Wall clock time and date at job start Wed Jan 15 2020 11:51:22 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 1.21594 * 1 3 3 C 1.47508 * 120.00053 * 2 1 4 4 N 1.31171 * 122.57939 * 183.41143 * 3 2 1 5 5 S 1.56195 * 108.93822 * 179.88381 * 4 3 2 6 6 N 1.69352 * 97.39836 * 0.32686 * 5 4 3 7 7 C 1.30922 * 106.29437 * 359.80930 * 6 5 4 8 8 O 1.35793 * 123.73408 * 180.02562 * 7 6 5 9 9 N 1.34769 * 119.99917 * 179.97438 * 2 1 3 10 10 C 1.46968 * 120.59618 * 353.34682 * 9 2 1 11 11 C 1.53367 * 108.63544 * 124.79106 * 10 9 2 12 12 N 1.46961 * 108.63411 * 49.43016 * 11 10 9 13 13 C 1.34776 * 120.59516 * 124.74937 * 12 11 10 14 14 O 1.21555 * 120.00169 * 359.42184 * 13 12 11 15 15 C 1.47864 * 119.99837 * 179.41636 * 13 12 11 16 16 C 1.39712 * 120.12594 * 328.63995 * 15 13 12 17 17 C 1.38068 * 120.22795 * 179.97438 * 16 15 13 18 18 C 1.38146 * 120.27167 * 359.97426 * 17 16 15 19 19 C 1.39594 * 119.88958 * 0.02562 * 18 17 16 20 20 C 1.38852 * 120.25910 * 359.74756 * 19 18 17 21 Xx 1.57050 * 106.89940 * 179.97438 * 19 18 17 22 21 O 1.41998 * 126.48138 * 180.02562 * 21 19 18 23 22 O 1.42091 * 107.04698 * 0.02562 * 21 19 18 24 23 C 1.42644 * 108.81945 * 359.97438 * 23 21 19 25 24 C 1.46962 * 118.80997 * 304.76822 * 12 11 10 26 25 C 1.46961 * 120.59638 * 173.36880 * 9 2 1 27 26 H 1.09009 * 109.60945 * 5.04744 * 10 9 2 28 27 H 1.09005 * 109.61196 * 244.54169 * 10 9 2 29 28 H 1.09011 * 109.60757 * 169.17151 * 11 10 9 30 29 H 1.08992 * 109.61330 * 289.67855 * 11 10 9 31 30 H 1.07998 * 119.89003 * 359.97438 * 16 15 13 32 31 H 1.07999 * 119.86781 * 179.97438 * 17 16 15 33 32 H 1.08002 * 120.19493 * 180.27515 * 20 19 18 34 33 H 0.96697 * 114.00645 * 179.97438 * 22 21 19 35 34 H 1.08994 * 109.49960 * 240.01204 * 24 23 21 36 35 H 1.09007 * 109.46416 * 119.96705 * 24 23 21 37 36 H 1.09005 * 109.61237 * 295.48188 * 25 12 11 38 37 H 1.08994 * 109.75445 * 175.05842 * 25 12 11 39 38 H 1.08999 * 109.60722 * 354.94525 * 26 9 2 40 39 H 1.08993 * 109.61582 * 115.46281 * 26 9 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 1.2159 0.0000 0.0000 3 6 1.9535 1.2774 0.0000 4 7 3.2622 1.3374 -0.0658 5 16 3.7025 2.8359 -0.0468 6 7 2.1555 3.5165 0.0614 7 6 1.3135 2.5141 0.0757 8 8 -0.0340 2.6623 0.1551 9 7 1.8898 -1.1671 0.0005 10 6 1.1756 -2.4432 0.1477 11 6 1.5376 -3.3469 -1.0374 12 7 2.9998 -3.3665 -1.1835 13 6 3.6737 -4.5337 -1.1821 14 8 3.0732 -5.5821 -1.0487 15 6 5.1436 -4.5388 -1.3429 16 6 5.7686 -3.5518 -2.1091 17 6 7.1410 -3.5543 -2.2602 18 6 7.9065 -4.5321 -1.6549 19 6 7.2904 -5.5222 -0.8876 20 6 5.9114 -5.5253 -0.7259 