Wall clock time and date at job start Mon Jan 13 2020 18:46:14 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 1.21521 * 1 3 3 N 1.34776 * 120.00206 * 2 1 4 4 C 1.46503 * 119.99902 * 359.97438 * 3 2 1 5 5 C 1.50701 * 109.47181 * 180.02562 * 4 3 2 6 6 N 1.28816 * 124.76225 * 90.00104 * 5 4 3 7 7 C 1.32490 * 117.11875 * 180.02562 * 6 5 4 8 8 C 1.48455 * 122.95191 * 179.97438 * 7 6 5 9 9 N 1.32864 * 126.66135 * 0.02562 * 8 7 6 10 10 N 1.28927 * 107.55290 * 180.02562 * 9 8 7 11 11 N 1.28737 * 109.11109 * 359.97438 * 10 9 8 12 12 N 1.28936 * 109.10829 * 0.02562 * 11 10 9 13 13 C 1.34760 * 114.09844 * 0.24197 * 7 6 5 14 14 S 1.70916 * 124.76336 * 270.02675 * 5 4 3 15 15 C 1.48088 * 119.99962 * 179.97438 * 2 1 3 16 16 C 1.39531 * 120.02487 * 179.72613 * 15 2 1 17 17 C 1.37879 * 119.97608 * 179.72185 * 16 15 2 18 18 C 1.39342 * 120.02430 * 0.53479 * 17 16 15 19 Xx 1.56997 * 119.97723 * 179.74221 * 18 17 16 20 19 O 1.42000 * 119.99812 * 180.02562 * 19 18 17 21 20 O 1.41998 * 120.00371 * 0.02562 * 19 18 17 22 21 C 1.39335 * 120.04435 * 359.76913 * 18 17 16 23 22 C 1.37882 * 120.02592 * 359.94930 * 22 18 17 24 23 H 0.97004 * 120.00289 * 179.97438 * 3 2 1 25 24 H 1.08996 * 109.46938 * 60.00082 * 4 3 2 26 25 H 1.08999 * 109.47382 * 300.00257 * 4 3 2 27 26 H 1.08006 * 126.06062 * 179.75661 * 13 7 6 28 27 H 1.07992 * 120.01204 * 0.02562 * 16 15 2 29 28 H 1.08006 * 119.99070 * 180.26042 * 17 16 15 30 29 H 0.96707 * 114.00258 * 180.02562 * 20 19 18 31 30 H 0.96697 * 114.00604 * 179.97438 * 21 19 18 32 31 H 1.08005 * 119.98873 * 179.97438 * 22 18 17 33 32 H 1.07990 * 120.01315 * 180.02562 * 23 22 18 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 1.2152 0.0000 0.0000 3 7 1.8891 1.1672 0.0000 4 6 1.1566 2.4359 -0.0006 5 6 2.1359 3.5814 -0.0011 6 7 2.6132 4.1392 -1.0596 7 6 3.4669 5.1370 -0.8838 8 6 4.0952 5.8703 -2.0114 9 7 3.9044 5.6472 -3.3072 10 7 4.6288 6.4922 -3.9580 11 7 5.2646 7.2352 -3.1206 12 7 4.9574 6.8770 -1.9207 13 6 3.7193 5.4240 0.4085 14 16 2.7697 4.3223 1.4027 15 6 1.9556 -1.2825 0.0006 16 6 3.3509 -1.2831 -0.0052 17 6 4.0393 -2.4777 0.0011 18 6 3.3421 -3.6842 0.0020 19 8 3.4171 -6.2736 0.0035 20 8 5.5471 -5.0439 0.0038 21 6 1.9488 -3.6847 0.0014 22 6 1.2584 -2.4912 0.0009 23 1 2.8592 1.1672 0.0004 24 1 0.5297 2.4939 0.8891 25 1 0.5303 2.4935 -0.8908 26 1 4.3844 6.1941 0.7705 27 1 3.8915 -0.3482 -0.0097 28 1 5.1194 -2.4785 0.0009 29 1 3.9854 -7.0560 0.0046 30 1 5.9404 -5.9273 0.0048 31 1 1.4093 -4.6204 0.0017 32 1 0.1785 -2.4918 0.0009 There are 56 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 56 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 REAL300020205313.mol2 33 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 18:46:14 Heat of formation + Delta-G solvation = 213.390869 kcal Electronic energy + Delta-G solvation = -23672.935007 eV Core-core repulsion = 19612.412418 eV Total energy + Delta-G solvation = -4060.522589 eV No. of doubly occupied orbitals = 56 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 