Wall clock time and date at job start Thu Jan 16 2020 19:32:42 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 1.52998 * 1 3 3 H 1.09005 * 109.61075 * 2 1 4 4 C 1.53372 * 109.60797 * 120.33806 * 2 1 3 5 5 N 1.46964 * 108.63414 * 70.32570 * 4 2 1 6 6 C 1.34776 * 120.58913 * 235.20394 * 5 4 2 7 7 O 1.21545 * 120.00355 * 355.30207 * 6 5 4 8 8 C 1.47859 * 119.99849 * 175.30737 * 6 5 4 9 9 C 1.39724 * 120.12576 * 325.69487 * 8 6 5 10 10 C 1.38065 * 120.23378 * 180.02562 * 9 8 6 11 11 C 1.38144 * 120.26617 * 359.97438 * 10 9 8 12 12 C 1.39593 * 119.89578 * 0.02562 * 11 10 9 13 13 C 1.38852 * 120.25345 * 359.72084 * 12 11 10 14 Xx 1.57051 * 106.90250 * 179.97438 * 12 11 10 15 14 O 1.42000 * 126.48273 * 180.02562 * 14 12 11 16 15 O 1.42099 * 107.04388 * 359.97438 * 14 12 11 17 16 C 1.42642 * 108.82186 * 0.02562 * 16 14 12 18 17 C 1.46964 * 118.81584 * 55.22526 * 5 4 2 19 18 C 1.53378 * 108.63154 * 304.77337 * 18 5 4 20 19 N 1.46965 * 109.61478 * 239.48649 * 2 1 3 21 20 C 1.34776 * 120.59886 * 115.45918 * 20 2 1 22 21 O 1.21599 * 119.99701 * 2.97351 * 21 20 2 23 22 C 1.47501 * 120.00406 * 182.98001 * 21 20 2 24 23 N 1.31183 * 122.57930 * 23.17876 * 23 21 20 25 24 S 1.56196 * 108.93502 * 179.85511 * 24 23 21 26 25 N 1.69342 * 97.39838 * 0.35755 * 25 24 23 27 26 C 1.30921 * 106.29893 * 359.79462 * 26 25 24 28 27 O 1.35791 * 123.73694 * 180.02562 * 27 26 25 29 28 H 1.08999 * 109.47120 * 299.66023 * 1 2 3 30 29 H 1.08998 * 109.46657 * 179.66012 * 1 2 3 31 30 H 1.09005 * 109.46995 * 59.66169 * 1 2 3 32 31 H 1.09001 * 109.60762 * 190.06373 * 4 2 1 33 32 H 1.08997 * 109.61544 * 310.40357 * 4 2 1 34 33 H 1.08000 * 119.88148 * 359.97438 * 9 8 6 35 34 H 1.07997 * 119.86518 * 180.02562 * 10 9 8 36 35 H 1.08007 * 120.19328 * 180.27645 * 13 12 11 37 36 H 0.96693 * 114.00333 * 179.97438 * 15 14 12 38 37 H 1.08991 * 109.50124 * 240.00917 * 17 16 14 39 38 H 1.08998 * 109.49642 * 119.98344 * 17 16 14 40 39 H 1.08995 * 109.60881 * 64.51493 * 18 5 4 41 40 H 1.08995 * 109.61134 * 185.03341 * 18 5 4 42 41 H 1.08998 * 109.60454 * 169.16594 * 19 18 5 43 42 H 1.08994 * 109.60742 * 289.67950 * 19 18 5 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 1 1.8958 1.0268 0.0000 4 6 2.0447 -0.7298 1.2469 5 7 1.7606 -2.1644 1.1022 6 6 1.0605 -2.8237 2.0465 7 8 0.7316 -2.2534 3.0682 8 6 0.6927 -4.2407 1.8396 9 6 0.3917 -4.7071 0.5574 10 6 0.0475 -6.0298 0.3618 11 6 -0.0014 -6.9021 1.4318 12 6 0.2978 -6.4450 2.7164 13 6 0.6501 -5.1178 2.9222 14 8 0.3564 -7.6707 5.0890 15 8 -0.2353 -8.7860 2.8888 16 6 -0.3365 -8.3669 1.5291 17 6 2.2539 -2.8674 -0.0904 18 6 1.7391 -2.1376 -1.3374 19 7 2.0233 -0.7029 -1.1926 20 6 2.7234 -0.0436 -2.1370 