Wall clock time and date at job start Mon Jan 13 2020 20:30:28 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 H 1.09005 * 110.43201 * 270.70229 * 4 2 1 6 6 C 1.54886 * 110.48889 * 33.23681 * 4 2 1 7 7 C 1.54888 * 102.75186 * 156.62097 * 6 4 2 8 8 C 1.54264 * 104.19622 * 322.06534 * 7 6 4 9 9 C 1.54079 * 106.62235 * 23.71295 * 8 7 6 10 10 H 1.09001 * 110.03317 * 119.28719 * 9 8 7 11 11 N 1.46497 * 110.03402 * 240.66722 * 9 8 7 12 12 S 1.65599 * 120.00176 * 263.54675 * 11 9 8 13 13 O 1.42102 * 106.40137 * 178.54238 * 12 11 9 14 14 O 1.42097 * 106.40699 * 311.46077 * 12 11 9 15 15 C 1.76202 * 107.21863 * 65.00272 * 12 11 9 16 16 C 1.38234 * 119.99951 * 270.27673 * 15 12 11 17 17 C 1.38227 * 120.00388 * 179.97438 * 16 15 12 18 18 C 1.38236 * 119.99652 * 359.96971 * 17 16 15 19 Xx 1.81007 * 119.99898 * 179.97438 * 18 17 16 20 19 F 9.99751 * 142.74225 * 291.17283 * 4 1 2 21 20 F 1.61003 * 89.99912 * 135.00332 * 19 18 17 22 21 F 1.61003 * 90.00087 * 315.00332 * 19 18 17 23 22 F 1.61002 * 90.00079 * 225.00350 * 19 18 17 24 23 F 1.61002 * 89.99921 * 45.00350 * 19 18 17 25 24 C 1.38234 * 120.00348 * 359.96242 * 18 17 16 26 25 C 1.38234 * 119.99748 * 359.85742 * 25 18 17 27 26 H 1.08993 * 110.76048 * 274.94441 * 6 4 2 28 27 H 1.09006 * 110.75398 * 38.30826 * 6 4 2 29 28 H 1.09002 * 110.48319 * 80.74165 * 7 6 4 30 29 H 1.08997 * 110.48953 * 203.37987 * 7 6 4 31 30 H 1.08995 * 110.03151 * 142.89616 * 8 7 6 32 31 H 1.09006 * 110.02884 * 264.31889 * 8 7 6 33 32 H 0.96999 * 119.99758 * 83.55049 * 11 9 8 34 33 H 1.08000 * 119.99833 * 359.97021 * 16 15 12 35 34 H 1.07997 * 120.00760 * 179.97438 * 17 16 15 36 35 H 1.08002 * 120.00325 * 180.02562 * 25 18 17 37 36 H 1.07995 * 120.00275 * 180.02562 * 26 25 18 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 1 2.1523 -1.6359 1.0291 6 6 1.1930 -2.3850 -0.7840 7 6 2.3066 -3.3821 -1.1902 8 6 3.5165 -2.4839 -1.5206 9 6 3.3059 -1.1623 -0.7569 10 1 4.1255 -1.0010 -0.0567 11 7 3.2254 -0.0447 -1.7007 12 16 4.5712 0.8641 -2.0245 13 8 4.1796 1.8316 -2.9889 14 8 5.1372 1.2056 -0.7667 15 6 5.7340 -0.1919 -2.8231 16 6 6.6450 -0.9103 -2.0715 17 6 7.5568 -1.7392 -2.6978 18 6 7.5573 -1.8501 -4.0757 19 9 9.8155 -3.8982 -5.6257 20 9 7.5809 -3.5108 -5.8392 21 9 9.9226 -2.3589 -3.9527 22 9 9.0561 -1.7819 -5.9777 23 9 8.4474 -4.0878 -3.8142 24 6 6.6454 -1.1327 -4.8272 25 6 5.7311 -0.3067 -4.2006 26 1 0.4532 -2.8704 -0.1477 27 1 0.7210 -1.9527 -1.6663 28 1 2.5420 -4.0495 -0.3612 29 1 2.0050 -3.9540 -2.0677 30 1 4.4380 -2.9621 -1.1888 31 1 3.5590 -2.2944 -2.5932 32 1 2.3837 0.1629 -2.1358 33 1 6.6443 -0.8240 -0.9950 34 1 8.2688 -2.3002 -2.1108 35 1 6.6455 -1.2197 -5.9037 36 1 5.0184 0.2534 -4.7876 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 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 REAL300008281756.