Wall clock time and date at job start Wed Jan 15 2020 14:48:51 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 1.21277 * 1 3 3 C 1.50701 * 119.99902 * 2 1 4 Xx 1.81001 * 109.47021 * 359.97438 * 3 2 1 5 4 F 4.17177 * 69.38187 * 359.97438 * 2 1 3 6 5 F 1.60998 * 90.00141 * 45.00320 * 4 3 2 7 6 F 1.61003 * 90.00126 * 225.00147 * 4 3 2 8 7 F 1.61001 * 90.00145 * 135.00179 * 4 3 2 9 8 F 1.61007 * 90.00091 * 315.00369 * 4 3 2 10 9 N 1.34781 * 120.00275 * 179.71381 * 2 1 3 11 10 C 1.47066 * 136.05681 * 175.33438 * 10 2 1 12 11 C 1.53497 * 87.98323 * 152.84763 * 11 10 2 13 12 C 1.47062 * 136.05719 * 354.97202 * 10 2 1 14 13 C 1.52999 * 113.58233 * 322.04488 * 13 10 2 15 14 N 1.46496 * 109.47620 * 78.71662 * 14 13 10 16 15 C 1.34780 * 120.00496 * 185.04390 * 15 14 13 17 16 O 1.21596 * 119.99491 * 359.97438 * 16 15 14 18 17 C 1.47513 * 119.99994 * 180.02562 * 16 15 14 19 18 N 1.31171 * 122.58099 * 0.28561 * 18 16 15 20 19 S 1.56196 * 108.93452 * 179.97438 * 19 18 16 21 20 N 1.69342 * 97.40051 * 0.02562 * 20 19 18 22 21 C 1.30924 * 106.29485 * 359.74705 * 21 20 19 23 22 O 1.35789 * 123.73560 * 179.97438 * 22 21 20 24 23 H 1.08998 * 109.47463 * 119.99720 * 3 2 1 25 24 H 1.09002 * 109.46787 * 239.99558 * 3 2 1 26 25 H 1.09000 * 113.46445 * 267.63140 * 11 10 2 27 26 H 1.08998 * 113.46623 * 38.06867 * 11 10 2 28 27 H 1.09007 * 114.20181 * 139.65219 * 12 11 10 29 28 H 1.08999 * 114.20588 * 272.48144 * 12 11 10 30 29 H 1.09003 * 113.27124 * 92.40294 * 13 10 2 31 30 H 1.08999 * 109.47386 * 198.71728 * 14 13 10 32 31 H 1.09006 * 109.47129 * 318.71688 * 14 13 10 33 32 H 0.97001 * 119.99598 * 5.03527 * 15 14 13 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 9 -0.2563 3.9046 -0.0017 5 9 -0.0757 1.9413 1.1376 6 9 1.6557 3.4204 -1.1391 7 9 1.6549 3.4210 1.1378 8 9 -0.0749 1.9407 -1.1393 9 7 1.8867 -1.1672 0.0058 10 6 3.2971 -1.5760 -0.0751 11 6 2.9200 -2.8387 0.7119 12 6 1.5358 -2.5921 0.1024 13 6 0.3848 -2.8748 1.0699 14 7 -0.8886 -2.5512 0.4220 15 6 -2.0385 -2.6250 1.1212 16 8 -2.0189 -2.9607 2.2897 17 6 -3.3207 -2.2997 0.4685 18 7 -3.4011 -1.9386 -0.7900 19 16 -4.8985 -1.6729 -1.1464 20 7 -5.5509 -2.0259 0.3759 21 6 -4.5412 -2.3573 1.1405 22 8 -4.6674 -2.7094 2.4459 23 1 2.5929 1.3630 0.8900 24 1 2.5930 1.3628 -0.8900 25 1 3.6316 -1.7819 -1.0919 26 1 3.9728 -0.9132 0.4654 27 1 3.4098 -3.7471 0.3608 28 1 2.9559 -2.7179 1.7946 29 1 1.3978 -3.0683 -0.8683 30 1 0.3938 -3.9289 1.3472 31 1 0.5033 -2.2629 1.9642 32 1 -0.9041 -2.2837 -0.5103 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). 