Wall clock time and date at job start Mon Jan 13 2020 21:51:05 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 1.21915 * 1 3 3 O 1.21922 * 120.00447 * 2 1 4 4 C 1.50704 * 119.99635 * 179.71672 * 2 1 3 5 5 H 1.08993 * 109.58773 * 177.92596 * 4 2 1 6 6 C 1.53188 * 109.58979 * 298.21105 * 4 2 1 7 7 C 1.53035 * 109.31375 * 174.41877 * 6 4 2 8 8 C 1.53038 * 109.54096 * 298.63479 * 7 6 4 9 9 C 1.53192 * 109.31332 * 61.36551 * 8 7 6 10 10 N 1.46932 * 109.58504 * 57.64559 * 4 2 1 11 11 S 1.65602 * 120.65283 * 6.52991 * 10 4 2 12 12 O 1.42097 * 106.40097 * 21.24313 * 11 10 4 13 13 O 1.42096 * 106.40038 * 154.16635 * 11 10 4 14 14 C 1.76204 * 107.21820 * 267.70654 * 11 10 4 15 15 C 1.38217 * 119.99580 * 287.19304 * 14 11 10 16 16 C 1.38256 * 119.99721 * 180.02562 * 15 14 11 17 17 C 1.38218 * 119.99902 * 359.97438 * 16 15 14 18 18 C 1.38245 * 120.00307 * 359.97438 * 17 16 15 19 Xx 1.81000 * 120.00331 * 179.97438 * 18 17 16 20 19 F 6.65522 * 10.03311 * 8.00828 * 2 1 3 21 20 F 1.60999 * 89.99827 * 315.00108 * 19 18 17 22 21 F 1.61007 * 89.99940 * 134.99611 * 19 18 17 23 22 F 1.61006 * 89.99661 * 44.99952 * 19 18 17 24 23 F 1.60992 * 90.00106 * 224.99672 * 19 18 17 25 24 C 1.38221 * 119.99859 * 359.81348 * 18 17 16 26 25 H 1.09002 * 109.49736 * 294.37342 * 6 4 2 27 26 H 1.09007 * 109.49704 * 54.46899 * 6 4 2 28 27 H 1.08997 * 109.46029 * 58.66153 * 7 6 4 29 28 H 1.09007 * 109.46207 * 178.61292 * 7 6 4 30 29 H 1.09006 * 109.49718 * 181.31608 * 8 7 6 31 30 H 1.09001 * 109.49714 * 301.41414 * 8 7 6 32 31 H 1.09002 * 109.58676 * 65.14995 * 9 8 7 33 32 H 1.08992 * 109.58873 * 185.57992 * 9 8 7 34 33 H 1.07995 * 120.00241 * 359.97438 * 15 14 11 35 34 H 1.08002 * 119.99706 * 179.97438 * 16 15 14 36 35 H 1.08000 * 119.99634 * 179.97438 * 17 16 15 37 36 H 1.08002 * 119.99776 * 180.02562 * 25 18 17 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 1.2191 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9726 -1.3052 0.0065 5 1 3.0440 -1.1088 -0.0317 6 6 1.6385 -2.0848 1.2821 7 6 2.2952 -3.4656 1.2180 8 6 1.7422 -4.2403 0.0197 9 6 2.0775 -3.4852 -1.2703 10 7 1.5772 -2.1079 -1.1590 11 16 0.5820 -1.4752 -2.3216 12 8 0.6799 -0.0621 -2.2079 13 8 0.8682 -2.1801 -3.5217 14 6 -1.0707 -1.8965 -1.8791 15 6 -1.5130 -3.1985 -2.0190 16 6 -2.8099 -3.5290 -1.6723 17 6 -3.6640 -2.5575 -1.1852 18 6 -3.2213 -1.2554 -1.0443 19 9 -5.3343 1.1481 0.1615 20 9 -5.5087 -0.5282 -1.3709 21 9 -3.1711 0.5619 0.5567 22 9 -4.8255 -0.9903 0.7513 23 9 -3.8543 1.0240 -1.5656 24 6 -1.9234 -0.9259 -1.3868 25 1 2.0155 -1.5424 2.1492 26 1 0.5577 -2.1995 1.3658 27 1 3.3736 -3.3501 1.1095 28 1 2.0795 -4.0133 2.1355 29 1 2.1931 -5.2323 -0.0116 30 1 0.6605 -4.3347 0.1154 31 1 3.1579 -3.4687 -1.4138 32 1 1.6018 -3.9796 -2.1172 33 1 -0.8457 -3.9574 -2.3999 34 1 -3.1556 -4.5463 -1.7820 35 1 -4.6772 -2.8156 -0.9148 36 1 -1.5774 0.0912 -1.2763 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 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 REAL300007686191.