318.067 amu Computer time = 2.86 seconds Orbital eigenvalues (eV) -41.25955 -41.08207 -39.57487 -38.99004 -35.55529 -32.60949 -32.35271 -32.09967 -31.74114 -31.28004 -30.79857 -29.07766 -27.51841 -24.57016 -23.89060 -23.42923 -21.21787 -21.14850 -20.70999 -19.38763 -19.05236 -17.33331 -16.92162 -15.91267 -15.84164 -15.72492 -15.68671 -15.22556 -14.86081 -14.71294 -14.57240 -14.24956 -14.18392 -13.95574 -13.83529 -13.55516 -13.22381 -12.54063 -12.36200 -12.28201 -11.54394 -10.77774 -10.52329 -10.43353 -10.40406 -10.30964 -10.23487 -9.66816 -9.48785 -9.37375 -9.28232 -9.23792 -9.19147 -8.60026 -8.58795 -7.54066 -5.58874 -2.39607 -0.42566 0.06206 0.69674 1.39508 1.77970 1.90508 2.37432 2.79515 2.89202 3.44300 3.64017 3.76419 3.85712 3.92981 4.02129 4.32027 4.54372 4.56291 4.75111 4.88309 4.91140 5.05950 5.13611 5.24303 5.38153 5.39567 5.50496 5.69416 5.74048 6.19345 6.83734 7.02584 7.18236 7.36486 7.52085 7.68682 7.71671 7.99067 8.31734 11.09455 Molecular weight = 318.07amu Principal moments of inertia in cm(-1) A = 0.015502 B = 0.002769 C = 0.002559 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1805.731098 B =10108.854593 C =10940.714017 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.520 6.520 2 C 0.566 3.434 3 N -0.712 5.712 4 C 0.207 3.793 5 C 0.001 3.999 6 N -0.417 5.417 7 C 0.194 3.806 8 C 0.104 3.896 9 N -0.347 5.347 10 N -0.189 5.189 11 N -0.185 5.185 12 N -0.365 5.365 13 C -0.224 4.224 14 S 0.114 5.886 15 C -0.121 4.121 16 C -0.043 4.043 17 C -0.112 4.112 18 C 0.339 3.661 19 O -0.669 6.669 20 O -0.663 6.663 21 C -0.114 4.114 22 C -0.016 4.016 23 H 0.405 0.595 24 H 0.097 0.903 25 H 0.105 0.895 26 H 0.186 0.814 27 H 0.169 0.831 28 H 0.180 0.820 29 H 0.335 0.665 30 H 0.336 0.664 31 H 0.180 0.820 32 H 0.181 0.819 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.374 -16.645 13.926 22.921 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 -0.396 6.396 2 C 0.352 3.648 3 N -0.365 5.365 4 C 0.081 3.919 5 C -0.278 4.278 6 N -0.133 5.133 7 C 0.061 3.939 8 C -0.176 4.176 9 N -0.213 5.213 10 N -0.180 5.180 11 N -0.176 5.176 12 N -0.232 5.232 13 C -0.366 4.366 14 S 0.366 5.634 15 C -0.124 4.124 16 C -0.061 4.061 17 C -0.130 4.130 18 C 0.328 3.672 19 O -0.498 6.498 20 O -0.492 6.492 21 C -0.131 4.131 22 C -0.035 4.035 23 H 0.241 0.759 24 H 0.115 0.885 25 H 0.123 0.877 26 H 0.203 0.797 27 H 0.186 0.814 28 H 0.197 0.803 29 H 0.170 0.830 30 H 0.171 0.829 31 H 0.197 0.803 32 H 0.198 0.802 Dipole moment (debyes) X Y Z Total from point charges -8.828 -15.097 13.569 22.136 hybrid contribution 1.862 -1.806 -0.130 2.597 sum -6.966 -16.903 13.439 22.690 Atomic orbital electron populations 1.90846 1.12716 1.87083 1.48984 1.17767 0.87079 0.82785 0.77209 1.45914 1.10921 1.05129 1.74549 1.19741 0.90426 0.76713 1.05031 1.26574 1.05600 1.04070 0.91591 1.66059 1.08695 1.07864 1.30674 1.17256 0.94183 0.92344 0.90084 1.22684 1.04049 1.00280 0.90622 1.75022 1.21505 1.22115 1.02616 1.78011 1.08749 1.04509 