Wall clock time and date at job start Mon Jan 13 2020 21:41:01 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 1.21921 * 1 3 3 O 1.21918 * 119.99968 * 2 1 4 4 C 1.50705 * 119.99961 * 179.97438 * 2 1 3 5 5 C 1.50700 * 109.23882 * 0.02562 * 4 2 1 6 6 O 1.21279 * 119.99915 * 245.89346 * 5 4 2 7 7 N 1.34776 * 120.00332 * 65.88976 * 5 4 2 8 8 C 1.46921 * 120.63339 * 173.52634 * 7 5 4 9 9 C 1.53190 * 108.77596 * 126.37367 * 8 7 5 10 10 C 1.53044 * 109.31277 * 54.63544 * 9 8 7 11 Xx 1.56995 * 109.46124 * 178.61664 * 10 9 8 12 11 O 1.42004 * 119.99774 * 150.00261 * 11 10 9 13 12 O 1.42006 * 120.00086 * 330.00102 * 11 10 9 14 13 C 1.53037 * 109.53769 * 298.64036 * 10 9 8 15 14 C 1.46928 * 120.62695 * 353.51493 * 7 5 4 16 15 C 1.52586 * 109.20814 * 119.42286 * 4 2 1 17 16 C 1.53032 * 109.98488 * 190.26544 * 16 4 2 18 17 S 1.81672 * 109.00043 * 296.35425 * 17 16 4 19 18 O 1.42109 * 108.66224 * 299.96908 * 18 17 16 20 19 O 1.42098 * 108.74890 * 168.66093 * 18 17 16 21 20 C 1.81668 * 101.30658 * 54.29693 * 18 17 16 22 21 C 1.52583 * 109.24003 * 240.55899 * 4 2 1 23 22 H 1.08997 * 109.58620 * 6.59025 * 8 7 5 24 23 H 1.08998 * 109.70910 * 246.23207 * 8 7 5 25 24 H 1.09006 * 109.49968 * 294.68935 * 9 8 7 26 25 H 1.08991 * 109.50213 * 174.59064 * 9 8 7 27 26 H 1.09005 * 109.45784 * 58.65469 * 10 9 8 28 27 H 0.96704 * 113.99511 * 179.97438 * 12 11 10 29 28 H 0.96696 * 113.99728 * 179.97438 * 13 11 10 30 29 H 1.09008 * 109.50024 * 181.31660 * 14 10 9 31 30 H 1.09010 * 109.49873 * 301.40764 * 14 10 9 32 31 H 1.09003 * 109.58720 * 353.40931 * 15 7 5 33 32 H 1.08995 * 109.59158 * 113.84027 * 15 7 5 34 33 H 1.08997 * 109.38419 * 310.42511 * 16 4 2 35 34 H 1.09005 * 109.38372 * 70.10886 * 16 4 2 36 35 H 1.09002 * 109.55073 * 176.49743 * 17 16 4 37 36 H 1.09003 * 109.55209 * 56.20883 * 17 16 4 38 37 H 1.09005 * 109.54932 * 185.84922 * 21 18 17 39 38 H 1.09000 * 109.55224 * 65.56026 * 21 18 17 40 39 H 1.08998 * 109.38343 * 289.91062 * 22 4 2 41 40 H 1.08995 * 109.39034 * 49.70464 * 22 4 2 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 1.8288 1.0558 0.0000 4 6 1.9727 -1.3052 0.0006 5 6 0.9888 -2.4466 0.0005 6 8 0.9174 -3.1858 0.9593 7 7 0.1880 -2.6460 -1.0651 8 6 -0.6743 -3.8331 -1.1419 9 6 -2.1151 -3.3801 -1.3978 10 6 -2.1532 -2.4939 -2.6449 11 8 -3.8970 -0.8113 -3.5606 12 8 -4.7093 -2.9061 -2.5598 13 6 -1.2895 -1.2514 -2.4165 14 6 0.1607 -1.6802 -2.1721 15 6 2.8367 -1.3865 -1.2544 16 6 3.4097 -2.7976 -1.4044 17 16 4.5091 -3.1420 0.0003 18 8 5.5605 -2.1859 -0.0001 19 8 4.8283 -4.5266 0.0018 20 6 