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 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 REAL300032626174.mol2 33 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 14:48:51 Heat of formation + Delta-G solvation = 327.236046 kcal Electronic energy + Delta-G solvation = -32169.101120 eV Core-core repulsion = 26497.260657 eV Total energy + Delta-G solvation = -5671.840463 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 349.053 amu Computer time = 33.58 seconds Orbital eigenvalues (eV) -43.41908 -43.33302 -42.58948 -42.48158 -41.98382 -41.39880 -39.17326 -38.60679 -37.24378 -34.20956 -32.38147 -31.95725 -29.83016 -28.97390 -28.68495 -25.30031 -23.35895 -22.82646 -20.34480 -19.69752 -18.79634 -18.05833 -17.41071 -17.11727 -16.81729 -16.26911 -15.52680 -15.05850 -14.89356 -14.26631 -14.19662 -14.05275 -13.77890 -13.68971 -13.54622 -13.40814 -13.32986 -13.02447 -12.89434 -12.83765 -12.71844 -12.49730 -12.40939 -12.27764 -12.15597 -12.02614 -11.84520 -11.75501 -11.52364 -11.16467 -11.07564 -10.79105 -10.48368 -10.22689 -10.17597 -9.83312 -9.58268 -9.18391 -8.82149 -8.53838 -8.25834 -7.27740 -6.19460 -3.81782 -3.60780 -2.22913 1.57088 1.60214 1.75478 2.87966 2.94147 3.39541 3.44513 3.53241 3.56616 3.74385 3.80508 4.15892 4.40962 4.51185 4.52086 4.59996 4.70401 4.82730 5.06826 5.35028 5.56975 5.72823 6.04470 6.30962 6.69069 6.89489 6.96609 7.10519 8.09439 8.67922 9.08280 9.59798 Molecular weight = 349.05amu Principal moments of inertia in cm(-1) A = 0.010280 B = 0.004749 C = 0.003717 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2723.157558 B = 5894.914178 C = 7531.321789 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.422 6.422 2 C 0.484 3.516 3 C 0.362 3.638 4 F 0.008 6.992 5 F -0.172 7.172 6 F -0.308 7.308 7 F -0.213 7.213 8 F -0.067 7.067 9 N -0.641 5.641 10 C 0.087 3.913 11 C -0.141 4.141 12 C 0.136 3.864 13 C 0.116 3.884 14 N -0.721 5.721 15 C 0.611 3.389 16 O -0.510 6.510 17 C -0.048 4.048 18 N -0.492 5.492 19 S 0.383 5.617 20 N -0.600 5.600 21 C 0.384 3.616 22 O -0.661 6.661 23 H 0.171 0.829 24 H 0.178 0.822 25 H 0.102 0.898 26 H 0.087 0.913 27 H 0.106 0.894 28 H 0.107 0.893 29 H 0.112 0.888 30 H 0.082 0.918 31 H 0.074 0.926 32 H 0.405 0.595 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 27.728 0.450 -8.953 29.141 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 -0.291 6.291 2 C 0.268 3.732 3 C 0.313 3.687 4 F 0.008 6.992 5 F -0.168 7.168 6 F -0.305 7.305 7 F -0.211 7.211 8 F -0.066 7.066 9 N -0.382 5.382 10 C -0.035 4.035 11 C -0.179 4.179 12 C 0.035 3.965 13 C -0.009 4.009 14 N -0.377 5.377 15 C 0.394 3.606 16 O -0.382 6.382 17 C -0.241 4.241 18 N -0.338 5.338 19 S 0.423 5.577 20 N -0.475 5.475 21 C 