Wall clock time and date at job start Wed Jan 15 2020 15:15:17 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 1.52999 * 1 3 3 N 1.46498 * 109.47221 * 2 1 4 4 C 1.34776 * 119.99639 * 82.62299 * 3 2 1 5 5 O 1.21603 * 119.99688 * 184.09467 * 4 3 2 6 6 C 1.47506 * 120.00503 * 3.82427 * 4 3 2 7 7 N 1.31180 * 122.57533 * 353.77290 * 6 4 3 8 8 S 1.56195 * 108.93106 * 179.89111 * 7 6 4 9 9 N 1.69334 * 97.40337 * 0.32562 * 8 7 6 10 10 C 1.30929 * 106.29879 * 359.81489 * 9 8 7 11 11 O 1.35792 * 123.73752 * 179.97438 * 10 9 8 12 12 C 1.46495 * 120.00012 * 262.62190 * 3 2 1 13 13 C 1.53943 * 113.74435 * 222.72248 * 12 3 2 14 14 N 1.47817 * 86.03866 * 222.08717 * 13 12 3 15 15 C 1.34773 * 134.45756 * 204.64798 * 14 13 12 16 16 O 1.21553 * 120.00046 * 180.45355 * 15 14 13 17 17 C 1.47859 * 119.99865 * 0.44343 * 15 14 13 18 18 C 1.39719 * 120.12416 * 171.28076 * 17 15 14 19 19 C 1.38072 * 120.22936 * 179.70557 * 18 17 15 20 20 C 1.38142 * 120.26718 * 0.58746 * 19 18 17 21 21 C 1.39598 * 119.89305 * 359.69237 * 20 19 18 22 22 C 1.38838 * 120.25968 * 0.02562 * 21 20 19 23 Xx 1.57053 * 106.89684 * 179.97438 * 21 20 19 24 23 O 1.41998 * 126.47523 * 180.02562 * 23 21 20 25 24 O 1.42088 * 107.04775 * 359.97438 * 23 21 20 26 25 C 1.42636 * 108.82165 * 0.02562 * 25 23 21 27 26 C 1.47578 * 91.04903 * 24.54798 * 14 13 12 28 27 H 1.09001 * 109.47139 * 179.97438 * 1 2 3 29 28 H 1.08996 * 109.46891 * 299.99944 * 1 2 3 30 29 H 1.08998 * 109.46976 * 59.99939 * 1 2 3 31 30 H 1.09000 * 109.47308 * 239.99456 * 2 1 3 32 31 H 1.09009 * 109.47274 * 120.00443 * 2 1 3 33 32 H 1.08998 * 112.94520 * 354.31507 * 12 3 2 34 33 H 1.09002 * 113.76699 * 336.34991 * 13 12 3 35 34 H 1.08990 * 113.77385 * 107.74599 * 13 12 3 36 35 H 1.07997 * 119.88539 * 359.97438 * 18 17 15 37 36 H 1.08001 * 119.86390 * 180.25542 * 19 18 17 38 37 H 1.08002 * 120.20106 * 179.97438 * 22 21 20 39 38 H 0.96706 * 113.99996 * 179.97438 * 24 23 21 40 39 H 1.09004 * 109.50074 * 240.00784 * 26 25 23 41 40 H 1.09005 * 109.46432 * 119.96364 * 26 25 23 42 41 H 1.09001 * 113.77194 * 221.15612 * 27 14 13 43 42 H 1.08996 * 113.77470 * 89.75908 * 27 14 13 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 2.0183 1.3812 0.0000 4 6 2.1017 2.0664 1.1576 5 8 2.4358 3.2356 1.1493 6 6 1.7818 1.3999 2.4340 7 7 1.2980 0.1820 2.4930 8 16 1.0817 -0.2054 3.9906 9 7 1.6176 1.2493 4.6718 10 6 1.9649 2.0180 3.6705 11 8 2.4492 3.2779 3.8195 12 6 2.4161 2.0175 -1.2582 13 6 3.7145 2.8380 -1.1545 14 7 3.0210 3.8482 -1.9813 15 6 3.4274 4.8248 -2.8165 16 8 2.6076 5.5299 -3.3717 17 6 4.8705 5.0385 -3.0573 18 6 5.2917 5.9221 -4.0543 19 6 6.6387 6.1280 -4.2770 20 6 7.5800 5.4531 -3.5241 21 