21 8 8.2649 -7.6044 0.4724 22 8 9.6591 -5.9486 -0.8499 23 6 9.3898 -4.7902 -1.6375 24 6 3.7140 -2.0906 -1.3306 25 6 3.3520 -1.1868 -0.1455 26 1 0.1006 -2.2621 0.1547 27 1 1.4740 -2.9242 1.0792 28 1 1.1750 -4.3578 -0.8507 29 1 1.0841 -2.9554 -1.9479 30 1 5.1763 -2.7841 -2.5847 31 1 7.6181 -2.7887 -2.8541 32 1 5.4362 -6.2893 -0.1284 33 1 9.0926 -8.0517 0.6954 34 1 9.7430 -4.9524 -2.6558 35 1 9.9034 -3.9306 -1.2068 36 1 3.4156 -1.6096 -2.2622 37 1 4.7892 -2.2691 -1.3394 38 1 3.7145 -0.1759 -0.3323 39 1 3.8054 -1.5783 0.7649 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300031614912.mol2 40 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 11:51:22 Heat of formation + Delta-G solvation = 124.388287 kcal Electronic energy + Delta-G solvation = -31842.974283 eV Core-core repulsion = 27116.542071 eV Total energy + Delta-G solvation = -4726.432212 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 362.091 amu Computer time = 6.20 seconds Orbital eigenvalues (eV) -41.41696 -40.15269 -39.25015 -38.03014 -36.92332 -35.38143 -34.26493 -33.01840 -32.20366 -32.12316 -31.96801 -30.77256 -30.25302 -28.37850 -26.59797 -25.47821 -24.33576 -23.34308 -23.02817 -21.85962 -20.91317 -19.70139 -18.74619 -18.26071 -17.46571 -17.01187 -16.66072 -16.25036 -15.98313 -15.74210 -15.43695 -15.26136 -15.14669 -15.01347 -14.70167 -14.37255 -14.31041 -14.30114 -13.78011 -13.64194 -13.49531 -13.23155 -13.12385 -12.65249 -12.54735 -12.24905 -12.12189 -11.66370 -11.50027 -11.39078 -10.76958 -10.61929 -10.54003 -10.28672 -10.19586 -9.92595 -9.51239 -9.34980 -9.33025 -9.11914 -9.01850 -8.81907 -8.34902 -7.87572 -6.53850 -5.94861 -2.21601 -0.16143 0.17576 1.12616 2.04242 2.25623 2.33960 2.77403 2.94101 3.24677 3.26438 3.60824 3.64261 3.83327 4.02855 4.09650 4.24443 4.41923 4.55661 4.67892 4.87312 4.89783 5.00760 5.05972 5.12700 5.17680 5.19714 5.22015 5.26135 5.36715 5.41851 5.48914 5.56562 5.57624 5.71357 5.79454 6.04128 6.23358 6.25743 6.27296 6.75462 6.87682 7.23591 7.52629 7.59509 8.07970 8.59840 8.98739 Molecular weight = 362.09amu Principal moments of inertia in cm(-1) A = 0.013581 B = 0.002814 C = 0.002437 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2061.145622 B = 9946.566757 C =11485.523913 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.496 6.496 2 C 0.603 3.397 3 C -0.031 4.031 4 N -0.500 5.500 5 S 0.421 5.579 6 N -0.579 5.579 7 C 0.380 3.620 8 O -0.625 6.625 9 N -0.610 5.610 10 C 0.100 3.900 11 C 0.101 3.899 12 N -0.597 5.597 13 C 0.564 3.436 14 O -0.525 6.525 15 C -0.094 4.094 16 C -0.088 4.088 