Wall clock time and date at job start Mon Jan 13 2020 20:09:25 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 1.21554 * 1 3 3 C 1.47849 * 119.99885 * 2 1 4 4 C 1.39572 * 120.14564 * 332.71787 * 3 2 1 5 5 C 1.37956 * 119.85298 * 180.02562 * 4 3 2 6 6 C 1.38354 * 120.14661 * 0.02562 * 5 4 3 7 Xx 1.81002 * 119.85484 * 180.02562 * 6 5 4 8 7 F 7.66770 * 120.00222 * 359.97438 * 2 1 3 9 8 F 1.61004 * 89.99804 * 135.00171 * 7 6 5 10 9 F 1.60993 * 89.99882 * 315.00100 * 7 6 5 11 10 F 1.61002 * 89.99997 * 224.99914 * 7 6 5 12 11 F 1.60998 * 89.99676 * 44.99952 * 7 6 5 13 12 C 1.38360 * 120.29329 * 359.97438 * 6 5 4 14 13 C 1.37960 * 120.14122 * 359.72170 * 13 6 5 15 14 N 1.34778 * 120.00071 * 179.72473 * 2 1 3 16 15 C 1.47425 * 125.64843 * 183.96652 * 15 2 1 17 16 C 1.54912 * 104.83107 * 204.09304 * 16 15 2 18 17 C 1.55154 * 101.58135 * 322.99372 * 17 16 15 19 18 C 1.47028 * 125.64666 * 3.66395 * 15 2 1 20 19 H 1.09002 * 109.60770 * 59.58766 * 19 15 2 21 20 C 1.50693 * 110.28886 * 298.49350 * 19 15 2 22 21 N 1.32108 * 126.53514 * 315.81062 * 21 19 15 23 22 N 1.28945 * 107.64084 * 179.97438 * 22 21 19 24 23 N 1.28785 * 108.89008 * 359.97438 * 23 22 21 25 24 N 1.28940 * 108.89569 * 359.75195 * 24 23 22 26 25 H 1.07998 * 120.07114 * 359.97438 * 4 3 2 27 26 H 1.08005 * 119.92363 * 179.97438 * 5 4 3 28 27 H 1.07995 * 119.92944 * 179.97438 * 13 6 5 29 28 H 1.08005 * 120.07245 * 180.02562 * 14 13 6 30 29 H 1.08998 * 110.36980 * 322.93752 * 16 15 2 31 30 H 1.09004 * 110.36479 * 85.25763 * 16 15 2 32 31 H 1.08999 * 111.00477 * 81.07156 * 17 16 15 33 32 H 1.09002 * 111.00202 * 204.92309 * 17 16 15 34 33 H 1.08998 * 110.71908 * 153.86723 * 18 17 16 35 34 H 1.09003 * 110.72281 * 277.13364 * 18 17 16 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 1.2155 0.0000 0.0000 3 6 1.9548 1.2804 0.0000 4 6 1.3762 2.4238 -0.5532 5 6 2.0716 3.6153 -0.5505 6 6 3.3400 3.6783 -0.0014 7 9 5.0496 6.6403 -0.0030 8 9 4.6705 5.0000 1.5318 9 9 3.8194 5.4914 -1.5345 10 9 5.5728 4.4792 -0.4927 11 9 2.9171 6.0123 0.4899 12 6 3.9193 2.5486 0.5486 13 6 3.2321 1.3523 0.5579 14 7 1.8894 -1.1672 0.0056 15 6 3.3540 -1.3133 0.0892 16 6 3.6517 -2.6941 -0.5469 17 6 2.4396 -3.5301 -0.0579 18 6 1.2853 -2.5058 -0.0643 19 1 0.7110 -2.6002 -0.9859 20 6 0.3882 -2.7369 1.1243 21 7 0.6582 -2.4399 2.3829 22 7 -0.3586 -2.7908 3.0939 23 7 -1.2545 -3.2967 2.3193 24 7 -0.8207 -3.2690 1.1054 25 1 0.3867 2.3756 -0.9832 26 1 1.6252 4.5006 -0.9787 27 1 4.9098 2.6043 0.9753 28 1 3.6852 0.4712 0.9879 29 1 3.8471 -0.5216 -0.4748 30 1 3.6781 -1.2972 1.1298 31 1 3.6674 -2.6279 -1.6347 32 1 4.5878 -3.1049 -0.1685 33 1 2.2342 -4.3503 -0.7457 34 1 2.6117 -3.9054 0.9509 RHF calculation, no. of doubly occupied orbitals= 63 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 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 REAL300019903567.mol2 35 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 20:09:25 Heat of formation + Delta-G solvation = 442.355864 kcal Electronic energy + Delta-G solvation = -31337.829360 eV Core-core repulsion = 25897.314813 eV Total energy + Delta-G solvation = -5440.514548 