Wall clock time and date at job start Mon Jan 13 2020 18:16:46 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 1.21918 * 1 3 3 O 1.21931 * 119.99503 * 2 1 4 4 C 1.50697 * 120.00474 * 179.72524 * 2 1 3 5 5 H 1.08999 * 110.66976 * 200.91344 * 4 2 1 6 6 C 1.55817 * 110.74799 * 324.13179 * 4 2 1 7 7 H 1.08997 * 115.38635 * 320.20670 * 6 4 2 8 8 C 1.55823 * 105.32809 * 191.73797 * 6 4 2 9 9 C 1.55007 * 102.78703 * 287.30855 * 8 6 4 10 10 C 1.55818 * 102.78723 * 0.02562 * 9 8 6 11 11 H 1.09000 * 115.38675 * 201.88860 * 10 9 8 12 12 O 1.46531 * 101.24648 * 85.90578 * 6 4 2 13 13 C 1.55006 * 110.74724 * 77.69618 * 4 2 1 14 14 H 1.09000 * 110.14367 * 122.73496 * 13 4 2 15 15 C 1.50701 * 111.70037 * 359.33232 * 13 4 2 16 16 O 1.21281 * 119.99815 * 270.37777 * 15 13 4 17 17 N 1.34781 * 120.00320 * 90.38565 * 15 13 4 18 18 C 1.39921 * 120.00043 * 185.49107 * 17 15 13 19 19 C 1.38848 * 120.06904 * 326.10746 * 18 17 15 20 20 C 1.38142 * 119.92742 * 180.02562 * 19 18 17 21 21 C 1.38261 * 120.06865 * 0.02562 * 20 19 18 22 22 C 1.38302 * 120.14286 * 0.02562 * 21 20 19 23 Xx 1.80995 * 119.96477 * 179.97438 * 22 21 20 24 23 F 8.14946 * 94.42110 * 318.76368 * 2 1 3 25 24 F 1.60996 * 90.00313 * 315.00241 * 23 22 21 26 25 F 1.61006 * 90.00102 * 134.99961 * 23 22 21 27 26 F 1.61010 * 89.99988 * 45.00065 * 23 22 21 28 27 F 1.60998 * 90.00223 * 224.99948 * 23 22 21 29 28 C 1.38093 * 120.07159 * 359.67859 * 22 21 20 30 29 H 1.08997 * 110.74832 * 45.62908 * 8 6 4 31 30 H 1.08996 * 110.75009 * 168.98484 * 8 6 4 32 31 H 1.09001 * 110.74387 * 118.32322 * 9 8 6 33 32 H 1.08997 * 110.75099 * 241.67252 * 9 8 6 34 33 H 0.97002 * 119.99839 * 5.48526 * 17 15 13 35 34 H 1.08003 * 120.04022 * 359.97438 * 19 18 17 36 35 H 1.07996 * 119.96345 * 179.97438 * 20 19 18 37 36 H 1.07997 * 119.92193 * 179.97438 * 21 20 19 38 37 H 1.07993 * 120.03952 * 180.02562 * 29 22 21 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 1.8287 1.0560 0.0000 4 6 1.9728 -1.3050 0.0063 5 1 2.9901 -1.1601 0.3696 6 6 1.2263 -2.3694 0.8651 7 1 0.7802 -1.9966 1.7872 8 6 2.2379 -3.5418 1.0388 9 6 2.2574 -4.1895 -0.3693 10 6 1.2550 -3.3050 -1.1697 11 1 0.8246 -3.7714 -2.0559 12 8 0.2885 -2.9217 -0.1160 13 6 1.9799 -1.9418 -1.4070 14 1 3.0049 -2.1026 -1.7411 15 6 1.2223 -1.1000 -2.4012 16 8 0.0340 -1.2781 -2.5658 17 7 1.8654 -0.1492 -3.1077 18 6 1.1436 0.7084 -3.9452 19 6 0.0163 0.2453 -4.6103 20 6 -0.6938 1.0944 -5.4368 21 6 -0.2827 2.4040 -5.6024 22 6 0.8404 2.8681 -4.9421 23 9 1.8474 6.1101 -5.3559 24 9 1.1497 4.4489 -6.7514 25 9 1.5999 4.7177 -3.5744 26 9 -0.1470 5.0797 -4.9893 27 9 2.8965 4.0869 -5.3366 28 6 1.5511 2.0261 -4.1097 29 1 3.2253 -3.1637 1.3036 30 1 1.8819 -4.2516 1.7854 31 1 3.2546 -4.1341 -0.8060 32 1 1.9112 -5.2220 -0.3243 33 1 2.8285 -0.0595 -3.0356 34 1 -0.3047 -0.7780 -4.4823 35 1 -1.5705 0.7346 -5.9547 36 1 -0.8393 3.0657 -6.2494 37 1 2.4278 2.3891 -3.5941 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). 