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 21:51:05 Heat of formation + Delta-G solvation = 220.083049 kcal Electronic energy + Delta-G solvation = -36000.941597 eV Core-core repulsion = 30202.050171 eV Total energy + Delta-G solvation = -5798.891425 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 19.17 seconds Orbital eigenvalues (eV) -42.83910 -42.79225 -42.32307 -42.09428 -41.74434 -39.84307 -38.75867 -37.29912 -36.02733 -35.35298 -32.44950 -32.19340 -31.87569 -31.36892 -30.65880 -24.52807 -23.78194 -23.36541 -22.88025 -20.22856 -19.27741 -18.46474 -17.66386 -16.79653 -16.30235 -16.06251 -15.39892 -14.73524 -14.45580 -14.32908 -14.18211 -13.99305 -13.92527 -13.77409 -13.61263 -13.44909 -13.25246 -13.02779 -12.87565 -12.79535 -12.75966 -12.56994 -12.48873 -12.34422 -12.11753 -11.93175 -11.77933 -11.72075 -11.70741 -11.52700 -11.47560 -11.29305 -11.01330 -10.88865 -10.72813 -10.68119 -10.61719 -10.49840 -10.20794 -9.99059 -9.70699 -9.40701 -8.66989 -7.72601 -7.54975 -7.22231 -3.50580 -3.19921 -1.87867 0.06797 0.52762 0.70458 2.68082 3.18998 3.86890 3.98256 4.07836 4.30242 4.50172 4.55543 4.71396 4.89448 4.95066 5.09201 5.21094 5.25048 5.39822 5.42940 5.47680 5.60955 5.62906 5.69222 5.88918 5.92691 6.01223 6.13275 6.14919 6.30478 6.34436 6.39311 6.67185 6.81310 7.06978 10.49957 10.74435 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.013179 B = 0.005126 C = 0.004781 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2124.130761 B = 5461.543407 C = 5855.449069 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.690 6.690 2 C 0.504 3.496 3 O -0.661 6.661 4 C 0.079 3.921 5 H 0.075 0.925 6 C -0.116 4.116 7 C -0.117 4.117 8 C -0.134 4.134 9 C 0.115 3.885 10 N -0.967 5.967 11 S 2.687 3.313 12 O -0.889 6.889 13 O -0.964 6.964 14 C -0.613 4.613 15 C -0.018 4.018 16 C -0.107 4.107 17 C -0.063 4.063 18 C 0.337 3.663 19 F -0.035 7.035 20 F -0.275 7.275 21 F -0.133 7.133 22 F -0.216 7.216 23 F -0.125 7.125 24 C 0.040 3.960 25 H 0.068 0.932 26 H 0.070 0.930 27 H 0.061 0.939 28 H 0.059 0.941 29 H 0.071 0.929 30 H 0.064 0.936 31 H 0.075 0.925 32 H 0.083 0.917 33 H 0.164 0.836 34 H 0.174 0.826 35 H 0.179 0.821 36 H 0.217 0.783 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.858 -16.937 -3.237 17.264 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 -0.608 6.608 2 C 0.337 3.663 3 O -0.573 6.573 4 C -0.028 4.028 5 H 0.093 0.907 6 C -0.155 4.155 7 C -0.154 4.154 8 C -0.173 4.173 9 C -0.011 4.011 10 N -0.808 5.808 11 S 2.771 3.229 12 O -0.879 6.879 13 O -0.954 6.954 14 C -0.693 4.693 15 C -0.037 4.037 16 C -0.125 4.125 17 C -0.081 4.081 18 C 0.329 3.671 19 F -0.035 7.035 20 F -0.272 7.272 21 F -0.130 7.130 22 F -0.214 7.214 23 F -0.124 7.124 24 C 0.022 3.978 25 H 0.087 0.913 26 H 0.089 0.911 27 H 0.080 0.920 28 H 0.078 0.922 29 H 0.089 0.911 30 H 0.083 0.917 31 H 0.093 0.907 32 H 0.101 0.899 33 H 0.182 0.818 34 H 0.192 0.808 35 H 0.196 0.804 36 H 0.233 0.767 Dipole moment (debyes) X Y Z Total from point charges -0.836 -16.080 -3.958 16.581 hybrid contribution -1.246 0.136 1.202 1.736 sum -2.082 -15.944 -2.757 16.314 Atomic orbital electron populations 1.90463 1.17192 1.89505 1.63671 1.17877 0.86455 0.85375 0.76593 1.90670 1.73667 1.32706 1.60207 1.23072 1.01364 0.95292 0.83107 0.90669 1.21692 1.01515 0.94703 0.97595 1.21501 1.00187 0.96434 0.97321 1.21923 1.01509 0.98432 0.95418 1.21491 1.00519 0.81226 0.97820 1.57616 1.61033 1.22249 1.39935 1.02741 0.72637 0.74701 0.72779 