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 336.093 amu Computer time = 10.26 seconds Orbital eigenvalues (eV) -43.44525 -43.40222 -42.77783 -42.58027 -42.44907 -41.28317 -40.87375 -39.17252 -37.34401 -32.95498 -32.15367 -31.14407 -30.63123 -30.51327 -27.65224 -25.06288 -23.82119 -22.81534 -21.45840 -20.95014 -20.59390 -19.09084 -17.67270 -16.75075 -16.36020 -16.01991 -15.54976 -15.04304 -14.81287 -14.53313 -14.25461 -14.14528 -14.03683 -13.82893 -13.69120 -13.44666 -13.30110 -13.21877 -13.17523 -12.94145 -12.91353 -12.62014 -12.42104 -12.33793 -12.27197 -12.22994 -12.09991 -11.99640 -11.36451 -11.29778 -11.22001 -11.01163 -10.76529 -10.24354 -10.19369 -10.10737 -9.99691 -9.88550 -9.08055 -8.55884 -8.37185 -8.33354 -7.68047 -4.10092 -3.74690 -2.40725 -0.31960 0.10009 2.12795 2.72669 3.01016 3.35136 3.60593 3.86072 4.01708 4.04911 4.28358 4.50792 4.55449 4.60322 4.77806 4.84484 4.93765 4.98512 5.05190 5.21018 5.24460 5.33415 5.44165 5.47762 5.75058 5.78781 5.84630 5.99772 6.27081 6.44611 7.29628 7.59434 7.99569 8.02965 8.08828 8.59175 11.34917 Molecular weight = 336.09amu Principal moments of inertia in cm(-1) A = 0.020433 B = 0.003244 C = 0.003082 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1370.014250 B = 8628.486248 C = 9083.877440 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.499 6.499 2 C 0.570 3.430 3 C -0.095 4.095 4 C -0.016 4.016 5 C -0.114 4.114 6 C 0.380 3.620 7 F -0.016 7.016 8 F -0.120 7.120 9 F -0.186 7.186 10 F -0.242 7.242 11 F -0.220 7.220 12 C -0.113 4.113 13 C -0.052 4.052 14 N -0.590 5.590 15 C 0.083 3.917 16 C -0.130 4.130 17 C -0.119 4.119 18 C 0.255 3.745 19 H 0.086 0.914 20 C 0.050 3.950 21 N -0.379 5.379 22 N -0.198 5.198 23 N -0.195 5.195 24 N -0.378 5.378 25 H 0.185 0.815 26 H 0.184 0.816 27 H 0.183 0.817 28 H 0.191 0.809 29 H 0.081 0.919 30 H 0.082 0.918 31 H 0.078 0.922 32 H 0.087 0.913 33 H 0.084 0.916 34 H 0.083 0.917 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.354 7.859 -9.309 18.076 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 -0.373 6.373 2 C 0.356 3.644 3 C -0.098 4.098 4 C -0.034 4.034 5 C -0.132 4.132 6 C 0.373 3.627 7 F -0.016 7.016 8 F -0.119 7.119 9 F -0.185 7.185 10 F -0.239 7.239 11 F -0.217 7.217 12 C -0.130 4.130 13 C -0.069 4.069 14 N -0.324 5.324 15 C -0.040 4.040 16 C -0.168 4.168 17 C -0.158 4.158 18 C 0.149 3.851 19 H 0.104 0.896 20 C -0.232 4.232 21 N -0.245 5.245 22 N -0.189 5.189 23 N -0.187 5.187 24 N -0.243 5.243 25 H 0.202 0.798 26 H 0.201 0.799 27 H 0.200 0.800 28 H 0.207 0.793 29 H 0.099 0.901 30 H 0.100 0.900 31 H 0.097 0.903 32 H 0.105 0.895 33 H 0.103 0.897 34 H 0.102 0.898 Dipole moment (debyes) X Y Z Total from point charges 11.940 7.733 -8.435 16.538 hybrid contribution 1.202 1.433 -0.516 1.940 sum 13.142 9.166 -8.951 18.354 Atomic orbital electron populations 1.90930 1.12424 1.86003 1.47960 1.17270 0.86777 0.81772 0.78569 1.20714 0.94519 0.96059 0.98531 1.21488 1.00003 0.86012 0.95935 1.21725 0.90153 1.00816 1.00474 1.27041 0.80674 0.50657 1.04299 1.99966 1.72663 1.56660 1.72292 1.99955 1.41273 1.78619 1.92059 1.99915 1.77720 1.66728 1.74108 1.99924 