 4.85898 4.89458 4.98415 5.00586 5.15107 5.18353 5.27094 5.40703 5.42341 5.50268 5.51460 5.57636 5.67634 5.70428 5.72673 5.76003 5.84200 5.89539 6.08165 6.19304 6.32434 6.39659 6.40826 6.47729 6.82136 7.40560 7.47980 7.85465 8.19996 8.22866 8.79649 9.05409 Molecular weight = 378.12amu Principal moments of inertia in cm(-1) A = 0.020604 B = 0.001609 C = 0.001574 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1358.629122 B =17401.846625 C =17783.858588 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 0.137 3.863 3 N -0.724 5.724 4 C 0.520 3.480 5 O -0.524 6.524 6 C -0.158 4.158 7 C 0.135 3.865 8 O -0.405 6.405 9 O -0.622 6.622 10 C 0.240 3.760 11 C -0.125 4.125 12 C -0.085 4.085 13 C -0.109 4.109 14 C -0.097 4.097 15 C -0.081 4.081 16 C 0.139 3.861 17 C -0.163 4.163 18 N -0.719 5.719 19 C 0.606 3.394 20 O -0.500 6.500 21 C -0.036 4.036 22 N -0.502 5.502 23 S 0.441 5.559 24 N -0.586 5.586 25 C 0.379 3.621 26 O -0.618 6.618 27 H 0.058 0.942 28 H 0.061 0.939 29 H 0.070 0.930 30 H 0.093 0.907 31 H 0.400 0.600 32 H 0.096 0.904 33 H 0.099 0.901 34 H 0.092 0.908 35 H 0.343 0.657 36 H 0.161 0.839 37 H 0.157 0.843 38 H 0.148 0.852 39 H 0.157 0.843 40 H 0.092 0.908 41 H 0.062 0.938 42 H 0.067 0.933 43 H 0.058 0.942 44 H 0.405 0.595 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.577 26.228 -12.344 29.031 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 0.032 3.968 3 N -0.377 5.377 4 C 0.306 3.694 5 O -0.399 6.399 6 C -0.198 4.198 7 C 0.071 3.929 8 O -0.342 6.342 9 O -0.451 6.451 10 C 0.223 3.777 11 C -0.143 4.143 12 C -0.103 4.103 13 C -0.127 4.127 14 C -0.115 4.115 15 C -0.082 4.082 16 C 0.033 3.967 17 C -0.221 4.221 18 N -0.374 5.374 19 C 0.388 3.612 20 O -0.372 6.372 21 C -0.226 4.226 22 N -0.348 5.348 23 S 0.477 5.523 24 N -0.464 5.464 25 C 0.161 3.839 26 O -0.526 6.526 27 H 0.077 0.923 28 H 0.080 0.920 29 H 0.089 0.911 30 H 0.111 0.889 31 H 0.234 0.766 32 H 0.114 0.886 33 H 0.118 0.882 34 H 0.109 0.891 35 H 0.178 0.822 36 H 0.178 0.822 37 H 0.175 0.825 38 H 0.166 0.834 39 H 0.174 0.826 40 H 0.110 0.890 41 H 0.081 0.919 42 H 0.086 0.914 43 H 0.077 0.923 44 H 0.241 0.759 Dipole moment (debyes) X Y Z Total from point charges 1.203 25.543 -12.900 28.641 hybrid contribution 0.846 0.286 0.406 0.981 sum 2.048 25.829 -12.494 28.765 Atomic orbital electron populations 1.22158 0.94635 1.03022 1.02188 1.21097 0.94545 0.82327 0.98832 1.45944 1.68307 1.14262 1.09225 1.20390 0.77384 0.88160 0.83480 1.90745 1.48888 1.69165 1.31129 1.22301 1.03712 0.94221 0.99600 1.19926 0.96287 0.84824 0.91866 1.95052 1.35065 1.30817 1.73233 1.93484 1.47849 1.25784 1.78029 1.31042 0.86971 0.68060 0.91630 1.21640 1.03389 0.87268 1.02007 1.21197 0.95320 0.96607 0.97155 1.21452 0.95440 0.97815 0.97980 1.21125 1.00918 0.90179 0.99265 1.23199 0.90829 0.97622 0.96526 1.21012 0.94430 0.83199 0.98019 1.22190 0.94925 1.02068 1.02965 1.45763 1.68785 1.13264 1.09616 1.16952 0.77460 0.83508 0.83310 1.90817 1.48092 1.67245 1.31027 1.23006 1.10703 0.98574 0.90272 1.72171 1.16288 1.12716 1.33623 1.81576 1.55152 1.10437 1.05110 1.77521 1.40503 1.23083 1.05301 1.20866 0.85292 0.85182 0.92564 1.93951 1.63893 1.76789 1.17983 0.92292 0.92017 0.91117 0.88858 0.76586 0.88591 0.88226 0.89131 0.82189 0.82157 0.82547 0.83420 0.82571 0.88963 0.91862 0.91442 0.92322 0.75937 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 88. 