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 20:30:28 Heat of formation + Delta-G solvation = 203.752646 kcal Electronic energy + Delta-G solvation = -34206.287094 eV Core-core repulsion = 28406.687529 eV Total energy + Delta-G solvation = -5799.599565 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 39.33 seconds Orbital eigenvalues (eV) -43.22328 -43.10116 -42.99006 -42.92712 -42.67195 -40.53459 -38.86650 -37.20699 -36.04369 -35.78952 -33.19824 -32.53496 -32.19812 -31.96919 -28.41087 -26.92095 -24.13234 -23.78824 -21.02928 -20.25373 -19.89635 -18.66090 -17.76653 -17.46209 -16.77323 -16.01212 -15.61298 -15.50592 -15.09870 -14.91173 -14.74692 -14.65822 -14.17438 -14.00492 -13.65606 -13.62136 -13.43400 -13.36246 -13.16864 -13.02962 -12.99582 -12.93485 -12.84588 -12.66666 -12.61598 -12.50099 -12.45899 -12.43768 -12.01901 -11.96868 -11.81309 -11.52703 -11.31419 -11.19981 -10.85739 -10.75638 -10.74508 -10.59227 -10.42732 -10.31062 -10.24677 -10.17925 -9.11988 -7.66973 -7.54148 -7.08487 -4.16376 -3.66445 -2.74796 -0.67352 -0.11243 0.27529 2.02462 3.11136 3.12968 3.34405 3.56226 3.74754 3.95007 4.39147 4.41590 4.55550 4.71965 4.76025 4.80918 4.92412 5.02570 5.10302 5.26169 5.38656 5.53004 5.77991 5.84383 5.99885 6.05121 6.07554 6.11187 6.31527 6.62653 6.72664 6.84064 7.02284 7.39342 10.48402 10.87810 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.016484 B = 0.003493 C = 0.003163 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1698.186053 B = 8012.980145 C = 8849.418446 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.696 6.696 2 C 0.499 3.501 3 O -0.685 6.685 4 C -0.165 4.165 5 H 0.079 0.921 6 C -0.097 4.097 7 C -0.124 4.124 8 C -0.149 4.149 9 C 0.164 3.836 10 H 0.087 0.913 11 N -1.062 6.062 12 S 2.697 3.303 13 O -0.948 6.948 14 O -0.930 6.930 15 C -0.672 4.672 16 C 0.036 3.964 17 C -0.130 4.130 18 C 0.416 3.584 19 F -0.133 7.133 20 F -0.169 7.169 21 F -0.169 7.169 22 F -0.170 7.170 23 F -0.168 7.168 24 C -0.131 4.131 25 C 0.037 3.963 26 H 0.063 0.937 27 H 0.065 0.935 28 H 0.063 0.937 29 H 0.060 0.940 30 H 0.065 0.935 31 H 0.067 0.933 32 H 0.426 0.574 33 H 0.195 0.805 34 H 0.193 0.807 35 H 0.192 0.808 36 H 0.195 0.805 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.137 -5.974 -6.766 14.336 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 -0.612 6.612 2 C 0.334 3.666 3 O -0.601 6.601 4 C -0.188 4.188 5 H 0.098 0.902 6 C -0.134 4.134 7 C -0.162 4.162 8 C -0.188 4.188 9 C 0.056 3.944 10 H 0.105 0.895 11 N -0.825 5.825 12 S 2.777 3.223 13 O -0.938 6.938 14 O -0.920 6.920 15 C -0.750 4.750 16 C 0.017 3.983 17 C -0.148 4.148 18 C 0.410 3.590 19 F -0.132 7.132 20 F -0.167 7.167 21 F -0.168 7.168 22 F -0.169 7.169 23 F -0.166 7.166 24 C -0.149 4.149 25 C 0.019 3.981 26 H 0.082 0.918 27 H 0.084 0.916 28 H 0.081 0.919 29 H 0.079 0.921 30 H 0.084 0.916 31 H 0.086 0.914 32 H 0.265 0.735 33 H 0.211 0.789 34 H 0.210 0.790 35 H 0.209 0.791 36 H 0.211 0.789 Dipole moment (debyes) X Y Z Total from point charges 11.262 -4.789 -6.509 13.861 hybrid contribution 1.167 -1.948 -1.112 2.528 sum 12.429 -6.736 -7.621 16.061 Atomic orbital electron populations 1.90657 1.17968 1.90264 1.62350 1.17954 0.86118 0.85823 0.76736 1.90640 1.73901 1.33879 1.61679 1.23443 0.94516 1.02556 0.98263 0.90230 1.22219 0.96334 0.94856 1.00019 1.22378 0.95601 0.97608 1.00599 1.22919 0.98932 0.96406 1.00583 1.21259 1.00339 0.83445 0.89371 0.89527 1.55024 1.24529 1.47508 1.55480 1.02380 0.72978 0.72923 0.73991 1.93592 1.81660 1.55629 1.62909 1.93615 1.78763 