3.4104 -2.7971 1.4054 21 6 2.8374 -1.3860 1.2552 22 1 -0.6254 -4.3816 -0.2013 23 1 -0.3431 -4.4759 -1.9574 24 1 -2.4769 -2.8149 -0.5387 25 1 -2.7490 -4.2532 -1.5523 26 1 -1.7682 -3.0518 -3.4986 27 1 -4.8373 -0.6297 -3.6950 28 1 -5.5827 -2.5519 -2.7757 29 1 -1.3357 -0.6093 -3.2962 30 1 -1.6590 -0.7062 -1.5478 31 1 0.7606 -0.8083 -1.9112 32 1 0.5609 -2.1454 -3.0729 33 1 2.2297 -1.1478 -2.1277 34 1 3.6548 -0.6702 -1.1776 35 1 3.9741 -2.8652 -2.3344 36 1 2.5957 -3.5225 -1.4166 37 1 3.9753 -2.8643 2.3352 38 1 2.5964 -3.5218 1.4184 39 1 3.6553 -0.6697 1.1776 40 1 2.2304 -1.1488 2.1289 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300009850666.mol2 41 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 21:41:01 Heat of formation + Delta-G solvation = -132.592596 kcal Electronic energy + Delta-G solvation = -30381.850459 eV Core-core repulsion = 25945.233433 eV Total energy + Delta-G solvation = -4436.617026 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 321.120 amu Computer time = 2.93 seconds Orbital eigenvalues (eV) -41.30240 -38.36333 -37.51402 -36.91729 -35.92598 -35.30972 -33.37970 -32.77561 -31.74504 -31.37610 -31.22185 -30.66504 -28.31676 -25.46563 -24.14321 -23.23141 -22.27440 -20.92564 -19.86422 -18.77578 -18.65370 -16.91026 -16.71745 -16.28473 -15.99698 -15.75225 -15.26812 -14.99256 -14.77744 -14.46911 -14.31340 -14.08554 -13.90001 -13.69150 -13.37814 -13.29143 -13.08392 -13.05395 -12.78892 -12.60881 -12.39420 -12.14645 -12.04486 -11.96325 -11.80898 -11.62090 -11.56083 -11.23738 -11.19154 -11.02946 -10.65417 -9.83438 -9.46993 -9.40105 -9.30630 -9.03219 -8.27267 -8.20210 -8.06764 -7.69948 -4.70896 -1.07480 0.14347 2.53694 2.73613 2.78401 3.70751 3.78615 3.89104 4.01201 4.02372 4.21878 4.37954 4.46444 4.60066 4.61124 4.71743 4.82655 4.93938 5.00687 5.06641 5.20716 5.27033 5.30578 5.40086 5.43272 5.55340 5.59222 5.75146 5.81743 5.84339 6.03357 6.05735 6.22832 6.28379 6.31129 6.45403 7.12617 8.11375 8.11615 8.29003 9.88685 10.24739 Molecular weight = 321.12amu Principal moments of inertia in cm(-1) A = 0.019736 B = 0.005197 C = 0.004702 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1418.410665 B = 5385.938179 C = 5952.925473 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.669 6.669 2 C 0.513 3.487 3 O -0.661 6.661 4 C -0.177 4.177 5 C 0.562 3.438 6 O -0.533 6.533 7 N -0.613 5.613 8 C 0.127 3.873 9 C -0.180 4.180 10 C 0.391 3.609 11 O -0.725 6.725 12 O -0.751 6.751 13 C -0.180 4.180 14 C 0.130 3.870 15 C -0.097 4.097 16 C -0.611 4.611 17 S 2.407 3.593 18 O -0.939 