17 C -0.103 4.103 18 C -0.056 4.056 19 C 0.248 3.752 20 C -0.072 4.072 21 O -0.585 6.585 22 O -0.464 6.464 23 C 0.089 3.911 24 C 0.060 3.940 25 C 0.051 3.949 26 H 0.108 0.892 27 H 0.070 0.930 28 H 0.106 0.894 29 H 0.080 0.920 30 H 0.173 0.827 31 H 0.170 0.830 32 H 0.173 0.827 33 H 0.348 0.652 34 H 0.070 0.930 35 H 0.073 0.927 36 H 0.084 0.916 37 H 0.115 0.885 38 H 0.175 0.825 39 H 0.063 0.937 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.413 -9.150 -6.445 16.713 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 0.387 3.613 3 C -0.221 4.221 4 N -0.345 5.345 5 S 0.462 5.538 6 N -0.457 5.457 7 C 0.162 3.838 8 O -0.532 6.532 9 N -0.347 5.347 10 C -0.024 4.024 11 C -0.022 4.022 12 N -0.329 5.329 13 C 0.351 3.649 14 O -0.402 6.402 15 C -0.097 4.097 16 C -0.106 4.106 17 C -0.121 4.121 18 C -0.058 4.058 19 C 0.232 3.768 20 C -0.090 4.090 21 O -0.415 6.415 22 O -0.402 6.402 23 C 0.008 3.992 24 C -0.063 4.063 25 C -0.076 4.076 26 H 0.126 0.874 27 H 0.089 0.911 28 H 0.125 0.875 29 H 0.098 0.902 30 H 0.190 0.810 31 H 0.187 0.813 32 H 0.190 0.810 33 H 0.184 0.816 34 H 0.088 0.912 35 H 0.090 0.910 36 H 0.102 0.898 37 H 0.133 0.867 38 H 0.190 0.810 39 H 0.082 0.918 Dipole moment (debyes) X Y Z Total from point charges 12.067 -8.617 -6.430 16.162 hybrid contribution -0.374 -1.630 0.518 1.751 sum 11.693 -10.247 -5.913 16.635 Atomic orbital electron populations 1.90829 1.12534 1.85738 1.47627 1.17134 0.86334 0.81367 0.76466 1.23003 0.87928 0.98461 1.12669 1.71818 1.16944 1.25481 1.20301 1.81744 1.20835 0.90964 1.60288 1.77584 0.98278 1.26108 1.43717 1.20819 0.93481 0.84370 0.85082 1.93975 1.02776 1.90933 1.65526 1.47832 1.07522 1.05096 1.74278 1.21935 0.99751 0.83373 0.97298 1.22147 0.78383 1.02192 0.99467 1.47979 1.08160 1.05687 1.71103 1.17842 0.85629 0.83979 0.77423 1.90841 1.68982 1.30881 1.49508 1.19680 0.93602 0.95215 1.01211 1.22168 0.94969 0.96926 0.96537 1.21077 0.92849 0.98125 1.00004 1.23666 0.97608 0.90972 0.93509 1.30538 0.80372 0.74084 0.91778 1.21466 0.89235 0.98951 0.99366 1.93520 1.25577 1.48515 1.73936 1.94982 1.35822 1.40288 1.69128 1.20638 0.86768 0.93953 0.97871 1.23277 0.98692 0.83565 1.00755 1.23571 0.80654 1.06539 0.96803 0.87412 0.91147 0.87542 0.90187 0.80976 0.81284 0.80977 0.81636 0.91216 0.91003 0.89826 0.86745 0.81047 0.91840 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 81. 