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 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 REAL300000674715.mol2 38 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 18:16:46 Heat of formation + Delta-G solvation = 220.948505 kcal Electronic energy + Delta-G solvation = -35340.285322 eV Core-core repulsion = 29479.590658 eV Total energy + Delta-G solvation = -5860.694664 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 354.095 amu Computer time = 50.06 seconds Orbital eigenvalues (eV) -42.77584 -42.59353 -42.53649 -42.42413 -42.07538 -41.24570 -40.25066 -38.40701 -36.73539 -34.95684 -32.29327 -31.94549 -31.51585 -31.07475 -29.68489 -29.24864 -24.33240 -23.26346 -22.59611 -21.52778 -20.33897 -19.89401 -18.44002 -17.59962 -16.89532 -16.64804 -16.33972 -15.71579 -15.25627 -14.96315 -14.63511 -14.28940 -13.97684 -13.90554 -13.76148 -13.45613 -13.34642 -13.13026 -13.00188 -12.93578 -12.73972 -12.63178 -12.61903 -12.52950 -12.49547 -12.42703 -12.28487 -12.19207 -12.09946 -11.96104 -11.50415 -11.40959 -11.07325 -10.95902 -10.77378 -10.74631 -10.68694 -10.32364 -10.29493 -9.84419 -9.74546 -9.54172 -9.40259 -8.67669 -7.68600 -7.57193 -7.14353 -3.65674 -3.16289 -2.10645 0.37343 0.47282 2.58630 2.71669 3.15888 3.84777 4.11971 4.15414 4.32286 4.50067 4.57332 4.71006 4.73865 4.92074 5.02025 5.04297 5.13236 5.33162 5.36595 5.39743 5.42757 5.60274 5.61192 5.68892 5.80487 5.82172 5.89435 6.03781 6.14752 6.24516 6.34502 6.37340 6.45805 6.68396 6.99072 7.24014 8.20109 10.42967 10.82469 Molecular weight = 354.09amu Principal moments of inertia in cm(-1) A = 0.019466 B = 0.003315 C = 0.003130 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1438.057611 B = 8444.580858 C = 8943.742467 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.660 6.660 2 C 0.488 3.512 3 O -0.696 6.696 4 C -0.176 4.176 5 H 0.082 0.918 6 C 0.089 3.911 7 H 0.124 0.876 8 C -0.153 4.153 9 C -0.144 4.144 10 C 0.081 3.919 11 H 0.126 0.874 12 O -0.342 6.342 13 C -0.112 4.112 14 H 0.094 0.906 15 C 0.539 3.461 16 O -0.476 6.476 17 N -0.664 5.664 18 C 0.233 3.767 19 C -0.112 4.112 20 C -0.043 4.043 21 C -0.135 4.135 22 C 0.390 3.610 23 F -0.158 7.158 24 F -0.181 7.181 25 F -0.133 7.133 26 F -0.167 7.167 27 F -0.177 7.177 28 C -0.147 4.147 29 H 0.074 0.926 30 H 0.070 0.930 31 H 0.074 0.926 32 H 0.075 0.925 33 H 0.418 0.582 34 H 0.180 0.820 35 H 0.181 0.819 36 H 0.176 0.824 37 H 0.182 0.818 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.956 -11.391 -10.010 15.450 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 -0.573 6.573 2 C 0.322 3.678 3 O -0.614 6.614 4 C -0.197 4.197 5 H 0.100 0.900 6 C 0.031 3.969 7 H 0.141 0.859 8 C -0.191 4.191 9 C -0.181 4.181 10 C 0.022 3.978 11 H 0.143 0.857 12 O -0.259 6.259 13 C -0.134 4.134 14 H 0.112 0.888 15 C 0.328 3.672 16 O -0.346 6.346 17 N -0.308 5.308 18 C 0.135 3.865 19 C -0.132 4.132 20 C -0.061 4.061 21 C -0.154 4.154 22 C 0.383 3.617 23 F -0.158 7.158 24 F -0.180 7.180 25 F -0.131 7.131 26 F -0.165 7.165 27 F -0.175 7.175 28 C -0.168 4.168 29 H 0.093 0.907 30 H 0.089 0.911 31 H 0.092 0.908 32 H 0.094 0.906 33 H 0.255 0.745 34 H 0.197 0.803 35 H 0.198 0.802 36 H 0.194 0.806 37 H 0.199 0.801 Dipole moment (debyes) X Y Z Total from point charges 1.618 -11.327 -9.990 15.190 hybrid contribution 1.644 1.439 0.173 2.192 sum 3.262 -9.888 -9.817 14.311 Atomic orbital electron populations 1.90748 1.16888 1.89743 1.59910 1.17993 0.86674 0.85320 0.77856 1.90679 1.74093 1.33656 1.62935 1.24392 1.01949 1.02465 0.90941 0.89978 1.24333 0.87825 0.91236 0.93479 0.85877 1.23350 1.00296 0.98456 0.96978 1.23177 0.99367 0.99520 0.96077 1.24706 0.88464 0.91528 0.93122 0.85660 1.90480 1.27173 