Wall clock time and date at job start Mon Jan 13 2020 19:41:41 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 N 1.46499 * 109.47025 * 359.97438 * 4 2 1 6 6 S 1.65596 * 120.00448 * 265.00287 * 5 4 2 7 7 O 1.42098 * 106.40638 * 178.53774 * 6 5 4 8 8 O 1.42103 * 106.40394 * 311.46213 * 6 5 4 9 9 C 1.76200 * 107.21907 * 64.99791 * 6 5 4 10 10 C 1.38235 * 120.00381 * 270.27979 * 9 6 5 11 11 C 1.38233 * 120.00135 * 179.97438 * 10 9 6 12 12 C 1.38228 * 120.00283 * 359.97438 * 11 10 9 13 Xx 1.80996 * 120.00105 * 179.97438 * 12 11 10 14 13 F 7.63637 * 53.25531 * 67.29457 * 2 1 3 15 14 F 1.61000 * 90.00175 * 135.00250 * 13 12 11 16 15 F 1.61003 * 90.00188 * 314.99917 * 13 12 11 17 16 F 1.61001 * 89.99938 * 224.99978 * 13 12 11 18 17 F 1.61001 * 90.00062 * 44.99978 * 13 12 11 19 18 C 1.38233 * 120.00033 * 359.95625 * 12 11 10 20 19 C 1.38236 * 119.99994 * 89.99905 * 9 6 5 21 20 C 1.52997 * 109.47605 * 119.99662 * 4 2 1 22 21 C 1.53778 * 113.61583 * 327.50450 * 21 4 2 23 22 C 1.53778 * 87.08220 * 139.97503 * 22 21 4 24 23 C 1.53772 * 87.08324 * 334.56974 * 23 22 21 25 24 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 26 25 H 0.97004 * 120.00021 * 85.00555 * 5 4 2 27 26 H 1.08005 * 119.99485 * 359.96934 * 10 9 6 28 27 H 1.08001 * 119.99312 * 179.97438 * 11 10 9 29 28 H 1.07999 * 120.00601 * 180.02562 * 19 12 11 30 29 H 1.08002 * 120.00030 * 0.20909 * 20 9 6 31 30 H 1.09003 * 112.84876 * 196.19490 * 21 4 2 32 31 H 1.08993 * 113.61551 * 254.52971 * 22 21 4 33 32 H 1.09005 * 113.61073 * 25.43287 * 22 21 4 34 33 H 1.09009 * 113.60830 * 89.12000 * 23 22 21 35 34 H 1.08996 * 113.61827 * 220.01460 * 23 22 21 36 35 H 1.09000 * 113.61726 * 270.88041 * 24 23 22 37 36 H 1.09001 * 113.61921 * 139.97977 * 24 23 22 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 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 7 1.0209 -2.4185 0.0120 6 16 0.5783 -3.1221 1.4442 7 8 -0.3674 -4.1319 1.1200 8 8 1.7826 -3.3835 2.1519 9 6 -0.2921 -1.9059 2.3758 10 6 0.3969 -1.0665 3.2312 11 6 -0.2860 -0.1120 3.9616 12 6 -1.6577 0.0035 3.8363 13 9 -3.3492 2.3619 5.6449 14 9 -3.3914 1.6576 3.4804 15 9 -1.7124 0.8481 6.1061 16 9 -3.6720 0.1605 5.1727 17 9 -1.4317 2.3453 4.4137 18 6 -2.3466 -0.8348 2.9799 19 6 -1.6633 -1.7872 2.2469 20 6 2.8524 -1.3920 -1.2427 21 6 2.2501 -0.6889 -2.4706 22 6 3.6713 -0.1933 -2.7859 23 6 3.9695 -0.3359 -1.2841 24 1 2.5994 -1.3585 0.8964 25 1 0.6498 -2.7438 -0.8232 26 1 1.4687 -1.1566 3.3288 27 1 0.2524 0.5434 4.6301 28 1 -3.4183 -0.7443 2.8816 29 1 -2.2015 -2.4422 1.5778 30 1 3.2012 -2.4047 -1.4450 31 1 1.8522 -1.3771 -3.2162 32 1 1.5546 0.1115 -2.2179 33 1 4.2437 -0.8781 -3.4117 34 1 3.7057 0.8362 -3.1421 35 1 3.7441 0.5609 -0.7071 36 1 4.9597 -0.7392 -1.0718 RHF calculation, no. of doubly occupied orbitals= 66 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300008134443.mol2 37 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 19:41:41 Heat of formation + Delta-G solvation = 227.844716 kcal Electronic energy + Delta-G solvation = -34508.340673 eV Core-core repulsion = 28709.785819 eV Total energy + Delta-G solvation = -5798.554854 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 18.01 seconds Orbital