21 8 2.9985 1.1305 -1.9810 22 6 3.1557 -0.7463 -3.3597 23 7 2.5538 -1.8231 -3.8059 24 16 3.2660 -2.2972 -5.1126 25 7 4.4491 -1.0870 -5.1676 26 6 4.2393 -0.3205 -4.1271 27 8 4.9931 0.7688 -3.8286 28 1 -0.3633 0.5085 0.8930 29 1 -0.3632 -1.0277 -0.0061 30 1 -0.3633 0.5191 -0.8870 31 1 3.1198 -0.5776 1.3421 32 1 1.5406 -0.3419 2.1321 33 1 0.4276 -4.0304 -0.2835 34 1 -0.1836 -6.3840 -0.6319 35 1 0.8857 -4.7662 3.9159 36 1 0.2135 -8.5298 5.5090 37 1 -1.3531 -8.5318 1.1723 38 1 0.3604 -8.9411 0.9186 39 1 3.3438 -2.8673 -0.0904 40 1 1.8856 -3.8932 -0.0889 41 1 2.2456 -2.5233 -2.2221 42 1 0.6641 -2.2898 -1.4326 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 REAL300033262104.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 19:32:42 Heat of formation + Delta-G solvation = 112.450974 kcal Electronic energy + Delta-G solvation = -34507.680672 eV Core-core repulsion = 29625.193201 eV Total energy + Delta-G solvation = -4882.487472 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 = 9.65 seconds Orbital eigenvalues (eV) -41.50975 -40.22815 -39.27769 -38.16393 -37.00397 -35.42139 -34.33695 -33.42915 -32.45287 -32.22398 -32.01300 -31.12767 -30.28757 -28.96148 -27.49784 -26.02665 -25.49828 -23.98026 -23.17642 -22.75923 -21.70192 -20.78393 -19.36554 -18.45560 -18.22825 -17.55312 -17.09151 -16.71032 -16.43398 -16.16936 -15.82416 -15.38320 -15.22126 -15.13576 -14.93839 -14.73980 -14.51496 -14.34185 -14.19894 -13.90513 -13.70764 -13.47621 -13.24636 -13.12291 -12.99346 -12.71247 -12.37325 -12.25793 -12.11480 -11.88905 -11.53233 -11.49562 -11.17578 -10.72960 -10.64277 -10.56833 -10.36828 -10.20694 -9.94886 -9.56642 -9.37467 -9.31498 -9.28434 -9.03207 -8.78166 -8.39559 -7.88505 -6.53956 -5.95883 -2.23241 -0.16908 0.16673 1.19106 2.02811 2.29133 2.34020 2.74503 2.93865 3.17784 3.24665 3.59258 3.63262 3.82424 4.02915 4.09238 4.22259 4.39364 4.50609 4.57102 4.73556 4.88251 4.89521 5.04537 5.09011 5.12484 5.17569 5.21059 5.25669 5.26793 5.35402 5.39817 5.46674 5.52818 5.57245 5.62314 5.65981 5.79418 5.90232 6.01525 6.14550 6.23988 6.32182 6.67746 6.86105 7.21509 7.48864 7.58632 8.10336 8.56800 8.99645 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.012296 B = 0.002772 C = 0.002380 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2276.577044 B =10099.502209 C =11760.072834 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 0.125 3.875 3 H 0.116 0.884 4 C 0.105 3.895 5 N -0.594 5.594 6 C 0.565 3.435 7 O -0.522 6.522 8 C -0.094 4.094 9 C -0.084 4.084 10 C -0.102 4.102 11 C -0.056 4.056 12 C 0.248 3.752 13 C -0.073 4.073 14 O -0.584 6.584 15 O -0.462 6.462 16 C 0.089 3.911 17 C 0.059 3.941 18 C 0.079 