1.93777 1.83711 1.26094 1.84343 1.93569 1.83472 1.76033 1.42324 1.32070 1.24980 0.98431 1.13823 1.21432 0.96377 0.94812 0.91062 1.21374 0.91958 0.98454 1.00719 1.21957 1.04225 0.86262 0.95655 1.26706 0.73316 0.66231 1.00830 1.99964 1.86675 1.17597 1.99243 1.99922 1.60743 1.66825 1.99687 1.99931 1.81122 1.95466 1.36494 1.99915 1.86076 1.38836 1.96613 1.99952 1.55680 1.92140 1.64591 1.21950 0.84508 1.06093 0.85247 0.91339 0.91145 0.92027 0.92246 0.91090 0.91695 0.90714 0.89874 0.81813 0.80830 0.80428 0.76671 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 405. 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 -0.69 -19.73 11.48 -27.82 -0.32 -20.05 16 2 C 0.50 14.27 4.19 36.01 0.15 14.42 16 3 O -0.66 -22.08 17.88 -25.61 -0.46 -22.54 16 4 C 0.08 1.67 3.33 -68.75 -0.23 1.44 16 5 H 0.08 1.57 8.12 -51.93 -0.42 1.15 16 6 C -0.12 -2.02 5.33 -26.62 -0.14 -2.17 16 7 C -0.12 -1.46 5.88 -26.69 -0.16 -1.62 16 8 C -0.13 -1.40 6.08 -26.61 -0.16 -1.56 16 9 C 0.12 1.41 6.36 -3.69 -0.02 1.38 16 10 N -0.97 -16.93 3.30 -107.67 -0.36 -17.28 16 11 S 2.69 51.16 5.04 -107.50 -0.54 50.62 16 12 O -0.89 -22.30 12.61 -69.50 -0.88 -23.18 16 13 O -0.96 -17.12 16.61 -57.17 -0.95 -18.07 16 14 C -0.61 -9.95 5.65 -39.58 -0.22 -10.17 16 15 C -0.02 -0.20 9.57 -39.58 -0.38 -0.57 16 16 C -0.11 -0.92 10.05 -39.58 -0.40 -1.32 16 17 C -0.06 -0.77 8.62 -39.59 -0.34 -1.12 16 18 C 0.34 5.97 4.82 -39.58 -0.19 5.78 16 19 F -0.03 -0.81 16.66 2.25 0.04 -0.77 16 20 F -0.27 -5.78 15.32 2.25 0.03 -5.75 16 21 F -0.13 -3.31 15.30 2.25 0.03 -3.27 16 22 F -0.22 -4.62 15.31 2.25 0.03 -4.59 16 23 F -0.12 -2.84 15.32 2.25 0.03 -2.80 16 24 C 0.04 0.77 6.42 -39.58 -0.25 0.52 16 25 H 0.07 1.21 8.14 -51.93 -0.42 0.79 16 26 H 0.07 1.30 8.01 -51.93 -0.42 0.88 16 27 H 0.06 0.73 8.14 -51.93 -0.42 0.31 16 28 H 0.06 0.65 8.14 -51.93 -0.42 0.23 16 29 H 0.07 0.55 8.14 -51.93 -0.42 0.12 16 30 H 0.06 0.65 8.14 -51.93 -0.42 0.23 16 31 H 0.07 0.84 8.14 -51.93 -0.42 0.41 16 32 H 0.08 0.82 7.20 -51.93 -0.37 0.44 16 33 H 0.16 1.15 8.05 -52.49 -0.42 0.72 16 34 H 0.17 0.62 8.06 -52.49 -0.42 0.20 16 35 H 0.18 1.87 7.40 -52.49 -0.39 1.48 16 36 H 0.22 5.07 5.05 -52.49 -0.26 4.81 16 LS Contribution 321.87 15.07 4.85 4.85 Total: -1.00 -39.97 321.87 -6.07 -46.04 By element: Atomic # 1 Polarization: 17.03 SS G_CDS: -5.25 Total: 11.78 kcal Atomic # 6 Polarization: 7.37 SS G_CDS: -2.35 Total: 5.02 kcal Atomic # 7 Polarization: -16.93 SS G_CDS: -0.36 Total: -17.28 kcal Atomic # 8 Polarization: -81.23 SS G_CDS: -2.60 Total: -83.84 kcal Atomic # 9 Polarization: -17.36 SS G_CDS: 0.18 Total: -17.18 kcal Atomic # 16 Polarization: 51.16 SS G_CDS: -0.54 Total: 50.62 kcal Total LS contribution 4.85 Total: 4.85 kcal Total: -39.97 -6.07 -46.04 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. REAL300007686191.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 266.121 kcal (2) G-P(sol) polarization free energy of solvation -39.968 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 226.153 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.070 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.038 kcal (6) G-S(sol) free energy of system = (1) + (5) 220.083 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 19.17 seconds