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 -2.00 9.33 37.16 0.35 -1.65 16 2 C 0.14 1.72 2.21 -67.93 -0.15 1.57 16 3 N -0.72 -7.74 4.38 -53.81 -0.24 -7.97 16 4 C 0.52 6.56 7.68 -10.98 -0.08 6.48 16 5 O -0.52 -9.00 15.10 -8.08 -0.12 -9.12 16 6 C -0.16 -1.47 5.39 -27.88 -0.15 -1.62 16 7 C 0.14 1.57 3.12 -27.98 -0.09 1.48 16 8 O -0.40 -6.96 13.97 -63.29 -0.88 -7.84 16 9 O -0.62 -11.08 18.54 -56.58 -1.05 -12.13 16 10 C 0.24 2.39 10.27 -38.81 -0.40 1.99 16 11 C -0.13 -0.75 10.09 -39.33 -0.40 -1.14 16 12 C -0.08 -0.23 10.04 -39.59 -0.40 -0.63 16 13 C -0.11 -0.25 10.04 -39.48 -0.40 -0.65 16 14 C -0.10 -0.38 10.04 -39.63 -0.40 -0.78 16 15 C -0.08 -0.65 5.56 -104.35 -0.58 -1.23 16 16 C 0.14 1.97 2.21 -67.93 -0.15 1.82 16 17 C -0.16 -2.23 9.33 37.16 0.35 -1.88 16 18 N -0.72 -12.31 4.38 -54.86 -0.24 -12.55 16 19 C 0.61 13.78 7.77 -12.48 -0.10 13.68 16 20 O -0.50 -13.06 15.38 -13.00 -0.20 -13.26 16 21 C -0.04 -0.88 6.69 -83.92 -0.56 -1.44 16 22 N -0.50 -10.74 10.83 24.02 0.26 -10.48 16 23 S 0.44 9.03 24.20 -107.50 -2.60 6.43 16 24 N -0.59 -15.68 12.18 28.49 0.35 -15.34 16 25 C 0.38 11.05 8.19 -17.49 -0.14 10.90 16 26 O -0.62 -21.07 17.64 -37.38 -0.66 -21.73 16 27 H 0.06 0.69 8.14 -51.93 -0.42 0.27 16 28 H 0.06 0.78 8.14 -51.93 -0.42 0.36 16 29 H 0.07 0.92 7.45 -51.93 -0.39 0.53 16 30 H 0.09 1.33 7.57 -51.93 -0.39 0.94 16 31 H 0.40 3.20 8.39 -40.82 -0.34 2.85 16 32 H 0.10 0.52 8.14 -51.93 -0.42 0.10 16 33 H 0.10 0.88 8.14 -51.93 -0.42 0.46 16 34 H 0.09 1.09 7.93 -51.93 -0.41 0.68 16 35 H 0.34 5.41 9.30 45.56 0.42 5.84 16 36 H 0.16 0.80 8.06 -52.49 -0.42 0.38 16 37 H 0.16 -0.05 8.06 -52.49 -0.42 -0.47 16 38 H 0.15 -0.08 8.06 -52.49 -0.42 -0.50 16 39 H 0.16 0.23 8.06 -52.49 -0.42 -0.19 16 40 H 0.09 1.37 7.58 -51.93 -0.39 0.98 16 41 H 0.06 0.71 7.45 -51.93 -0.39 0.33 16 42 H 0.07 1.07 8.14 -51.93 -0.42 0.65 16 43 H 0.06 0.80 8.14 -51.93 -0.42 0.38 16 44 H 0.41 6.43 7.88 -40.82 -0.32 6.11 16 LS Contribution 399.17 15.07 6.02 6.02 Total: -1.00 -42.31 399.17 -9.11 -51.41 By element: Atomic # 1 Polarization: 26.11 SS G_CDS: -6.44 Total: 19.67 kcal Atomic # 6 Polarization: 30.21 SS G_CDS: -3.30 Total: 26.91 kcal Atomic # 7 Polarization: -46.47 SS G_CDS: 0.13 Total: -46.34 kcal Atomic # 8 Polarization: -61.17 SS G_CDS: -2.91 Total: -64.09 kcal Atomic # 16 Polarization: 9.03 SS G_CDS: -2.60 Total: 6.43 kcal Total LS contribution 6.02 Total: 6.02 kcal Total: -42.31 -9.11 -51.41 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. REAL300030909875.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 113.267 kcal (2) G-P(sol) polarization free energy of solvation -42.306 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 70.961 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.108 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.414 kcal (6) G-S(sol) free energy of system = (1) + (5) 61.853 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.89 seconds