Wall clock time and date at job start Mon Jan 13 2020 22:45:39 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 1.21922 * 1 3 3 O 1.21920 * 119.99871 * 2 1 4 4 C 1.50694 * 120.00233 * 179.72193 * 2 1 3 5 5 H 1.09010 * 110.01539 * 348.93329 * 4 2 1 6 6 C 1.54265 * 110.03807 * 227.54017 * 4 2 1 7 7 C 1.54880 * 104.19768 * 217.10761 * 6 4 2 8 8 C 1.54887 * 102.75270 * 37.93978 * 7 6 4 9 9 C 1.53873 * 110.02959 * 110.31911 * 4 2 1 10 10 H 1.09005 * 110.09060 * 238.55584 * 9 4 2 11 11 N 1.46496 * 110.07140 * 0.02562 * 9 4 2 12 12 S 1.65600 * 120.00275 * 241.08865 * 11 9 4 13 13 O 1.42093 * 106.40495 * 178.53763 * 12 11 9 14 14 O 1.42102 * 106.40174 * 311.45967 * 12 11 9 15 15 C 1.76200 * 107.21455 * 64.99760 * 12 11 9 16 16 C 1.38237 * 119.99913 * 270.27294 * 15 12 11 17 17 C 1.38241 * 119.99865 * 180.02562 * 16 15 12 18 18 C 1.38233 * 120.00025 * 359.97438 * 17 16 15 19 Xx 1.81001 * 119.99933 * 179.97438 * 18 17 16 20 19 F 7.85408 * 27.63806 * 211.37056 * 2 1 3 21 20 F 1.61003 * 90.00059 * 134.99634 * 19 18 17 22 21 F 1.61003 * 89.99941 * 314.99634 * 19 18 17 23 22 F 1.61007 * 89.99710 * 224.99617 * 19 18 17 24 23 F 1.60999 * 90.00129 * 44.99784 * 19 18 17 25 24 C 1.38236 * 119.99978 * 359.95396 * 18 17 16 26 25 C 1.38234 * 120.00073 * 90.00630 * 15 12 11 27 26 H 1.09004 * 110.48516 * 335.78400 * 6 4 2 28 27 H 1.09001 * 110.48645 * 98.42376 * 6 4 2 29 28 H 1.09003 * 110.75971 * 156.25635 * 7 6 4 30 29 H 1.09007 * 110.75740 * 279.62191 * 7 6 4 31 30 H 1.08996 * 110.48768 * 80.73371 * 8 7 6 32 31 H 1.08997 * 110.48601 * 203.38222 * 8 7 6 33 32 H 0.96998 * 119.99880 * 61.08414 * 11 9 4 34 33 H 1.08001 * 120.00137 * 359.97438 * 16 15 12 35 34 H 1.07995 * 119.99961 * 179.97438 * 17 16 15 36 35 H 1.08000 * 120.00012 * 180.02562 * 25 18 17 37 36 H 1.08003 * 120.00100 * 0.19847 * 26 15 12 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 1.9727 -1.3050 0.0063 5 1 1.2888 -2.1298 0.2069 6 6 3.0843 -1.2684 1.0754 7 6 4.2594 -2.0423 0.4282 8 6 4.1843 -1.6007 -1.0545 9 6 2.6710 -1.5170 -1.3484 10 1 2.3275 -2.4450 -1.8055 11 7 2.3950 -0.3867 -2.2386 12 16 1.6019 -0.6353 -3.6709 13 8 1.4596 0.6417 -4.2776 14 8 2.2514 -1.7288 -4.3047 15 6 -0.0258 -1.1835 -3.2775 16 6 -0.2838 -2.5336 -3.1306 17 6 -1.5609 -2.9637 -2.8224 18 6 -2.5799 -2.0437 -2.6607 19 9 -5.7387 -3.1108 -1.8966 20 9 -4.3713 -1.4540 -1.1404 21 9 -4.1330 -3.7598 -3.3754 22 9 -4.8564 -1.6009 -3.3602 23 9 -3.6479 -3.6128 -1.1556 24 6 -2.3215 -0.6935 -2.8062 25 6 -1.0435 -0.2631 -3.1103 26 1 3.3759 -0.2397 1.2874 27 1 2.7542 -1.7678 1.9863 28 1 5.2093 -1.7445 0.8722 29 1 4.1100 -3.1183 0.5189 30 1 4.6534 -0.6258 -1.1865 31 1 4.6569 -2.3428 -1.6980 32 1 2.6766 0.5073 -1.9889 33 1 0.5123 -3.2524 -3.2573 34 1 -1.7626 -4.0185 -2.7081 35 1 -3.1175 0.0254 -2.6794 36 1 -0.8418 0.7918 -3.2240 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 REAL300007939100.