eigenvalues (eV) -43.14962 -43.06815 -42.42505 -42.31250 -42.06492 -39.91326 -39.21941 -37.25405 -36.45726 -35.89280 -34.09573 -32.36749 -31.95069 -31.61511 -27.45620 -25.02495 -23.61501 -23.30796 -22.87744 -19.80830 -19.31132 -18.34472 -17.96728 -17.29870 -16.39836 -15.85652 -15.50573 -15.18690 -15.04830 -14.60434 -14.43408 -14.27515 -14.13137 -13.94554 -13.87712 -13.50163 -13.22185 -12.95509 -12.90334 -12.88543 -12.62471 -12.48808 -12.38414 -12.24530 -12.19547 -12.14627 -12.08322 -12.00034 -11.88943 -11.68352 -11.68194 -11.45427 -11.35084 -11.12457 -11.04360 -10.71304 -10.16424 -10.06555 -10.04217 -9.80584 -9.69776 -9.64062 -9.48663 -7.86608 -7.76098 -7.14290 -3.77764 -3.42746 -2.11018 -0.06893 0.47105 0.52410 2.60405 3.06498 3.73061 3.75242 3.90012 4.07488 4.50506 4.74125 4.88373 4.91490 5.01408 5.15145 5.23373 5.24481 5.28531 5.38342 5.41076 5.51670 5.76759 5.83129 5.90124 5.99465 6.20649 6.33234 6.39011 6.43420 6.57120 6.75620 6.82517 7.19319 7.33883 10.24605 10.61088 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.013965 B = 0.003956 C = 0.003449 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2004.532613 B = 7075.852877 C = 8116.659902 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.681 6.681 2 C 0.486 3.514 3 O -0.680 6.680 4 C 0.075 3.925 5 N -1.073 6.073 6 S 2.703 3.297 7 O -0.959 6.959 8 O -0.952 6.952 9 C -0.648 4.648 10 C 0.040 3.960 11 C -0.127 4.127 12 C 0.422 3.578 13 F -0.026 7.026 14 F -0.206 7.206 15 F -0.256 7.256 16 F -0.200 7.200 17 F -0.108 7.108 18 C -0.129 4.129 19 C 0.054 3.946 20 C -0.099 4.099 21 C -0.134 4.134 22 C -0.141 4.141 23 C -0.136 4.136 24 H 0.084 0.916 25 H 0.418 0.582 26 H 0.185 0.815 27 H 0.183 0.817 28 H 0.184 0.816 29 H 0.186 0.814 30 H 0.083 0.917 31 H 0.053 0.947 32 H 0.098 0.902 33 H 0.067 0.933 34 H 0.062 0.938 35 H 0.118 0.882 36 H 0.053 0.947 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.334 -8.097 0.788 8.244 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 -0.596 6.596 2 C 0.320 3.680 3 O -0.595 6.595 4 C -0.034 4.034 5 N -0.835 5.835 6 S 2.788 3.212 7 O -0.949 6.949 8 O -0.942 6.942 9 C -0.730 4.730 10 C 0.021 3.979 11 C -0.145 4.145 12 C 0.416 3.584 13 F -0.026 7.026 14 F -0.204 7.204 15 F -0.253 7.253 16 F -0.199 7.199 17 F -0.107 7.107 18 C -0.147 4.147 19 C 0.035 3.965 20 C -0.119 4.119 21 C -0.171 4.171 22 C -0.178 4.178 23 C -0.173 4.173 24 H 0.102 0.898 25 H 0.253 0.747 26 H 0.202 0.798 27 H 0.200 0.800 28 H 0.201 0.799 29 H 0.203 0.797 30 H 0.101 0.899 31 H 0.072 0.928 32 H 0.116 0.884 33 H 0.086 0.914 34 H 0.081 0.919 35 H 0.136 0.864 36 H 0.072 0.928 Dipole moment (debyes) X Y Z Total from point charges 1.354 -8.488 1.253 8.686 hybrid contribution -1.004 1.368 0.421 1.748 sum 0.350 -7.120 1.674 7.322 Atomic orbital electron populations 1.90654 1.17185 1.89957 1.61799 1.18366 0.86700 0.85926 0.77056 1.90656 1.73533 1.33247 1.62019 1.22628 0.90802 0.90602 0.99359 1.54885 1.57181 1.49063 1.22360 1.01817 0.73570 0.72679 0.73183 1.93583 1.63422 1.54379 1.83528 1.93607 1.44348 1.82973 1.73282 1.31757 1.06759 1.20735 1.13740 1.21103 1.00697 0.87256 0.88809 1.21836 0.88504 1.00652 1.03524 1.27037 0.79611 0.70836 0.80961 1.99964 1.99187 1.11004 