6 7.1683 4.5640 -2.5298 22 6 5.8161 4.3548 -2.2945 23 8 8.5296 3.0295 -0.8190 24 8 9.5753 4.5695 -2.5422 25 6 9.0856 5.4636 -3.5398 26 6 1.7057 3.3565 -1.5273 27 1 -0.3633 -1.0277 -0.0005 28 1 -0.3633 0.5138 0.8900 29 1 -0.3633 0.5138 -0.8900 30 1 1.8934 -0.5139 -0.8899 31 1 1.8934 -0.5139 0.8900 32 1 2.3966 1.3323 -2.1056 33 1 3.9400 3.1775 -0.1435 34 1 4.5679 2.3745 -1.6491 35 1 4.5611 6.4492 -4.6500 36 1 6.9577 6.8154 -5.0464 37 1 5.4986 3.6664 -1.5253 38 1 9.4289 2.7912 -0.5551 39 1 9.4413 5.1454 -4.5198 40 1 9.4448 6.4715 -3.3321 41 1 0.9583 3.3059 -2.3191 42 1 1.3398 3.8486 -0.6262 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300032991633.mol2 43 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 15:15:17 Heat of formation + Delta-G solvation = 148.513206 kcal Electronic energy + Delta-G solvation = -34221.170106 eV Core-core repulsion = 29340.246410 eV Total energy + Delta-G solvation = -4880.923696 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 8.62 seconds Orbital eigenvalues (eV) -41.33699 -40.30287 -39.25474 -38.26366 -37.00388 -35.63363 -34.88165 -33.01276 -32.14564 -31.70052 -30.84885 -30.70403 -30.33153 -28.86705 -26.69341 -26.23575 -25.58982 -23.31440 -23.08533 -22.80678 -21.69256 -20.06022 -19.58590 -18.77514 -18.12204 -17.53174 -17.15947 -16.75971 -15.97744 -15.86047 -15.64167 -15.31844 -15.01041 -14.84220 -14.66403 -14.43588 -14.25141 -14.11566 -13.72718 -13.55662 -13.34649 -13.31566 -13.25621 -12.99417 -12.91253 -12.78650 -12.43307 -12.08194 -12.04098 -11.88931 -11.72609 -11.27387 -11.16422 -10.72823 -10.44657 -10.25281 -10.15188 -9.90932 -9.72642 -9.52508 -9.44955 -9.00353 -8.90454 -8.74462 -8.67977 -8.57134 -8.09295 -6.51862 -5.69635 -1.85629 0.08538 0.47403 1.08701 2.17763 2.30002 2.42770 2.82035 3.05532 3.09614 3.26937 3.78936 3.88740 4.04429 4.15155 4.27679 4.30534 4.40649 4.62624 4.72551 4.79214 4.99940 5.08155 5.13664 5.23839 5.36510 5.39764 5.42567 5.46695 5.47955 5.50070 5.50873 5.57851 5.63912 5.69218 5.74083 5.75446 5.86541 5.95868 6.14513 6.21717 6.39727 6.67455 6.72439 7.34111 7.44548 7.65320 7.81134 7.93105 8.46791 8.76201 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.011767 B = 0.002676 C = 0.002409 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2378.972338 B =10462.375852 C =11619.606357 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.155 4.155 2 C 0.104 3.896 3 N -0.599 5.599 4 C 0.602 3.398 5 O -0.492 6.492 6 C -0.029 4.029 7 N -0.491 5.491 8 S 0.453 5.547 9 N -0.575 5.575 10 C 0.375 3.625 11 O -0.594 6.594 12 C 0.121 3.879 13 C 0.067 3.933 14 N -0.627 5.627 15 C 0.591 3.409 16 O -0.529 6.529 17 C -0.095 4.095 18 C -0.049 