Wall clock time and date at job start Wed Jan 15 2020 14:43:15 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 O 2 2 C 1.21593 * 1 3 3 N 1.34777 * 119.99949 * 2 1 4 4 C 1.46498 * 119.99828 * 0.28071 * 3 2 1 5 5 C 1.52999 * 109.46963 * 154.72290 * 4 3 2 6 6 N 1.46500 * 109.47226 * 304.99288 * 5 4 3 7 7 C 1.34776 * 119.99923 * 180.02562 * 6 5 4 8 8 O 1.21544 * 120.00528 * 0.02562 * 7 6 5 9 9 C 1.47865 * 119.99623 * 180.02562 * 7 6 5 10 10 C 1.39714 * 120.12720 * 0.02562 * 9 7 6 11 11 C 1.38062 * 120.23051 * 180.02562 * 10 9 7 12 12 C 1.38147 * 120.26982 * 359.97438 * 11 10 9 13 13 C 1.39599 * 119.89439 * 0.02562 * 12 11 10 14 14 C 1.38848 * 120.25084 * 359.71853 * 13 12 11 15 Xx 1.57047 * 106.89967 * 179.97438 * 13 12 11 16 15 O 1.42007 * 126.47443 * 180.02562 * 15 13 12 17 16 O 1.42091 * 107.05035 * 0.02562 * 15 13 12 18 17 C 1.42642 * 108.81839 * 359.97438 * 17 15 13 19 18 C 1.52997 * 109.47036 * 274.72131 * 4 3 2 20 19 C 1.53001 * 117.50076 * 128.62136 * 19 4 3 21 20 C 1.52996 * 117.50043 * 59.99870 * 19 4 3 22 21 C 1.47511 * 120.00116 * 180.02562 * 2 1 3 23 22 N 1.31168 * 122.58058 * 180.02562 * 22 2 1 24 23 S 1.56195 * 108.93576 * 180.02562 * 23 22 2 25 24 N 1.69338 * 97.40160 * 0.02562 * 24 23 22 26 25 C 1.30926 * 106.29564 * 359.73177 * 25 24 23 27 26 O 1.35793 * 123.73829 * 180.22497 * 26 25 24 28 27 H 0.97001 * 119.99727 * 179.97438 * 3 2 1 29 28 H 1.09004 * 109.47372 * 34.71852 * 4 3 2 30 29 H 1.08995 * 109.47415 * 64.99597 * 5 4 3 31 30 H 1.09008 * 109.47087 * 184.99936 * 5 4 3 32 31 H 0.96998 * 120.00120 * 0.02562 * 6 5 4 33 32 H 1.07999 * 119.88853 * 359.97407 * 10 9 7 34 33 H 1.07999 * 119.86961 * 179.97438 * 11 10 9 35 34 H 1.08006 * 120.19649 * 180.28102 * 14 13 12 36 35 H 0.96698 * 114.00000 * 179.97438 * 16 15 13 37 36 H 1.08998 * 109.50359 * 240.01426 * 18 17 15 38 37 H 1.09002 * 109.45832 * 119.96830 * 18 17 15 39 38 H 1.09003 * 115.55144 * 274.32946 * 19 4 3 40 39 H 1.09001 * 117.49901 * 0.02562 * 20 19 4 41 40 H 1.09004 * 117.49836 * 145.02257 * 20 19 4 42 41 H 1.09002 * 117.50324 * 214.98207 * 21 19 4 43 42 H 1.09000 * 117.50019 * 359.97438 * 21 19 4 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 1.2159 0.0000 0.0000 3 7 1.8898 1.1672 0.0000 4 6 1.1573 2.4359 0.0062 5 6 2.0345 3.5282 0.6211 6 7 2.4811 3.1052 1.9507 7 6 3.2701 3.9139 2.6855 8 8 3.6108 4.9944 2.2454 9 6 3.7212 3.4866 4.0273 10 6 3.3316 2.2449 4.5356 11 6 3.7512 1.8440 5.7884 12 6 4.5596 2.6669 6.5484 13 6 4.9538 3.9093 6.0485 14 6 4.5413 4.3189 4.7876 15 8 6.4737 5.8542 7.0693 16 8 5.9267 3.6698 8.2372 17 6 5.1637 2.5075 7.9184 18 6 0.7934 2.8217 -1.4289 19 6 -0.6674 3.1738 -1.7170 20 6 -0.0858 1.8511 -2.2200 21 6 1.9535 -1.2775 -0.0006 22 7 3.2639 -1.3365 -0.0001 23 16 3.7037 -2.8352 -0.0016 24 7 2.1538 -3.5174 -0.0037 25 6 1.3113 -2.5153 0.0027 26 8 -0.0384 -2.6647 0.0077 27 1 2.8598 1.1672 0.0004 28 1 0.2465 2.3268 0.5951 29 1 2.9020 3.6992 -0.0162 30 1 1.4595 4.4503 0.7074 31 1 2.2089 2.2431 2.3022 32 1 2.6994 1.5967 3.9470 33 1 3.4462 0.8831 6.1758 34 1 4.8505 5.2783 4.3999 35 1 6.9884 6.0901 7.8532 36 1 4.3693 2.3807 8.6540 37 1 5.8133 1.6323 7.9298 38 1 1.5607 3.3675 -1.9780 39 1 -1.3692 3.1310 -0.8840 40 1 -0.8614 3.9515 -2.4557 41 1 0.1029 1.7586 -3.2896 42 1 -0.4046 0.9375 -1.7183 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 REAL300032605585.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 14:43:15 Heat of formation + Delta-G solvation = 94.838076 kcal Electronic energy + Delta-G solvation = -33215.834758 eV Core-core repulsion = 28332.583534 eV Total energy + Delta-G solvation = -4883.251224 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 = 8.66 seconds Orbital eigenvalues (eV) -41.00192 -40.11626 -39.19025 -38.40519 -36.87620 -35.53788 -35.20079 -33.74199 -32.78033 -32.10846 -31.92573 -31.28830 -30.38925 -29.36213 -26.60218 -25.64674 -23.85531 -23.10131 -22.50998 -22.21313 -21.40857 -20.62658 -20.17506 -19.29393 -18.46056 -17.95527 -16.99371 -16.71357 -16.29603 -16.20694 -15.78720 -15.57628 -15.34289 -15.10921 -15.04713 -14.69638 -14.61911 -14.43651 -14.15632 -13.80083 -13.62448 -13.46447 -13.33407 -13.10665 -13.03790 -12.73539 -12.13893 -12.09885 -11.84643 -11.66072 -11.32308 -10.72653 -10.70782 -10.63061 -10.52469 -10.35741 -10.19334 -10.13855 -10.01243 -9.66686 -9.55796 -9.31325 -9.25327 -8.96653 -8.88783 -8.79375 -7.90003 -6.51276 -5.91303 -2.14750 -0.14865 0.26263 1.21652 2.09641 2.34289 2.51760 2.94908 2.96653 3.18900 3.29811 3.67210 3.76186 3.93608 4.01933 4.12288 4.14753 4.25377 4.31851 4.57236 4.78269 4.92932 4.97791 5.04849 5.13464 5.20372 5.24396 5.25707 5.28496 5.30688 5.32870 5.45137 5.47774 5.62070 5.66291 5.69991 5.75321 5.91134 6.01773 6.14461 6.33101 6.33626 6.48138 6.61267 6.94439 7.31594 7.64390 7.66404 8.11264 8.61343 8.96256 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.008583 B = 0.002717 C = 0.002213 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3261.301713 B =10303.629546 C =12651.198403 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.495 6.495 2 C 0.607 3.393 3 N -0.725 5.725 4 C 0.166 3.834 5 C 0.118 3.882 6 N -0.717 5.717 7 C 0.566 3.434 8 O -0.524 6.524 9 C -0.100 4.100 10 C -0.068 4.068 11 C -0.102 4.102 12 C -0.054 4.054 13 C 0.246 3.754 14 C -0.069 4.069 15 O -0.593 6.593 16 O -0.466 6.466 17 C 0.089 3.911 18 C -0.172 