Wall clock time and date at job start Wed Jan 15 2020 11:34:47 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 1.53006 * 1 3 3 C 1.52997 * 109.47164 * 2 1 4 4 C 1.52999 * 109.46623 * 119.99900 * 2 1 3 5 5 C 1.53009 * 109.46984 * 174.99905 * 4 2 1 6 6 H 1.09003 * 109.46772 * 54.99753 * 5 4 2 7 7 N 1.46496 * 109.46972 * 295.00263 * 5 4 2 8 8 S 1.65602 * 120.00206 * 144.99582 * 7 5 4 9 9 O 1.42101 * 106.40393 * 178.53782 * 8 7 5 10 10 O 1.42094 * 106.40233 * 311.46334 * 8 7 5 11 11 C 1.76203 * 107.21362 * 64.99791 * 8 7 5 12 12 C 1.38236 * 120.00080 * 270.27425 * 11 8 7 13 13 C 1.38240 * 119.99831 * 180.02562 * 12 11 8 14 14 C 1.38232 * 119.99905 * 359.97438 * 13 12 11 15 Xx 1.81008 * 119.99845 * 179.97438 * 14 13 12 16 15 F 9.99950 * 164.15094 * 0.58339 * 4 1 2 17 16 F 1.60997 * 89.99777 * 135.00139 * 15 14 13 18 17 F 1.61001 * 89.99735 * 315.00180 * 15 14 13 19 18 F 1.61003 * 89.99906 * 224.99865 * 15 14 13 20 19 F 1.60999 * 89.99743 * 45.00208 * 15 14 13 21 20 C 1.38236 * 120.00558 * 359.95795 * 14 13 12 22 21 C 1.38240 * 119.99649 * 359.85596 * 21 14 13 23 22 C 1.50699 * 109.47216 * 175.00343 * 5 4 2 24 23 O 1.21915 * 120.00397 * 90.00121 * 23 5 4 25 24 O 1.21921 * 119.99524 * 269.99805 * 23 5 4 26 25 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 27 26 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 28 27 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 29 28 H 1.09000 * 109.47050 * 239.99996 * 2 1 3 30 29 H 1.09000 * 109.47140 * 60.00051 * 3 2 1 31 30 H 1.09001 * 109.47230 * 179.97438 * 3 2 1 32 31 H 1.09001 * 109.47375 * 300.00034 * 3 2 1 33 32 H 1.08997 * 109.47756 * 294.99575 * 4 2 1 34 33 H 1.09001 * 109.47317 * 55.00458 * 4 2 1 35 34 H 0.97008 * 120.00397 * 325.00111 * 7 5 4 36 35 H 1.07992 * 119.99860 * 359.97438 * 12 11 8 37 36 H 1.07996 * 119.99939 * 179.97438 * 13 12 11 38 37 H 1.07994 * 120.00434 * 180.02562 * 21 14 13 39 38 H 1.08001 * 119.99791 * 179.97438 * 22 21 14 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 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 6 2.0399 -0.7212 1.2493 5 6 3.5648 -0.8311 1.1881 6 1 3.9954 0.1611 1.0528 7 7 3.9479 -1.6872 0.0627 8 16 5.3253 -1.3590 -0.7960 9 8 5.4345 -2.3752 -1.7833 10 8 5.2830 0.0265 -1.1082 11 6 6.6878 -1.5808 0.2991 12 6 7.1461 -0.5189 1.0561 13 6 8.2154 -0.6928 1.9149 14 6 8.8260 -1.9288 2.0169 15 9 11.4706 -2.3593 4.1422 16 9 9.5810 -3.5345 3.6660 17 9 10.8719 -0.7781 2.6154 18 9 11.0162 -2.9636 1.9932 19 9 9.4367 -1.3491 4.2882 20 6 8.3668 -2.9911 1.2609 21 6 7.2951 -2.8182 0.4050 22 6 4.0773 -1.4304 2.4723 23 8 4.1983 -2.6391 2.5754 24 8 4.3709 -0.7063 3.4083 25 1 -0.3633 0.5139 -0.8900 26 1 -0.3633 -1.0276 0.0005 27 1 -0.3633 0.5138 0.8900 28 1 1.8934 -0.5138 -0.8900 29 1 1.6767 1.9563 0.8900 30 1 3.1301 1.4425 0.0005 31 1 1.6767 1.9563 -0.8900 32 1 1.7517 -0.1583 2.1370 33 1 1.6053 -1.7198 1.2952 34 1 3.3947 -2.4464 -0.1796 35 1 6.6693 0.4468 0.9761 36 1 8.5737 0.1369 2.5060 37 1 8.8436 -3.9568 1.3409 38 1 6.9366 -3.6481 -0.1860 RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300010783233.mol2 39 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 11:34:47 Heat of formation + Delta-G solvation = 185.413408 kcal Electronic energy + Delta-G solvation = -34981.174448 eV Core-core repulsion = 29153.468155 eV Total energy + Delta-G solvation = -5827.706292 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 37.80 seconds Orbital eigenvalues (eV) -42.88918 -42.70365 -42.68226 -42.54338 -42.22064 -40.06223 -38.34005 -37.28185 -36.12268 -35.93629 -33.66021 -32.44032 -32.08550 -31.76749 -28.44448 -26.95642 -23.83190 -23.58476 -23.37881 -19.80508 -19.68601 -18.50020 -18.38945 -17.49849 -16.48209 -15.69912 -15.54596 -15.32431 -14.87871 -14.67628 -14.65397 -14.43064 -14.23504 -13.77087 -13.62247 -13.25075 -13.24208 -13.05950 -12.98055 -12.80146 -12.74735 -12.62809 -12.58762 -12.55619 -12.40787 -12.29965 -12.26632 -12.22707 -12.20050 -12.08251 -12.04578 -11.93387 -11.45329 -11.43089 -11.27329 -10.88582 -10.53798 -10.53000 -10.37207 -10.22252 -10.19248 -9.93873 -9.90082 -9.86041 -7.94350 -7.81492 -7.17282 -3.78154 -3.28446 -2.30977 -0.23423 0.36782 0.38463 2.46192 2.98382 3.59354 3.64508 3.77190 3.93893 4.36725 4.64009 4.75727 4.78385 4.87263 5.12941 5.13367 5.15057 5.17433 5.37503 5.39684 5.68305 5.70455 5.75801 5.82652 5.89473 6.01126 6.06250 6.13068 6.14254 6.36382 6.42849 6.50481 6.65332 6.72053 7.29982 10.22253 10.58661 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.016337 B = 0.003561 C = 0.003313 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1713.437179 B = 7861.820841 C = 8450.354573 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.146 4.146 2 C -0.099 4.099 3 C -0.152 4.152 4 C -0.098 4.098 5 C 0.070 3.930 6 H 0.089 0.911 7 N -1.075 6.075 8 S 2.700 3.300 9 O -0.956 6.956 10 O -0.945 6.945 11 C -0.666 4.666 12 C 0.050 3.950 13 C -0.124 4.124 14 C 0.416 3.584 15 F -0.150 7.150 16 F -0.154 7.154 17 F -0.177 7.177 18 F -0.182 7.182 19 F -0.141 7.141 20 C -0.130 4.130 21 C 0.049 3.951 22 C 0.478 3.522 23 O -0.679 6.679 24 O -0.687 6.687 25 H 0.050 0.950 26 H 0.052 0.948 27 H 0.053 0.947 28 H 0.068 0.932 29 H 0.053 0.947 30 H 0.065 0.935 31 H 0.049 0.951 32 H 0.076 0.924 33 H 0.068 0.932 34 H 0.420 0.580 35 H 0.190 0.810 36 H 0.187 0.813 37 H 0.187 0.813 38 H 0.190 0.810 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.791 2.258 -10.959 11.332 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 -0.203 4.203 2 C -0.118 4.118 3 C -0.210 4.210 4 C -0.138 4.138 5 C -0.038 4.038 6 H 0.106 0.894 7 N -0.838 5.838 8 S 2.783 3.217 9 O -0.946 6.946 10 O -0.935 6.935 11 C -0.747 4.747 12 C 0.032 3.968 13 C -0.142 4.142 14 C 0.410 3.590 15 F -0.150 7.150 16 F -0.152 7.152 17 F -0.175 7.175 18 F -0.180 7.180 19 F -0.140 7.140 20 C -0.148 4.148 21 C 0.031 3.969 22 C 0.311 3.689 23 O -0.594 6.594 24 O -0.602 6.602 25 H 0.069 0.931 26 H 0.071 0.929 27 H 0.072 0.928 28 H 0.087 0.913 29 H 0.072 0.928 30 H 0.084 0.916 31 H 0.068 0.932 32 H 0.095 0.905 33 H 0.087 0.913 34 H 0.255 0.745 35 H 0.207 0.793 36 H 0.204 0.796 37 H 0.204 0.796 38 H 0.207 0.793 Dipole moment (debyes) X Y Z Total from point charges -1.463 2.502 -11.379 11.743 hybrid contribution 1.095 -0.604 1.459 1.922 sum -0.368 1.898 -9.920 10.107 Atomic orbital electron populations 1.21839 0.95660 1.01438 1.01357 1.21168 0.95158 0.96669 0.98795 1.21928 1.02173 0.95736 1.01115 1.21592 0.93402 1.00953 0.97844 1.22758 0.97765 0.93466 0.89830 0.89355 1.55014 1.38824 1.42322 1.47634 1.01983 0.72697 0.74219 0.72791 1.93594 1.86215 1.59232 1.55546 1.93612 1.86006 1.32124 1.81769 1.31963 1.22697 1.00261 1.19753 1.21186 0.88530 1.00007 0.87106 