4.049 19 C -0.111 4.111 20 C -0.061 4.061 21 C 0.247 3.753 22 C -0.110 4.110 23 O -0.606 6.606 24 O -0.492 6.492 25 C 0.096 3.904 26 C 0.102 3.898 27 H 0.062 0.938 28 H 0.060 0.940 29 H 0.046 0.954 30 H 0.069 0.931 31 H 0.113 0.887 32 H 0.127 0.873 33 H 0.126 0.874 34 H 0.090 0.910 35 H 0.160 0.840 36 H 0.165 0.835 37 H 0.177 0.823 38 H 0.342 0.658 39 H 0.062 0.938 40 H 0.063 0.937 41 H 0.086 0.914 42 H 0.108 0.892 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.193 -4.232 -15.696 16.404 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 -0.214 4.214 2 C -0.019 4.019 3 N -0.335 5.335 4 C 0.387 3.613 5 O -0.365 6.365 6 C -0.217 4.217 7 N -0.337 5.337 8 S 0.489 5.511 9 N -0.454 5.454 10 C 0.158 3.842 11 O -0.502 6.502 12 C 0.015 3.985 13 C -0.056 4.056 14 N -0.360 5.360 15 C 0.381 3.619 16 O -0.407 6.407 17 C -0.098 4.098 18 C -0.067 4.067 19 C -0.128 4.128 20 C -0.063 4.063 21 C 0.230 3.770 22 C -0.128 4.128 23 O -0.434 6.434 24 O -0.429 6.429 25 C 0.014 3.986 26 C -0.021 4.021 27 H 0.081 0.919 28 H 0.079 0.921 29 H 0.066 0.934 30 H 0.087 0.913 31 H 0.131 0.869 32 H 0.145 0.855 33 H 0.143 0.857 34 H 0.108 0.892 35 H 0.178 0.822 36 H 0.182 0.818 37 H 0.193 0.807 38 H 0.177 0.823 39 H 0.079 0.921 40 H 0.081 0.919 41 H 0.104 0.896 42 H 0.126 0.874 Dipole moment (debyes) X Y Z Total from point charges -3.227 -4.024 -15.304 16.150 hybrid contribution 1.434 0.738 -0.287 1.638 sum -1.793 -3.286 -15.591 16.034 Atomic orbital electron populations 1.22042 0.95859 1.01789 1.01680 1.22008 0.94874 0.81256 1.03807 1.47771 1.65559 1.14984 1.05148 1.17114 0.77403 0.85423 0.81385 1.90800 1.45137 1.14897 1.85627 1.22974 1.09047 0.91334 0.98342 1.72775 1.17574 1.17399 1.25951 1.81775 1.53634 1.24817 0.90881 1.77549 1.36805 1.04542 1.26502 1.20872 0.86417 0.92356 0.84546 1.93979 1.54633 1.10448 1.91141 1.23031 0.94340 0.93661 0.87447 1.24297 0.96736 0.86590 0.98013 1.49509 1.11177 1.32759 1.42600 1.17297 0.86688 0.78779 0.79179 1.90812 1.53690 1.45374 1.50794 1.19783 0.91735 0.99884 0.98435 1.21541 0.96062 0.94280 0.94837 1.21032 0.91028 1.00445 1.00340 1.23883 0.98900 0.92166 0.91322 1.30618 0.73870 0.88547 0.83923 1.22340 0.88101 1.00762 1.01564 1.93527 1.24667 1.67079 1.58118 1.95004 1.37004 1.59907 1.51016 1.20486 0.85312 0.96842 0.95945 1.23750 0.86557 0.91327 1.00420 0.91885 0.92144 0.93447 0.91269 0.86933 0.85514 0.85672 0.89226 0.82195 0.81812 0.80656 0.82269 0.92056 0.91929 0.89590 0.87414 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 97. 