6.939 19 O -0.953 6.953 20 C -0.617 4.617 21 C -0.064 4.064 22 H 0.128 0.872 23 H 0.086 0.914 24 H 0.113 0.887 25 H 0.120 0.880 26 H 0.141 0.859 27 H 0.319 0.681 28 H 0.317 0.683 29 H 0.119 0.881 30 H 0.134 0.866 31 H 0.144 0.856 32 H 0.079 0.921 33 H 0.094 0.906 34 H 0.105 0.895 35 H 0.138 0.862 36 H 0.124 0.876 37 H 0.131 0.869 38 H 0.168 0.832 39 H 0.094 0.906 40 H 0.088 0.912 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.853 -9.853 -4.472 11.859 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 -0.584 6.584 2 C 0.345 3.655 3 O -0.574 6.574 4 C -0.182 4.182 5 C 0.354 3.646 6 O -0.411 6.411 7 N -0.345 5.345 8 C 0.004 3.996 9 C -0.218 4.218 10 C 0.367 3.633 11 O -0.555 6.555 12 O -0.581 6.581 13 C -0.217 4.217 14 C 0.007 3.993 15 C -0.135 4.135 16 C -0.740 4.740 17 S 2.590 3.410 18 O -0.936 6.936 19 O -0.951 6.951 20 C -0.748 4.748 21 C -0.103 4.103 22 H 0.146 0.854 23 H 0.104 0.896 24 H 0.132 0.868 25 H 0.138 0.862 26 H 0.158 0.842 27 H 0.152 0.848 28 H 0.150 0.850 29 H 0.137 0.863 30 H 0.152 0.848 31 H 0.161 0.839 32 H 0.097 0.903 33 H 0.112 0.888 34 H 0.123 0.877 35 H 0.156 0.844 36 H 0.142 0.858 37 H 0.149 0.851 38 H 0.185 0.815 39 H 0.113 0.887 40 H 0.107 0.893 Dipole moment (debyes) X Y Z Total from point charges 7.026 -10.596 -3.664 13.231 hybrid contribution -2.688 0.424 -0.421 2.754 sum 4.338 -10.172 -4.085 11.789 Atomic orbital electron populations 1.90744 1.16497 1.89378 1.61813 1.17502 0.86166 0.84292 0.77543 1.90755 1.73657 1.31908 1.61114 1.22678 0.97327 1.01625 0.96614 1.20506 0.80145 0.83789 0.80147 1.90434 1.69427 1.48549 1.32726 1.48223 1.42131 1.22936 1.21196 1.21884 0.83781 0.88197 1.05769 1.23202 0.98070 1.02262 0.98268 1.31798 0.39214 0.93542 0.98756 1.93523 1.21823 1.51806 1.88332 1.93491 1.26381 1.50874 1.87334 1.23278 0.91229 0.98041 1.09199 1.22457 0.92079 0.95810 0.88965 1.21468 1.01159 0.92744 0.98167 1.30336 1.16321 1.06701 1.20636 1.08247 0.77857 0.75044 0.79827 1.93573 1.51089 1.63084 1.85900 1.93554 1.83050 1.32181 1.86268 1.30660 1.17012 1.09127 1.17963 1.20797 0.99546 0.92195 0.97790 0.85434 0.89562 0.86815 0.86176 0.84203 0.84759 0.85017 0.86325 0.84808 0.83899 0.90268 0.88787 0.87658 0.84393 0.85789 0.85087 0.81507 0.88732 0.89304 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 51. 