4.172 19 C -0.170 4.170 20 C -0.176 4.176 21 C -0.041 4.041 22 N -0.503 5.503 23 S 0.440 5.560 24 N -0.587 5.587 25 C 0.378 3.622 26 O -0.621 6.621 27 H 0.405 0.595 28 H 0.098 0.902 29 H 0.081 0.919 30 H 0.091 0.909 31 H 0.406 0.594 32 H 0.154 0.846 33 H 0.169 0.831 34 H 0.176 0.824 35 H 0.346 0.654 36 H 0.071 0.929 37 H 0.071 0.929 38 H 0.106 0.894 39 H 0.096 0.904 40 H 0.092 0.908 41 H 0.088 0.912 42 H 0.123 0.877 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.812 9.169 2.791 10.315 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 -0.367 6.367 2 C 0.389 3.611 3 N -0.380 5.380 4 C 0.061 3.939 5 C -0.006 4.006 6 N -0.369 5.369 7 C 0.352 3.648 8 O -0.400 6.400 9 C -0.104 4.104 10 C -0.087 4.087 11 C -0.120 4.120 12 C -0.055 4.055 13 C 0.230 3.770 14 C -0.088 4.088 15 O -0.422 6.422 16 O -0.405 6.405 17 C 0.008 3.992 18 C -0.192 4.192 19 C -0.207 4.207 20 C -0.213 4.213 21 C -0.231 4.231 22 N -0.349 5.349 23 S 0.477 5.523 24 N -0.464 5.464 25 C 0.161 3.839 26 O -0.529 6.529 27 H 0.241 0.759 28 H 0.116 0.884 29 H 0.099 0.901 30 H 0.109 0.891 31 H 0.242 0.758 32 H 0.171 0.829 33 H 0.186 0.814 34 H 0.193 0.807 35 H 0.182 0.818 36 H 0.088 0.912 37 H 0.089 0.911 38 H 0.124 0.876 39 H 0.114 0.886 40 H 0.110 0.890 41 H 0.106 0.894 42 H 0.141 0.859 Dipole moment (debyes) X Y Z Total from point charges 4.096 9.096 2.079 10.190 hybrid contribution -0.234 0.862 0.778 1.185 sum 3.862 9.958 2.857 11.056 Atomic orbital electron populations 1.90775 1.12514 1.86160 1.47212 1.16987 0.86471 0.81499 0.76151 1.45981 1.10508 1.04343 1.77211 1.20706 0.95832 0.82492 0.94905 1.21736 0.99111 0.97554 0.82169 1.45827 1.51100 1.21694 1.18319 1.17724 0.78821 0.84455 0.83804 1.90844 1.56106 1.21507 1.71576 1.19698 1.00708 0.94594 0.95390 1.21677 0.97173 0.94529 0.95278 1.21053 0.96921 1.00524 0.93526 1.23696 0.95652 0.88307 0.97859 1.30546 0.85801 0.78004 0.82692 1.21495 0.94570 1.03035 0.89657 1.93523 1.73946 1.37359 1.37412 1.94981 1.69766 1.30028 1.45706 1.20632 0.95831 0.94141 0.88622 1.22525 0.94581 1.05843 0.96291 1.22931 0.94687 0.99469 1.03649 1.23318 1.02303 0.95877 0.99762 1.22967 0.88107 0.98342 1.13665 1.72152 1.17206 1.27967 1.17614 1.81648 1.20379 0.89825 1.60477 1.77554 0.98501 1.26200 1.44178 1.20888 0.93466 0.84549 0.85004 1.93963 1.02630 1.91100 1.65198 0.75939 0.88385 0.90076 0.89107 0.75758 0.82892 0.81374 0.80685 0.81834 0.91198 0.91109 0.87574 0.88597 0.88981 0.89392 0.85860 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 102. 