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 -1.75 9.64 37.16 0.36 -1.39 16 2 C 0.10 1.24 5.75 -4.04 -0.02 1.21 16 3 N -0.60 -8.66 2.75 -169.13 -0.47 -9.13 16 4 C 0.60 11.95 7.02 -12.48 -0.09 11.86 16 5 O -0.49 -11.28 11.45 -12.83 -0.15 -11.43 16 6 C -0.03 -0.64 6.36 -83.92 -0.53 -1.17 16 7 N -0.49 -8.75 5.97 24.02 0.14 -8.61 16 8 S 0.45 7.98 24.20 -107.50 -2.60 5.38 16 9 N -0.58 -14.02 12.18 28.50 0.35 -13.68 16 10 C 0.38 9.99 8.18 -17.49 -0.14 9.85 16 11 O -0.59 -18.93 17.66 -37.19 -0.66 -19.59 16 12 C 0.12 1.44 4.60 -70.14 -0.32 1.12 16 13 C 0.07 0.89 5.66 -2.84 -0.02 0.87 16 14 N -0.63 -8.65 3.61 -179.43 -0.65 -9.30 16 15 C 0.59 8.44 7.98 -12.32 -0.10 8.34 16 16 O -0.53 -8.75 17.11 5.32 0.09 -8.66 16 17 C -0.09 -1.15 5.87 -104.97 -0.62 -1.77 16 18 C -0.05 -0.46 9.59 -39.09 -0.37 -0.83 16 19 C -0.11 -0.91 10.02 -39.68 -0.40 -1.31 16 20 C -0.06 -0.72 6.31 -104.21 -0.66 -1.38 16 21 C 0.25 3.63 10.26 -38.85 -0.40 3.23 16 22 C -0.11 -1.44 9.12 -38.92 -0.35 -1.80 16 23 O -0.61 -12.75 18.54 -56.57 -1.05 -13.80 16 24 O -0.49 -9.59 15.05 -56.57 -0.85 -10.45 16 25 C 0.10 1.28 7.74 35.94 0.28 1.56 16 26 C 0.10 1.37 8.17 -2.97 -0.02 1.35 16 27 H 0.06 0.60 8.14 -51.93 -0.42 0.17 16 28 H 0.06 0.85 6.85 -51.93 -0.36 0.49 16 29 H 0.05 0.48 8.14 -51.93 -0.42 0.06 16 30 H 0.07 0.61 7.85 -51.93 -0.41 0.20 16 31 H 0.11 1.54 5.30 -51.92 -0.28 1.26 16 32 H 0.13 1.08 7.89 -51.93 -0.41 0.67 16 33 H 0.13 2.13 5.67 -51.93 -0.29 1.83 16 34 H 0.09 1.00 6.49 -51.93 -0.34 0.66 16 35 H 0.16 1.28 7.67 -52.49 -0.40 0.87 16 36 H 0.16 0.74 8.06 -52.49 -0.42 0.32 16 37 H 0.18 2.38 3.96 -52.49 -0.21 2.17 16 38 H 0.34 6.17 9.30 45.56 0.42 6.59 16 39 H 0.06 0.69 8.14 -51.93 -0.42 0.27 16 40 H 0.06 0.73 8.14 -51.93 -0.42 0.31 16 41 H 0.09 0.99 8.14 -51.93 -0.42 0.56 16 42 H 0.11 1.78 6.34 -51.93 -0.33 1.45 16 LS Contribution 366.86 15.07 5.53 5.53 Total: -1.00 -37.22 366.86 -8.85 -46.08 By element: Atomic # 1 Polarization: 23.03 SS G_CDS: -5.13 Total: 17.90 kcal Atomic # 6 Polarization: 33.16 SS G_CDS: -3.41 Total: 29.75 kcal Atomic # 7 Polarization: -40.09 SS G_CDS: -0.62 Total: -40.71 kcal Atomic # 8 Polarization: -61.31 SS G_CDS: -2.61 Total: -63.92 kcal Atomic # 16 Polarization: 7.98 SS G_CDS: -2.60 Total: 5.38 kcal Total LS contribution 5.53 Total: 5.53 kcal Total: -37.22 -8.85 -46.08 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. REAL300032991633.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 194.588 kcal (2) G-P(sol) polarization free energy of solvation -37.222 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 157.367 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.854 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.075 kcal (6) G-S(sol) free energy of system = (1) + (5) 148.513 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.62 seconds