3.921 19 N -0.605 5.605 20 C 0.610 3.390 21 O -0.499 6.499 22 C -0.036 4.036 23 N -0.500 5.500 24 S 0.420 5.580 25 N -0.583 5.583 26 C 0.380 3.620 27 O -0.631 6.631 28 H 0.068 0.932 29 H 0.054 0.946 30 H 0.062 0.938 31 H 0.080 0.920 32 H 0.107 0.893 33 H 0.168 0.832 34 H 0.171 0.829 35 H 0.173 0.827 36 H 0.348 0.652 37 H 0.071 0.929 38 H 0.073 0.927 39 H 0.083 0.917 40 H 0.112 0.888 41 H 0.142 0.858 42 H 0.070 0.930 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.571 -10.690 5.319 15.948 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 -0.213 4.213 2 C 0.021 3.979 3 H 0.134 0.866 4 C -0.017 4.017 5 N -0.327 5.327 6 C 0.352 3.648 7 O -0.399 6.399 8 C -0.097 4.097 9 C -0.102 4.102 10 C -0.119 4.119 11 C -0.057 4.057 12 C 0.232 3.768 13 C -0.091 4.091 14 O -0.414 6.414 15 O -0.401 6.401 16 C 0.007 3.993 17 C -0.064 4.064 18 C -0.047 4.047 19 N -0.341 5.341 20 C 0.394 3.606 21 O -0.370 6.370 22 C -0.226 4.226 23 N -0.347 5.347 24 S 0.460 5.540 25 N -0.460 5.460 26 C 0.163 3.837 27 O -0.539 6.539 28 H 0.087 0.913 29 H 0.073 0.927 30 H 0.081 0.919 31 H 0.099 0.901 32 H 0.126 0.874 33 H 0.186 0.814 34 H 0.188 0.812 35 H 0.190 0.810 36 H 0.184 0.816 37 H 0.089 0.911 38 H 0.090 0.910 39 H 0.101 0.899 40 H 0.129 0.871 41 H 0.158 0.842 42 H 0.088 0.912 Dipole moment (debyes) X Y Z Total from point charges -10.463 -10.257 4.799 15.418 hybrid contribution 0.009 0.146 1.695 1.702 sum -10.454 -10.110 6.494 15.928 Atomic orbital electron populations 1.22055 0.94480 1.02164 1.02640 1.21541 0.94574 0.98218 0.83577 0.86643 1.22183 1.01965 0.78458 0.99129 1.47882 1.53147 1.10363 1.21282 1.17816 0.78544 0.84998 0.83410 1.90841 1.54232 1.68178 1.26622 1.19708 1.05089 0.93584 0.91344 1.22017 0.94965 0.96349 0.96860 1.21079 1.00189 0.91895 0.98779 1.23650 0.96622 0.98173 0.87298 1.30550 1.04383 0.76947 0.64881 1.21467 0.97318 0.88161 1.02180 1.93518 1.94398 1.28920 1.24608 1.94980 1.92563 1.37517 1.15016 1.20643 1.00252 0.86641 0.91719 1.23094 1.01232 0.97615 0.84485 1.22744 1.01772 0.81011 0.99128 1.47866 1.55532 1.09488 1.21217 1.17099 0.76751 0.85702 0.81043 1.90810 1.53654 1.15236 1.77344 1.22910 1.01438 0.96084 1.02181 1.72186 1.31417 1.15331 1.15720 1.81685 1.18512 1.34939 1.18903 1.77563 1.25487 1.13839 1.29073 1.20837 0.87858 0.90325 0.84689 1.93964 1.55665 1.24995 1.79286 0.91280 0.92664 0.91860 0.90137 0.87441 0.81448 0.81203 0.80999 0.81601 0.91123 0.91003 0.89870 0.87068 0.84171 0.91222 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 90. 