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 -0.67 -17.88 13.94 -20.23 -0.28 -18.16 16 2 C 0.51 12.69 5.00 36.01 0.18 12.87 16 3 O -0.66 -18.79 17.76 -20.22 -0.36 -19.15 16 4 C -0.18 -3.27 0.42 -157.24 -0.07 -3.34 16 5 C 0.56 9.53 3.85 -10.99 -0.04 9.49 16 6 O -0.53 -9.54 12.61 5.56 0.07 -9.47 16 7 N -0.61 -8.23 2.62 -172.77 -0.45 -8.68 16 8 C 0.13 1.24 6.44 -3.71 -0.02 1.21 16 9 C -0.18 -2.03 5.29 -26.61 -0.14 -2.17 16 10 C 0.39 4.84 5.89 -26.69 -0.16 4.68 16 11 O -0.72 -15.64 16.88 -57.73 -0.97 -16.62 16 12 O -0.75 -15.73 16.88 -57.73 -0.97 -16.70 16 13 C -0.18 -2.52 5.13 -26.61 -0.14 -2.66 16 14 C 0.13 1.64 3.77 -3.71 -0.01 1.62 16 15 C -0.10 -1.43 4.09 -26.93 -0.11 -1.54 16 16 C -0.61 -7.05 6.07 37.17 0.23 -6.82 16 17 S 2.41 33.56 5.31 -107.50 -0.57 32.99 16 18 O -0.94 -15.69 17.94 -57.82 -1.04 -16.73 16 19 O -0.95 -15.35 18.11 -57.82 -1.05 -16.39 16 20 C -0.62 -8.88 5.98 37.18 0.22 -8.66 16 21 C -0.06 -1.14 4.25 -26.92 -0.11 -1.25 16 22 H 0.13 1.31 7.00 -51.93 -0.36 0.94 16 23 H 0.09 0.49 8.14 -51.93 -0.42 0.07 16 24 H 0.11 1.62 8.14 -51.93 -0.42 1.19 16 25 H 0.12 1.23 7.87 -51.93 -0.41 0.82 16 26 H 0.14 1.02 8.14 -51.93 -0.42 0.60 16 27 H 0.32 6.23 8.90 45.56 0.41 6.63 16 28 H 0.32 6.10 8.90 45.56 0.41 6.50 16 29 H 0.12 1.62 7.88 -51.92 -0.41 1.21 16 30 H 0.13 2.51 6.90 -51.92 -0.36 2.15 16 31 H 0.14 2.29 2.98 -51.93 -0.15 2.13 16 32 H 0.08 0.60 8.11 -51.93 -0.42 0.18 16 33 H 0.09 1.21 4.79 -51.93 -0.25 0.96 16 34 H 0.10 1.61 8.01 -51.93 -0.42 1.19 16 35 H 0.14 1.16 8.14 -51.93 -0.42 0.74 16 36 H 0.12 1.26 6.65 -51.93 -0.35 0.91 16 37 H 0.13 1.58 8.14 -51.92 -0.42 1.16 16 38 H 0.17 2.48 4.83 -52.24 -0.25 2.22 16 39 H 0.09 1.64 8.01 -51.93 -0.42 1.23 16 40 H 0.09 1.68 8.09 -51.93 -0.42 1.26 16 LS Contribution 317.88 15.07 4.79 4.79 Total: -1.00 -42.06 317.88 -6.53 -48.59 By element: Atomic # 1 Polarization: 37.61 SS G_CDS: -5.52 Total: 32.09 kcal Atomic # 6 Polarization: 3.62 SS G_CDS: -0.18 Total: 3.44 kcal Atomic # 7 Polarization: -8.23 SS G_CDS: -0.45 Total: -8.68 kcal Atomic # 8 Polarization: -108.61 SS G_CDS: -4.60 Total: -113.22 kcal Atomic # 16 Polarization: 33.56 SS G_CDS: -0.57 Total: 32.99 kcal Total LS contribution 4.79 Total: 4.79 kcal Total: -42.06 -6.53 -48.59 kcal The number of atoms in the molecule is 40 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. REAL300009850666.mol2 41 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 -83.999 kcal (2) G-P(sol) polarization free energy of solvation -42.061 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -126.061 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.532 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.593 kcal (6) G-S(sol) free energy of system = (1) + (5) -132.593 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.93 seconds