1.92455 1.99927 1.43329 1.90925 1.86207 1.99924 1.99647 1.64587 1.61188 1.99914 1.97346 1.28813 1.93791 1.99952 1.73396 1.93871 1.43458 1.21822 1.05228 0.92706 0.94941 1.21004 0.91423 0.91837 0.92234 1.22458 0.96729 0.98294 0.94412 1.23010 0.96920 1.00599 0.96616 1.22717 0.97405 1.00730 0.96992 1.23165 0.96262 1.01108 0.96805 0.89762 0.74735 0.79828 0.79967 0.79918 0.79688 0.89916 0.92793 0.88393 0.91412 0.91879 0.86418 0.92825 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 378. 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 -0.68 -18.00 16.52 -20.23 -0.33 -18.34 16 2 C 0.49 12.01 5.43 36.00 0.20 12.20 16 3 O -0.68 -19.23 15.14 -20.23 -0.31 -19.53 16 4 C 0.07 1.43 2.96 -69.09 -0.20 1.22 16 5 N -1.07 -17.21 4.96 -5.89 -0.03 -17.24 16 6 S 2.70 39.83 5.72 -107.50 -0.61 39.22 16 7 O -0.96 -14.60 17.28 -57.17 -0.99 -15.59 16 8 O -0.95 -15.18 16.63 -57.17 -0.95 -16.13 16 9 C -0.65 -9.39 5.14 -39.58 -0.20 -9.60 16 10 C 0.04 0.56 9.52 -39.58 -0.38 0.18 16 11 C -0.13 -1.84 8.62 -39.59 -0.34 -2.18 16 12 C 0.42 6.84 4.82 -39.59 -0.19 6.65 16 13 F -0.03 -0.54 16.66 2.25 0.04 -0.50 16 14 F -0.21 -4.27 15.31 2.25 0.03 -4.24 16 15 F -0.26 -5.02 15.31 2.25 0.03 -4.99 16 16 F -0.20 -3.85 15.30 2.25 0.03 -3.82 16 17 F -0.11 -2.19 15.32 2.25 0.03 -2.15 16 18 C -0.13 -1.80 8.62 -39.58 -0.34 -2.14 16 19 C 0.05 0.70 9.52 -39.58 -0.38 0.33 16 20 C -0.10 -1.69 3.83 -89.81 -0.34 -2.03 16 21 C -0.13 -2.36 7.29 -25.92 -0.19 -2.55 16 22 C -0.14 -2.20 8.08 -25.92 -0.21 -2.41 16 23 C -0.14 -2.31 7.39 -25.92 -0.19 -2.50 16 24 H 0.08 1.53 7.50 -51.93 -0.39 1.14 16 25 H 0.42 5.93 8.84 -34.46 -0.30 5.63 16 26 H 0.18 2.12 7.62 -52.48 -0.40 1.72 16 27 H 0.18 2.32 7.40 -52.49 -0.39 1.93 16 28 H 0.18 2.19 7.40 -52.49 -0.39 1.80 16 29 H 0.19 1.87 7.62 -52.49 -0.40 1.47 16 30 H 0.08 1.21 8.14 -51.93 -0.42 0.79 16 31 H 0.05 0.82 8.14 -51.93 -0.42 0.40 16 32 H 0.10 2.15 6.04 -51.93 -0.31 1.83 16 33 H 0.07 0.89 8.14 -51.92 -0.42 0.47 16 34 H 0.06 0.99 8.14 -51.93 -0.42 0.57 16 35 H 0.12 2.41 5.84 -51.93 -0.30 2.11 16 36 H 0.05 0.78 8.14 -51.93 -0.42 0.36 16 LS Contribution 334.32 15.07 5.04 5.04 Total: -1.00 -35.10 334.32 -5.78 -40.89 By element: Atomic # 1 Polarization: 25.21 SS G_CDS: -5.00 Total: 20.21 kcal Atomic # 6 Polarization: -0.05 SS G_CDS: -2.77 Total: -2.83 kcal Atomic # 7 Polarization: -17.21 SS G_CDS: -0.03 Total: -17.24 kcal Atomic # 8 Polarization: -67.01 SS G_CDS: -2.58 Total: -69.59 kcal Atomic # 9 Polarization: -15.87 SS G_CDS: 0.18 Total: -15.69 kcal Atomic # 16 Polarization: 39.83 SS G_CDS: -0.61 Total: 39.22 kcal Total LS contribution 5.04 Total: 5.04 kcal Total: -35.10 -5.78 -40.89 kcal The number of atoms in the molecule is 36 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. REAL300008134443.mol2 37 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 268.733 kcal (2) G-P(sol) polarization free energy of solvation -35.104 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 233.628 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.784 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -40.888 kcal (6) G-S(sol) free energy of system = (1) + (5) 227.845 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 18.01 seconds