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 22:45:39 Heat of formation + Delta-G solvation = 197.208087 kcal Electronic energy + Delta-G solvation = -34817.462394 eV Core-core repulsion = 29017.579036 eV Total energy + Delta-G solvation = -5799.883358 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 12.21 seconds Orbital eigenvalues (eV) -43.14980 -43.09919 -42.53353 -42.36218 -42.17305 -39.98662 -38.88781 -37.27612 -36.01917 -35.90358 -33.14236 -32.34376 -32.01688 -31.68882 -28.34943 -26.79197 -23.66509 -23.35287 -20.96815 -20.45662 -19.74518 -18.53057 -17.74057 -17.44632 -16.38930 -15.66544 -15.52095 -15.26635 -15.12322 -14.77833 -14.39704 -14.16832 -13.92615 -13.72456 -13.62870 -13.54589 -13.26950 -13.12434 -13.02491 -12.95832 -12.91994 -12.65306 -12.57464 -12.43995 -12.26614 -12.16728 -12.09344 -12.05561 -11.94338 -11.81958 -11.68450 -11.42490 -11.12613 -11.08557 -10.84483 -10.76321 -10.65934 -10.40010 -10.16026 -10.12127 -9.86515 -9.67496 -9.11546 -7.78977 -7.67971 -7.19384 -3.84138 -3.47152 -2.17162 -0.15067 0.40555 0.45511 2.53364 3.02223 3.67601 3.69901 3.83538 4.00899 4.41805 4.66916 4.78521 4.83211 4.93227 4.97680 5.15235 5.20846 5.21962 5.32766 5.46754 5.60907 5.77176 5.89067 5.91428 5.98704 6.09875 6.12769 6.23100 6.42045 6.59500 6.77566 6.80711 7.02415 7.42528 10.37247 10.78131 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.013323 B = 0.004208 C = 0.003824 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2101.182673 B = 6652.238042 C = 7320.494630 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.694 6.694 2 C 0.508 3.492 3 O -0.691 6.691 4 C -0.184 4.184 5 H 0.067 0.933 6 C -0.106 4.106 7 C -0.122 4.122 8 C -0.125 4.125 9 C 0.167 3.833 10 H 0.080 0.920 11 N -1.083 6.083 12 S 2.696 3.304 13 O -0.950 6.950 14 O -0.952 6.952 15 C -0.666 4.666 16 C 0.029 3.971 17 C -0.134 4.134 18 C 0.420 3.580 19 F -0.028 7.028 20 F -0.200 7.200 21 F -0.249 7.249 22 F -0.133 7.133 23 F -0.176 7.176 24 C -0.120 4.120 25 C 0.067 3.933 26 H 0.078 0.922 27 H 0.053 0.947 28 H 0.064 0.936 29 H 0.062 0.938 30 H 0.077 0.923 31 H 0.068 0.932 32 H 0.436 0.564 33 H 0.185 0.815 34 H 0.184 0.816 35 H 0.184 0.816 36 H 0.189 0.811 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.750 -6.155 -6.992 10.042 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 -0.610 6.610 2 C 0.342 3.658 3 O -0.607 6.607 4 C -0.206 4.206 5 H 0.086 0.914 6 C -0.144 4.144 7 C -0.161 4.161 8 C -0.165 4.165 9 C 0.060 3.940 10 H 0.098 0.902 11 N -0.849 5.849 12 S 2.780 3.220 13 O -0.940 6.940 14 O -0.942 6.942 15 C -0.747 4.747 16 C 0.010 3.990 17 C -0.152 4.152 18 C 0.412 3.588 19 F -0.028 7.028 20 F -0.198 7.198 21 F -0.246 7.246 22 F -0.132 7.132 23 F -0.175 7.175 24 C -0.138 4.138 25 C 0.048 3.952 26 H 0.097 0.903 27 H 0.072 0.928 28 H 0.082 0.918 29 H 0.081 0.919 30 H 0.096 0.904 31 H 0.087 0.913 32 H 0.277 0.723 33 H 0.202 0.798 34 H 0.202 0.798 35 H 0.201 0.799 36 H 0.206 0.794 Dipole moment (debyes) X Y Z Total from point charges 3.779 -5.847 -7.877 10.512 hybrid contribution -1.778 -0.680 1.210 2.255 sum 2.001 -6.527 -6.667 9.542 Atomic orbital electron populations 1.90652 1.17816 1.90385 1.62160 1.17866 0.86024 0.85794 0.76071 1.90589 1.73903 1.34006 1.62242 1.23540 0.98537 1.04972 0.93591 0.91436 1.22217 0.94089 1.01133 0.96957 1.22479 0.98871 0.99533 0.95168 1.22694 0.94995 1.02120 0.96674 1.21278 0.95795 0.86253 0.90694 0.90165 1.55498 1.71383 1.18894 1.39152 1.02092 0.72853 0.73705 0.73346 1.93606 1.86053 1.39795 