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 -0.49 -11.07 12.76 -13.01 -0.17 -11.24 16 2 C 0.61 11.62 7.14 -12.48 -0.09 11.53 16 3 N -0.72 -9.74 4.49 -54.86 -0.25 -9.98 16 4 C 0.17 1.82 2.43 -67.93 -0.17 1.65 16 5 C 0.12 1.05 5.21 -4.04 -0.02 1.03 16 6 N -0.72 -6.28 5.34 -61.24 -0.33 -6.61 16 7 C 0.57 5.81 7.77 -12.32 -0.10 5.72 16 8 O -0.52 -7.03 16.35 5.33 0.09 -6.95 16 9 C -0.10 -0.89 5.87 -104.97 -0.62 -1.51 16 10 C -0.07 -0.46 9.54 -39.10 -0.37 -0.84 16 11 C -0.10 -0.67 10.02 -39.68 -0.40 -1.06 16 12 C -0.05 -0.51 6.31 -104.21 -0.66 -1.16 16 13 C 0.25 2.89 10.26 -38.85 -0.40 2.49 16 14 C -0.07 -0.71 9.64 -38.92 -0.38 -1.08 16 15 O -0.59 -10.39 18.54 -56.57 -1.05 -11.43 16 16 O -0.47 -7.75 15.05 -56.57 -0.85 -8.60 16 17 C 0.09 0.99 7.74 35.94 0.28 1.27 16 18 C -0.17 -1.90 5.36 -90.62 -0.49 -2.38 16 19 C -0.17 -1.84 10.18 -26.73 -0.27 -2.11 16 20 C -0.18 -2.41 9.74 -26.73 -0.26 -2.67 16 21 C -0.04 -0.89 6.69 -83.92 -0.56 -1.45 16 22 N -0.50 -9.42 10.83 24.02 0.26 -9.16 16 23 S 0.44 8.14 24.20 -107.50 -2.60 5.53 16 24 N -0.59 -14.58 12.18 28.49 0.35 -14.23 16 25 C 0.38 10.16 8.19 -17.49 -0.14 10.01 16 26 O -0.62 -19.79 17.64 -37.38 -0.66 -20.45 16 27 H 0.41 5.00 8.09 -40.82 -0.33 4.67 16 28 H 0.10 1.18 7.33 -51.93 -0.38 0.80 16 29 H 0.08 0.72 8.14 -51.93 -0.42 0.30 16 30 H 0.09 0.77 8.14 -51.92 -0.42 0.35 16 31 H 0.41 3.20 6.17 -40.82 -0.25 2.95 16 32 H 0.15 0.77 6.39 -52.49 -0.34 0.44 16 33 H 0.17 0.63 8.06 -52.49 -0.42 0.21 16 34 H 0.18 1.86 7.65 -52.48 -0.40 1.46 16 35 H 0.35 4.97 9.30 45.56 0.42 5.39 16 36 H 0.07 0.65 8.14 -51.93 -0.42 0.23 16 37 H 0.07 0.67 8.14 -51.93 -0.42 0.25 16 38 H 0.11 1.02 8.11 -51.93 -0.42 0.60 16 39 H 0.10 1.05 8.05 -51.93 -0.42 0.63 16 40 H 0.09 0.84 8.14 -51.93 -0.42 0.42 16 41 H 0.09 1.12 8.14 -51.93 -0.42 0.70 16 42 H 0.12 2.20 5.03 -51.93 -0.26 1.94 16 LS Contribution 382.50 15.07 5.76 5.76 Total: -1.00 -37.18 382.50 -9.41 -46.59 By element: Atomic # 1 Polarization: 26.66 SS G_CDS: -5.34 Total: 21.32 kcal Atomic # 6 Polarization: 24.07 SS G_CDS: -4.63 Total: 19.43 kcal Atomic # 7 Polarization: -40.01 SS G_CDS: 0.03 Total: -39.97 kcal Atomic # 8 Polarization: -56.03 SS G_CDS: -2.64 Total: -58.67 kcal Atomic # 16 Polarization: 8.14 SS G_CDS: -2.60 Total: 5.53 kcal Total LS contribution 5.76 Total: 5.76 kcal Total: -37.18 -9.41 -46.59 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. REAL300032605585.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 141.428 kcal (2) G-P(sol) polarization free energy of solvation -37.177 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 104.251 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.413 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.590 kcal (6) G-S(sol) free energy of system = (1) + (5) 94.838 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.66 seconds