1.26728 1.77976 1.22573 1.23328 0.93751 1.74882 1.15603 1.13276 1.19467 1.27055 1.07854 1.06758 0.94951 1.83651 1.38811 1.28585 1.12346 1.20452 0.93696 0.95042 1.03225 1.21447 0.92525 0.95683 0.96439 1.21578 1.05276 0.85432 1.00681 1.28808 0.80477 0.55310 1.02597 1.93489 1.29606 1.26743 1.99983 1.93488 1.31282 1.24494 1.99984 1.21651 0.89406 1.01079 1.00995 1.21364 1.01594 0.86289 0.94216 0.75892 0.88523 0.87727 0.79726 0.81398 0.80284 0.83025 0.82924 0.80305 0.80220 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 58. 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 -0.52 -5.81 16.34 5.35 0.09 -5.72 16 2 C 0.57 4.65 7.78 -12.22 -0.10 4.55 16 3 N -0.71 -5.80 5.50 -62.35 -0.34 -6.14 16 4 C 0.21 2.09 6.25 -5.19 -0.03 2.06 16 5 C 0.00 0.01 6.73 -13.54 -0.09 -0.08 16 6 N -0.42 -7.89 10.55 -8.41 -0.09 -7.98 16 7 C 0.19 4.16 6.72 -84.61 -0.57 3.59 16 8 C 0.10 2.84 8.14 -156.43 -1.27 1.57 16 9 N -0.35 -10.37 12.46 32.14 0.40 -9.97 16 10 N -0.19 -5.84 13.45 60.35 0.81 -5.03 16 11 N -0.19 -5.66 13.46 60.35 0.81 -4.85 16 12 N -0.37 -10.51 12.37 32.14 0.40 -10.11 16 13 C -0.22 -3.80 11.12 29.50 0.33 -3.47 16 14 S 0.11 1.34 23.16 -107.50 -2.49 -1.15 16 15 C -0.12 -0.69 5.88 -104.89 -0.62 -1.31 16 16 C -0.04 -0.19 9.53 -39.23 -0.37 -0.56 16 17 C -0.11 -0.67 9.74 -39.30 -0.38 -1.05 16 18 C 0.34 2.79 9.79 -38.76 -0.38 2.41 16 19 O -0.67 -9.70 17.23 -57.73 -0.99 -10.69 16 20 O -0.66 -9.77 17.23 -57.73 -0.99 -10.76 16 21 C -0.11 -0.65 9.74 -39.30 -0.38 -1.04 16 22 C -0.02 -0.08 9.58 -39.23 -0.38 -0.45 16 23 H 0.40 2.66 6.49 -40.82 -0.26 2.39 16 24 H 0.10 0.79 8.14 -51.93 -0.42 0.37 16 25 H 0.10 1.18 8.14 -51.93 -0.42 0.76 16 26 H 0.19 3.00 8.06 -52.48 -0.42 2.58 16 27 H 0.17 0.39 6.39 -52.49 -0.34 0.06 16 28 H 0.18 1.04 7.75 -52.48 -0.41 0.64 16 29 H 0.33 3.94 8.90 45.56 0.41 4.35 16 30 H 0.34 4.01 8.90 45.56 0.41 4.41 16 31 H 0.18 0.94 7.75 -52.48 -0.41 0.53 16 32 H 0.18 0.65 7.64 -52.49 -0.40 0.25 16 LS Contribution 320.91 15.07 4.84 4.84 Total: -1.00 -40.92 320.91 -4.08 -45.00 By element: Atomic # 1 Polarization: 18.61 SS G_CDS: -2.27 Total: 16.33 kcal Atomic # 6 Polarization: 10.48 SS G_CDS: -4.24 Total: 6.23 kcal Atomic # 7 Polarization: -46.07 SS G_CDS: 1.99 Total: -44.08 kcal Atomic # 8 Polarization: -25.27 SS G_CDS: -1.90 Total: -27.17 kcal Atomic # 16 Polarization: 1.34 SS G_CDS: -2.49 Total: -1.15 kcal Total LS contribution 4.84 Total: 4.84 kcal Total: -40.92 -4.08 -45.00 kcal The number of atoms in the molecule is 32 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. REAL300020205313.mol2 33 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 258.389 kcal (2) G-P(sol) polarization free energy of solvation -40.917 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 217.472 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.081 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.998 kcal (6) G-S(sol) free energy of system = (1) + (5) 213.391 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.86 seconds