1.21840 0.94828 0.96655 1.00839 1.27222 0.61482 0.94639 0.75684 1.99999 1.98044 1.20533 1.96419 1.99922 1.95435 1.23548 1.96310 1.99919 1.97417 1.21263 1.98937 1.99919 1.96739 1.47170 1.74137 1.99923 1.86162 1.38546 1.89345 1.21842 0.97041 1.01126 0.94800 1.21111 0.87637 0.96725 0.91447 1.18566 0.78386 0.86838 0.85143 1.90656 1.63996 1.18992 1.85754 1.90716 1.60862 1.66628 1.42021 0.93091 0.92879 0.92779 0.91311 0.92786 0.91582 0.93201 0.90524 0.91337 0.74456 0.79332 0.79589 0.79607 0.79280 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 723. 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 -0.15 -1.63 9.19 37.16 0.34 -1.29 16 2 C -0.10 -1.32 2.86 -90.62 -0.26 -1.58 16 3 C -0.15 -1.99 8.95 37.16 0.33 -1.66 16 4 C -0.10 -1.63 4.26 -26.73 -0.11 -1.74 16 5 C 0.07 1.33 2.63 -69.08 -0.18 1.15 16 6 H 0.09 1.58 5.70 -51.93 -0.30 1.29 16 7 N -1.07 -16.81 4.51 -5.88 -0.03 -16.84 16 8 S 2.70 38.16 5.72 -107.50 -0.61 37.54 16 9 O -0.96 -13.97 17.28 -57.17 -0.99 -14.96 16 10 O -0.95 -14.19 16.63 -57.17 -0.95 -15.14 16 11 C -0.67 -9.25 5.94 -39.58 -0.24 -9.49 16 12 C 0.05 0.68 9.52 -39.58 -0.38 0.30 16 13 C -0.12 -1.74 8.62 -39.58 -0.34 -2.09 16 14 C 0.42 6.52 4.82 -39.58 -0.19 6.33 16 15 F -0.15 -3.37 16.66 2.25 0.04 -3.34 16 16 F -0.15 -3.17 15.31 2.25 0.03 -3.14 16 17 F -0.18 -3.39 15.32 2.25 0.03 -3.35 16 18 F -0.18 -3.43 15.32 2.25 0.03 -3.39 16 19 F -0.14 -2.99 15.31 2.25 0.03 -2.95 16 20 C -0.13 -1.70 8.62 -39.58 -0.34 -2.05 16 21 C 0.05 0.61 9.52 -39.58 -0.38 0.23 16 22 C 0.48 12.38 7.23 36.01 0.26 12.64 16 23 O -0.68 -19.41 17.59 -20.22 -0.36 -19.76 16 24 O -0.69 -20.51 18.00 -20.23 -0.36 -20.88 16 25 H 0.05 0.50 8.14 -51.93 -0.42 0.08 16 26 H 0.05 0.57 8.14 -51.93 -0.42 0.14 16 27 H 0.05 0.60 8.14 -51.93 -0.42 0.17 16 28 H 0.07 0.88 7.62 -51.93 -0.40 0.48 16 29 H 0.05 0.68 8.14 -51.93 -0.42 0.26 16 30 H 0.07 0.93 6.46 -51.93 -0.34 0.60 16 31 H 0.05 0.57 8.14 -51.93 -0.42 0.14 16 32 H 0.08 1.34 8.14 -51.93 -0.42 0.92 16 33 H 0.07 1.12 8.14 -51.93 -0.42 0.70 16 34 H 0.42 5.80 8.84 -34.47 -0.30 5.50 16 35 H 0.19 2.13 7.62 -52.49 -0.40 1.73 16 36 H 0.19 2.31 7.40 -52.49 -0.39 1.92 16 37 H 0.19 2.03 7.40 -52.49 -0.39 1.65 16 38 H 0.19 1.73 7.62 -52.49 -0.40 1.33 16 LS Contribution 355.46 15.07 5.36 5.36 Total: -1.00 -38.07 355.46 -5.12 -43.18 By element: Atomic # 1 Polarization: 22.78 SS G_CDS: -5.87 Total: 16.91 kcal Atomic # 6 Polarization: 2.24 SS G_CDS: -1.48 Total: 0.76 kcal Atomic # 7 Polarization: -16.81 SS G_CDS: -0.03 Total: -16.84 kcal Atomic # 8 Polarization: -68.08 SS G_CDS: -2.66 Total: -70.74 kcal Atomic # 9 Polarization: -16.35 SS G_CDS: 0.18 Total: -16.17 kcal Atomic # 16 Polarization: 38.16 SS G_CDS: -0.61 Total: 37.54 kcal Total LS contribution 5.36 Total: 5.36 kcal Total: -38.07 -5.12 -43.18 kcal The number of atoms in the molecule is 38 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. REAL300010783233.mol2 39 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 228.598 kcal (2) G-P(sol) polarization free energy of solvation -38.066 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 190.532 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.118 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.184 kcal (6) G-S(sol) free energy of system = (1) + (5) 185.413 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 37.80 seconds