1.74518 1.93606 1.71832 1.55662 1.73097 1.31881 1.26588 1.01816 1.14429 1.21108 0.92553 0.94492 0.90811 1.21789 0.87150 1.03737 1.02516 1.27091 0.44393 0.88795 0.98471 1.99964 1.07741 1.99255 1.95817 1.99929 1.92634 1.96276 1.30953 1.99925 1.90945 1.34325 1.99422 1.99954 1.97897 1.57813 1.57528 1.99917 1.26028 1.97831 1.93676 1.21899 0.98788 0.91863 1.01243 1.21108 0.85491 1.01229 0.87330 0.90325 0.92788 0.91774 0.91920 0.90403 0.91342 0.72272 0.79815 0.79849 0.79882 0.79436 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 234. 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 -20.38 17.99 -20.23 -0.36 -20.74 16 2 C 0.51 13.38 5.82 36.00 0.21 13.59 16 3 O -0.69 -19.90 15.58 -20.23 -0.32 -20.22 16 4 C -0.18 -3.69 3.34 -90.66 -0.30 -4.00 16 5 H 0.07 1.33 8.14 -51.92 -0.42 0.90 16 6 C -0.11 -1.89 6.32 -25.08 -0.16 -2.05 16 7 C -0.12 -1.66 6.91 -24.74 -0.17 -1.83 16 8 C -0.13 -1.74 6.54 -25.01 -0.16 -1.90 16 9 C 0.17 2.69 3.55 -66.75 -0.24 2.46 16 10 H 0.08 1.05 7.67 -51.93 -0.40 0.65 16 11 N -1.08 -18.23 4.13 -3.89 -0.02 -18.25 16 12 S 2.70 40.20 5.63 -107.50 -0.60 39.60 16 13 O -0.95 -16.00 17.28 -57.17 -0.99 -16.98 16 14 O -0.95 -14.13 16.84 -57.17 -0.96 -15.10 16 15 C -0.67 -9.31 5.95 -39.58 -0.24 -9.55 16 16 C 0.03 0.34 9.52 -39.58 -0.38 -0.04 16 17 C -0.13 -1.70 8.62 -39.58 -0.34 -2.04 16 18 C 0.42 6.49 4.82 -39.58 -0.19 6.30 16 19 F -0.03 -0.56 16.67 2.25 0.04 -0.52 16 20 F -0.20 -4.16 15.31 2.25 0.03 -4.12 16 21 F -0.25 -4.63 15.31 2.25 0.03 -4.59 16 22 F -0.13 -2.39 15.32 2.25 0.03 -2.35 16 23 F -0.18 -3.49 15.30 2.25 0.03 -3.46 16 24 C -0.12 -1.72 8.62 -39.58 -0.34 -2.06 16 25 C 0.07 0.95 9.52 -39.58 -0.38 0.58 16 26 H 0.08 1.59 7.24 -51.93 -0.38 1.22 16 27 H 0.05 0.90 8.14 -51.93 -0.42 0.48 16 28 H 0.06 0.77 8.14 -51.93 -0.42 0.35 16 29 H 0.06 0.74 8.14 -51.93 -0.42 0.32 16 30 H 0.08 1.11 8.05 -51.93 -0.42 0.69 16 31 H 0.07 0.79 8.14 -51.93 -0.42 0.37 16 32 H 0.44 8.03 7.29 -34.47 -0.25 7.78 16 33 H 0.18 1.50 7.62 -52.49 -0.40 1.10 16 34 H 0.18 1.96 7.40 -52.49 -0.39 1.57 16 35 H 0.18 2.35 7.40 -52.49 -0.39 1.96 16 36 H 0.19 2.41 7.62 -52.48 -0.40 2.01 16 LS Contribution 335.89 15.07 5.06 5.06 Total: -1.00 -36.99 335.89 -5.83 -42.82 By element: Atomic # 1 Polarization: 24.53 SS G_CDS: -5.13 Total: 19.40 kcal Atomic # 6 Polarization: 2.14 SS G_CDS: -2.69 Total: -0.54 kcal Atomic # 7 Polarization: -18.23 SS G_CDS: -0.02 Total: -18.25 kcal Atomic # 8 Polarization: -70.41 SS G_CDS: -2.63 Total: -73.04 kcal Atomic # 9 Polarization: -15.22 SS G_CDS: 0.18 Total: -15.05 kcal Atomic # 16 Polarization: 40.20 SS G_CDS: -0.60 Total: 39.60 kcal Total LS contribution 5.06 Total: 5.06 kcal Total: -36.99 -5.83 -42.82 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. REAL300007939100.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 240.030 kcal (2) G-P(sol) polarization free energy of solvation -36.989 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 203.041 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.833 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.822 kcal (6) G-S(sol) free energy of system = (1) + (5) 197.208 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.21 seconds