1.81432 1.90476 1.52070 1.99927 1.55042 1.80894 1.85869 1.21787 1.04997 0.85612 1.00618 1.22302 0.92728 0.94821 0.97086 1.48269 1.07235 1.05507 1.71363 1.22793 0.80999 0.98864 1.01297 1.22786 0.99039 0.94110 1.00876 1.22680 0.92833 0.97087 1.03179 1.19257 0.91768 0.79659 0.94425 0.89613 1.25042 0.95184 1.09055 0.93968 1.74510 1.24193 1.23818 1.01960 1.77929 0.97552 1.16425 1.27002 1.77949 1.24824 1.20588 0.95325 1.74601 1.09903 1.22286 1.17513 0.79804 0.79873 0.79983 0.79263 0.90059 0.90011 0.90317 0.89487 0.89738 0.89847 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 215. 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 -0.50 -10.51 16.42 5.32 0.09 -10.43 16 2 C 0.57 8.99 7.46 -12.33 -0.09 8.90 16 3 C -0.09 -0.99 5.70 -104.97 -0.60 -1.58 16 4 C -0.02 -0.14 9.59 -39.19 -0.38 -0.51 16 5 C -0.11 -0.94 8.60 -39.64 -0.34 -1.28 16 6 C 0.38 3.81 4.83 -39.49 -0.19 3.62 16 7 F -0.02 -0.27 16.66 2.25 0.04 -0.23 16 8 F -0.12 -1.74 15.30 2.25 0.03 -1.71 16 9 F -0.19 -2.82 15.29 2.25 0.03 -2.78 16 10 F -0.24 -3.63 15.30 2.25 0.03 -3.60 16 11 F -0.22 -3.42 15.30 2.25 0.03 -3.38 16 12 C -0.11 -0.86 8.60 -39.64 -0.34 -1.20 16 13 C -0.05 -0.40 7.94 -39.18 -0.31 -0.71 16 14 N -0.59 -8.80 3.07 -165.42 -0.51 -9.30 16 15 C 0.08 0.78 5.02 -2.53 -0.01 0.77 16 16 C -0.13 -1.13 7.09 -24.58 -0.17 -1.31 16 17 C -0.12 -1.62 6.47 -24.89 -0.16 -1.78 16 18 C 0.25 4.65 3.40 -68.10 -0.23 4.42 16 19 H 0.09 1.58 8.14 -51.93 -0.42 1.16 16 20 C 0.05 1.28 6.25 -156.72 -0.98 0.30 16 21 N -0.38 -10.55 12.43 32.43 0.40 -10.15 16 22 N -0.20 -6.07 13.47 60.35 0.81 -5.26 16 23 N -0.20 -6.10 13.47 60.35 0.81 -5.28 16 24 N -0.38 -11.09 12.43 32.43 0.40 -10.68 16 25 H 0.18 1.37 7.88 -52.49 -0.41 0.96 16 26 H 0.18 1.31 7.38 -52.48 -0.39 0.92 16 27 H 0.18 1.12 7.38 -52.49 -0.39 0.73 16 28 H 0.19 1.16 4.55 -52.48 -0.24 0.92 16 29 H 0.08 0.48 6.16 -51.93 -0.32 0.16 16 30 H 0.08 0.75 7.29 -51.93 -0.38 0.37 16 31 H 0.08 0.57 8.14 -51.93 -0.42 0.15 16 32 H 0.09 0.58 8.14 -51.93 -0.42 0.15 16 33 H 0.08 1.02 8.14 -51.93 -0.42 0.60 16 34 H 0.08 1.32 7.84 -51.93 -0.41 0.92 16 LS Contribution 311.15 15.07 4.69 4.69 Total: -1.00 -40.30 311.15 -1.16 -41.46 By element: Atomic # 1 Polarization: 11.25 SS G_CDS: -4.22 Total: 7.03 kcal Atomic # 6 Polarization: 13.44 SS G_CDS: -3.81 Total: 9.63 kcal Atomic # 7 Polarization: -42.60 SS G_CDS: 1.92 Total: -40.68 kcal Atomic # 8 Polarization: -10.51 SS G_CDS: 0.09 Total: -10.43 kcal Atomic # 9 Polarization: -11.88 SS G_CDS: 0.18 Total: -11.70 kcal Total LS contribution 4.69 Total: 4.69 kcal Total: -40.30 -1.16 -41.46 kcal The number of atoms in the molecule is 34 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. REAL300019903567.mol2 35 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 483.814 kcal (2) G-P(sol) polarization free energy of solvation -40.301 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 443.513 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.158 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.458 kcal (6) G-S(sol) free energy of system = (1) + (5) 442.356 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.26 seconds