1.79926 1.28358 1.22841 0.99032 0.95974 0.95567 0.88769 1.20624 0.87979 0.79371 0.79258 1.90666 1.14291 1.66906 1.62740 1.43780 1.11526 1.32090 1.43422 1.17269 0.93761 0.84384 0.91069 1.22018 0.93893 1.03752 0.93516 1.21247 0.99745 0.87175 0.97904 1.21715 0.95443 0.95311 1.02932 1.26386 0.92943 0.40924 1.01496 2.00000 1.55290 1.94877 1.65648 1.99917 1.69078 1.97851 1.51119 1.99924 1.79056 1.91023 1.43108 1.99921 1.30547 1.97342 1.88670 1.99919 1.47375 1.82932 1.87274 1.21386 1.06562 0.88524 1.00296 0.90735 0.91106 0.90762 0.90641 0.74484 0.80327 0.80204 0.80639 0.80138 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 949. 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 -0.66 -21.88 16.41 -24.20 -0.40 -22.28 16 2 C 0.49 14.28 5.57 36.00 0.20 14.48 16 3 O -0.70 -22.59 18.00 -20.24 -0.36 -22.95 16 4 C -0.18 -3.75 2.95 -89.21 -0.26 -4.02 16 5 H 0.08 1.61 7.79 -51.93 -0.40 1.21 16 6 C 0.09 1.74 4.69 -23.72 -0.11 1.63 16 7 H 0.12 2.51 8.14 -51.93 -0.42 2.09 16 8 C -0.15 -2.09 6.53 -24.16 -0.16 -2.25 16 9 C -0.14 -1.71 6.55 -24.17 -0.16 -1.87 16 10 C 0.08 1.25 4.58 -23.51 -0.11 1.14 16 11 H 0.13 1.68 8.14 -51.93 -0.42 1.26 16 12 O -0.34 -7.14 11.35 -36.12 -0.41 -7.55 16 13 C -0.11 -1.89 2.88 -88.99 -0.26 -2.15 16 14 H 0.09 1.16 7.85 -51.93 -0.41 0.75 16 15 C 0.54 9.89 4.99 -10.98 -0.05 9.84 16 16 O -0.48 -9.97 13.03 -2.07 -0.03 -10.00 16 17 N -0.66 -10.12 5.34 -9.86 -0.05 -10.17 16 18 C 0.23 3.36 6.32 -83.70 -0.53 2.84 16 19 C -0.11 -1.33 8.71 -39.39 -0.34 -1.68 16 20 C -0.04 -0.38 10.04 -39.61 -0.40 -0.78 16 21 C -0.14 -1.50 8.62 -39.55 -0.34 -1.84 16 22 C 0.39 5.86 4.82 -39.61 -0.19 5.67 16 23 F -0.16 -3.64 16.66 2.25 0.04 -3.60 16 24 F -0.18 -3.39 15.31 2.25 0.03 -3.36 16 25 F -0.13 -2.94 15.29 2.25 0.03 -2.91 16 26 F -0.17 -3.35 15.30 2.25 0.03 -3.31 16 27 F -0.18 -3.50 15.33 2.25 0.03 -3.46 16 28 C -0.15 -2.20 8.53 -39.39 -0.34 -2.54 16 29 H 0.07 0.92 7.80 -51.93 -0.40 0.51 16 30 H 0.07 0.87 8.14 -51.93 -0.42 0.44 16 31 H 0.07 0.71 7.85 -51.93 -0.41 0.30 16 32 H 0.07 0.78 8.14 -51.93 -0.42 0.36 16 33 H 0.42 5.13 8.82 -40.82 -0.36 4.77 16 34 H 0.18 2.13 6.11 -52.48 -0.32 1.81 16 35 H 0.18 0.81 8.06 -52.49 -0.42 0.39 16 36 H 0.18 1.65 7.39 -52.49 -0.39 1.26 16 37 H 0.18 2.78 7.39 -52.49 -0.39 2.39 16 LS Contribution 329.43 15.07 4.96 4.96 Total: -1.00 -44.23 329.43 -4.35 -48.59 By element: Atomic # 1 Polarization: 22.75 SS G_CDS: -5.20 Total: 17.55 kcal Atomic # 6 Polarization: 21.53 SS G_CDS: -3.05 Total: 18.49 kcal Atomic # 7 Polarization: -10.12 SS G_CDS: -0.05 Total: -10.17 kcal Atomic # 8 Polarization: -61.58 SS G_CDS: -1.20 Total: -62.77 kcal Atomic # 9 Polarization: -16.82 SS G_CDS: 0.18 Total: -16.64 kcal Total LS contribution 4.96 Total: 4.96 kcal Total: -44.23 -4.35 -48.59 kcal The number of atoms in the molecule is 37 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. REAL300000674715.mol2 38 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 269.536 kcal (2) G-P(sol) polarization free energy of solvation -44.234 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 225.302 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.353 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.587 kcal (6) G-S(sol) free energy of system = (1) + (5) 220.949 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 50.06 seconds