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 -1.65 9.14 37.16 0.34 -1.31 16 2 C 0.13 1.58 3.23 -67.49 -0.22 1.36 16 3 H 0.12 1.64 7.00 -51.93 -0.36 1.27 16 4 C 0.11 1.17 5.95 -3.60 -0.02 1.14 16 5 N -0.59 -6.01 2.61 -173.60 -0.45 -6.46 16 6 C 0.57 6.04 7.40 -12.32 -0.09 5.95 16 7 O -0.52 -7.19 16.24 5.33 0.09 -7.10 16 8 C -0.09 -0.80 5.44 -104.97 -0.57 -1.37 16 9 C -0.08 -0.49 7.39 -39.09 -0.29 -0.78 16 10 C -0.10 -0.50 10.02 -39.68 -0.40 -0.90 16 11 C -0.06 -0.46 6.31 -104.21 -0.66 -1.11 16 12 C 0.25 2.68 10.26 -38.85 -0.40 2.28 16 13 C -0.07 -0.70 9.65 -38.92 -0.38 -1.07 16 14 O -0.58 -9.71 18.54 -56.57 -1.05 -10.76 16 15 O -0.46 -7.18 15.05 -56.57 -0.85 -8.04 16 16 C 0.09 0.88 7.74 35.94 0.28 1.15 16 17 C 0.06 0.53 5.70 -3.59 -0.02 0.51 16 18 C 0.08 0.89 5.46 -3.59 -0.02 0.87 16 19 N -0.60 -9.08 2.67 -166.17 -0.44 -9.52 16 20 C 0.61 12.77 7.60 -12.49 -0.09 12.67 16 21 O -0.50 -12.36 15.45 -9.84 -0.15 -12.51 16 22 C -0.04 -0.80 6.26 -83.92 -0.52 -1.33 16 23 N -0.50 -9.10 7.90 24.03 0.19 -8.91 16 24 S 0.42 7.58 24.20 -107.50 -2.60 4.97 16 25 N -0.58 -14.58 12.18 28.49 0.35 -14.23 16 26 C 0.38 10.44 8.16 -17.49 -0.14 10.29 16 27 O -0.63 -20.77 17.90 -34.21 -0.61 -21.39 16 28 H 0.07 0.65 8.14 -51.93 -0.42 0.23 16 29 H 0.05 0.55 6.99 -51.93 -0.36 0.19 16 30 H 0.06 0.73 8.14 -51.93 -0.42 0.31 16 31 H 0.08 0.92 8.14 -51.93 -0.42 0.50 16 32 H 0.11 1.15 7.00 -51.93 -0.36 0.79 16 33 H 0.17 0.74 4.87 -52.49 -0.26 0.49 16 34 H 0.17 0.29 8.06 -52.49 -0.42 -0.13 16 35 H 0.17 1.70 8.00 -52.48 -0.42 1.28 16 36 H 0.35 4.67 9.30 45.56 0.42 5.10 16 37 H 0.07 0.57 8.14 -51.93 -0.42 0.15 16 38 H 0.07 0.58 8.14 -51.93 -0.42 0.16 16 39 H 0.08 0.82 8.14 -51.93 -0.42 0.40 16 40 H 0.11 0.69 3.52 -51.94 -0.18 0.51 16 41 H 0.14 1.83 4.27 -57.02 -0.24 1.59 16 42 H 0.07 0.65 6.70 -51.93 -0.35 0.30 16 LS Contribution 363.01 15.07 5.47 5.47 Total: -1.00 -38.65 363.01 -8.35 -47.00 By element: Atomic # 1 Polarization: 18.21 SS G_CDS: -5.08 Total: 13.13 kcal Atomic # 6 Polarization: 31.56 SS G_CDS: -3.20 Total: 28.35 kcal Atomic # 7 Polarization: -38.78 SS G_CDS: -0.36 Total: -39.14 kcal Atomic # 8 Polarization: -57.22 SS G_CDS: -2.58 Total: -59.80 kcal Atomic # 16 Polarization: 7.58 SS G_CDS: -2.60 Total: 4.97 kcal Total LS contribution 5.47 Total: 5.47 kcal Total: -38.65 -8.35 -47.00 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. REAL300033262104.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 159.450 kcal (2) G-P(sol) polarization free energy of solvation -38.649 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 120.800 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.349 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.999 kcal (6) G-S(sol) free energy of system = (1) + (5) 112.451 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.65 seconds