1.80057 1.39544 1.32612 1.18372 1.18440 1.05561 1.21369 0.87479 0.87676 1.01737 1.22087 1.02243 1.01280 0.89221 1.27218 0.71813 0.77562 0.82387 2.00000 1.68620 1.44711 1.99917 1.99922 1.42539 1.77267 1.97019 1.99921 1.72468 1.51867 1.92524 1.99921 1.89895 1.32664 1.94374 1.99922 1.67330 1.62321 1.87048 1.22093 0.91887 0.95100 1.05851 1.21325 0.93317 0.91163 0.92269 0.91776 0.91604 0.91864 0.92122 0.91627 0.91379 0.73542 0.78852 0.79036 0.79072 0.78856 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 794. 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 -0.70 -22.41 17.38 -20.23 -0.35 -22.76 16 2 C 0.50 14.08 6.43 36.00 0.23 14.31 16 3 O -0.69 -20.92 15.81 -20.23 -0.32 -21.24 16 4 C -0.17 -3.37 3.33 -90.12 -0.30 -3.67 16 5 H 0.08 1.56 8.14 -51.93 -0.42 1.13 16 6 C -0.10 -1.68 5.87 -24.74 -0.15 -1.83 16 7 C -0.12 -1.56 6.83 -25.07 -0.17 -1.73 16 8 C -0.15 -1.70 6.60 -25.51 -0.17 -1.86 16 9 C 0.16 2.55 3.29 -66.71 -0.22 2.33 16 10 H 0.09 1.22 7.54 -51.93 -0.39 0.83 16 11 N -1.06 -17.21 3.55 -3.85 -0.01 -17.22 16 12 S 2.70 37.89 5.72 -107.50 -0.61 37.27 16 13 O -0.95 -15.24 17.28 -57.17 -0.99 -16.23 16 14 O -0.93 -15.82 16.65 -57.17 -0.95 -16.77 16 15 C -0.67 -5.73 5.95 -39.58 -0.24 -5.96 16 16 C 0.04 0.24 9.52 -39.59 -0.38 -0.14 16 17 C -0.13 -0.91 8.62 -39.59 -0.34 -1.25 16 18 C 0.42 3.84 4.82 -39.58 -0.19 3.65 16 19 F -0.13 -2.42 16.66 2.25 0.04 -2.39 16 20 F -0.17 -2.52 15.31 2.25 0.03 -2.48 16 21 F -0.17 -2.52 15.31 2.25 0.03 -2.48 16 22 F -0.17 -2.53 15.31 2.25 0.03 -2.49 16 23 F -0.17 -2.49 15.31 2.25 0.03 -2.46 16 24 C -0.13 -0.91 8.62 -39.58 -0.34 -1.25 16 25 C 0.04 0.25 9.52 -39.58 -0.38 -0.13 16 26 H 0.06 1.13 8.14 -51.93 -0.42 0.70 16 27 H 0.07 1.22 8.05 -51.93 -0.42 0.81 16 28 H 0.06 0.72 8.14 -51.93 -0.42 0.30 16 29 H 0.06 0.68 8.14 -51.93 -0.42 0.26 16 30 H 0.07 0.57 8.14 -51.93 -0.42 0.15 16 31 H 0.07 0.67 7.92 -51.93 -0.41 0.26 16 32 H 0.43 7.56 7.73 -34.47 -0.27 7.29 16 33 H 0.19 0.94 7.62 -52.49 -0.40 0.54 16 34 H 0.19 1.05 7.40 -52.49 -0.39 0.66 16 35 H 0.19 1.04 7.40 -52.49 -0.39 0.65 16 36 H 0.19 0.84 7.62 -52.49 -0.40 0.44 16 LS Contribution 335.70 15.07 5.06 5.06 Total: -1.00 -41.89 335.70 -5.82 -47.71 By element: Atomic # 1 Polarization: 19.20 SS G_CDS: -5.18 Total: 14.02 kcal Atomic # 6 Polarization: 5.09 SS G_CDS: -2.63 Total: 2.46 kcal Atomic # 7 Polarization: -17.21 SS G_CDS: -0.01 Total: -17.22 kcal Atomic # 8 Polarization: -74.38 SS G_CDS: -2.61 Total: -77.00 kcal Atomic # 9 Polarization: -12.48 SS G_CDS: 0.18 Total: -12.30 kcal Atomic # 16 Polarization: 37.89 SS G_CDS: -0.61 Total: 37.27 kcal Total LS contribution 5.06 Total: 5.06 kcal Total: -41.89 -5.82 -47.71 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. REAL300008281756.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 251.464 kcal (2) G-P(sol) polarization free energy of solvation -41.893 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 209.571 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.819 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.711 kcal (6) G-S(sol) free energy of system = (1) + (5) 203.753 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 39.34 seconds