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 -0.50 -12.42 15.15 -12.94 -0.20 -12.61 16 2 C 0.60 12.78 7.67 -12.49 -0.10 12.68 16 3 C -0.03 -0.69 6.58 -83.92 -0.55 -1.24 16 4 N -0.50 -9.06 7.31 24.03 0.18 -8.89 16 5 S 0.42 7.54 24.20 -107.50 -2.60 4.94 16 6 N -0.58 -14.46 12.18 28.50 0.35 -14.12 16 7 C 0.38 10.43 8.19 -17.49 -0.14 10.29 16 8 O -0.62 -20.58 17.64 -37.32 -0.66 -21.24 16 9 N -0.61 -9.51 2.95 -173.72 -0.51 -10.02 16 10 C 0.10 1.30 6.60 -3.60 -0.02 1.28 16 11 C 0.10 1.10 6.59 -3.60 -0.02 1.07 16 12 N -0.60 -6.03 2.95 -173.59 -0.51 -6.55 16 13 C 0.56 6.11 7.46 -12.32 -0.09 6.01 16 14 O -0.53 -7.37 16.15 5.32 0.09 -7.29 16 15 C -0.09 -0.80 5.53 -104.97 -0.58 -1.38 16 16 C -0.09 -0.49 7.43 -39.09 -0.29 -0.78 16 17 C -0.10 -0.49 10.02 -39.68 -0.40 -0.89 16 18 C -0.06 -0.46 6.31 -104.22 -0.66 -1.12 16 19 C 0.25 2.71 10.26 -38.85 -0.40 2.31 16 20 C -0.07 -0.70 9.64 -38.92 -0.38 -1.07 16 21 O -0.59 -9.86 18.54 -56.57 -1.05 -10.91 16 22 O -0.46 -7.27 15.05 -56.57 -0.85 -8.12 16 23 C 0.09 0.88 7.74 35.94 0.28 1.16 16 24 C 0.06 0.52 5.03 -3.60 -0.02 0.50 16 25 C 0.05 0.62 6.34 -3.60 -0.02 0.60 16 26 H 0.11 1.52 6.99 -51.92 -0.36 1.15 16 27 H 0.07 0.85 8.14 -51.93 -0.42 0.43 16 28 H 0.11 1.13 6.99 -51.92 -0.36 0.77 16 29 H 0.08 0.86 8.14 -51.93 -0.42 0.43 16 30 H 0.17 0.62 5.30 -52.49 -0.28 0.34 16 31 H 0.17 0.24 8.06 -52.49 -0.42 -0.18 16 32 H 0.17 1.75 7.95 -52.49 -0.42 1.34 16 33 H 0.35 4.74 9.30 45.56 0.42 5.17 16 34 H 0.07 0.57 8.14 -51.93 -0.42 0.14 16 35 H 0.07 0.59 8.14 -51.93 -0.42 0.17 16 36 H 0.08 0.68 8.14 -51.93 -0.42 0.26 16 37 H 0.12 0.68 3.57 -53.21 -0.19 0.49 16 38 H 0.17 2.33 3.63 -92.79 -0.34 1.99 16 39 H 0.06 0.74 8.14 -51.93 -0.42 0.31 16 LS Contribution 344.16 15.07 5.19 5.19 Total: -1.00 -38.91 344.16 -8.46 -47.37 By element: Atomic # 1 Polarization: 17.30 SS G_CDS: -4.48 Total: 12.81 kcal Atomic # 6 Polarization: 32.82 SS G_CDS: -3.39 Total: 29.42 kcal Atomic # 7 Polarization: -39.07 SS G_CDS: -0.50 Total: -39.57 kcal Atomic # 8 Polarization: -57.50 SS G_CDS: -2.67 Total: -60.17 kcal Atomic # 16 Polarization: 7.54 SS G_CDS: -2.60 Total: 4.94 kcal Total LS contribution 5.19 Total: 5.19 kcal Total: -38.91 -8.46 -47.37 kcal The number of atoms in the molecule is 39 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. REAL300031614912.mol2 40 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 171.763 kcal (2) G-P(sol) polarization free energy of solvation -38.912 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 132.851 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.463 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.375 kcal (6) G-S(sol) free energy of system = (1) + (5) 124.388 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.20 seconds