0.166 3.834 22 O -0.569 6.569 23 H 0.188 0.812 24 H 0.195 0.805 25 H 0.120 0.880 26 H 0.106 0.894 27 H 0.124 0.876 28 H 0.125 0.875 29 H 0.130 0.870 30 H 0.100 0.900 31 H 0.092 0.908 32 H 0.240 0.760 Dipole moment (debyes) X Y Z Total from point charges 25.943 0.815 -9.151 27.522 hybrid contribution 0.514 0.495 0.661 0.973 sum 26.457 1.310 -8.490 27.817 Atomic orbital electron populations 1.91202 1.11571 1.83536 1.42764 1.19791 0.89437 0.83300 0.80683 1.30751 0.69484 0.58892 1.09544 1.99969 1.23396 1.87571 1.88286 1.99919 1.95639 1.99540 1.21740 1.99925 1.60479 1.72415 1.97669 1.99916 1.46790 1.87493 1.86905 1.99948 1.81988 1.73535 1.51147 1.49654 1.10690 1.03927 1.73920 1.23335 0.82232 0.95904 1.02015 1.23441 0.94135 0.98418 1.01914 1.23217 0.96020 0.76801 1.00450 1.21469 0.82241 1.01759 0.95387 1.45641 1.04817 1.71776 1.15464 1.16961 0.81617 0.76762 0.85279 1.90789 1.86047 1.45964 1.15415 1.22830 0.98342 1.12851 0.90080 1.72106 1.26576 1.16203 1.18895 1.81427 0.91812 1.60945 1.23548 1.77515 1.26264 1.42305 1.01435 1.20858 0.84486 0.85047 0.92965 1.93925 1.90992 1.65306 1.06684 0.81209 0.80461 0.87999 0.89431 0.87574 0.87451 0.87023 0.89961 0.90823 0.75985 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 876. 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 -0.42 -6.84 11.10 5.56 0.06 -6.78 16 2 C 0.48 4.51 7.27 -10.98 -0.08 4.43 16 3 C 0.36 2.21 5.30 36.01 0.19 2.40 16 4 F 0.01 0.15 16.66 2.25 0.04 0.18 16 5 F -0.17 -3.28 13.71 2.25 0.03 -3.25 16 6 F -0.31 -4.70 15.87 2.25 0.04 -4.66 16 7 F -0.21 -3.24 15.88 2.25 0.04 -3.20 16 8 F -0.07 -1.15 13.71 2.25 0.03 -1.12 16 9 N -0.64 -3.51 3.57 -177.63 -0.63 -4.15 16 10 C 0.09 0.00 8.42 -8.51 -0.07 -0.07 16 11 C -0.14 -0.20 8.02 -26.35 -0.21 -0.41 16 12 C 0.14 0.82 4.05 -72.54 -0.29 0.53 16 13 C 0.12 1.44 5.32 -4.04 -0.02 1.41 16 14 N -0.72 -13.16 4.24 -61.36 -0.26 -13.42 16 15 C 0.61 15.69 7.81 -12.48 -0.10 15.59 16 16 O -0.51 -14.85 15.72 -13.01 -0.20 -15.05 16 17 C -0.05 -1.38 6.69 -83.92 -0.56 -1.95 16 18 N -0.49 -12.37 10.83 24.02 0.26 -12.11 16 19 S 0.38 9.38 24.20 -107.50 -2.60 6.78 16 20 N -0.60 -18.50 12.18 28.49 0.35 -18.16 16 21 C 0.38 12.81 8.19 -17.49 -0.14 12.67 16 22 O -0.66 -25.27 17.64 -37.37 -0.66 -25.92 16 23 H 0.17 0.25 7.65 -51.93 -0.40 -0.15 16 24 H 0.18 0.15 7.65 -51.93 -0.40 -0.25 16 25 H 0.10 -0.18 8.14 -51.93 -0.42 -0.61 16 26 H 0.09 -0.22 8.14 -51.93 -0.42 -0.64 16 27 H 0.11 -0.05 8.14 -51.93 -0.42 -0.48 16 28 H 0.11 0.20 8.11 -51.93 -0.42 -0.22 16 29 H 0.11 0.54 8.14 -51.93 -0.42 0.11 16 30 H 0.08 0.95 8.14 -51.93 -0.42 0.53 16 31 H 0.07 1.04 8.14 -51.93 -0.42 0.62 16 32 H 0.40 7.06 7.47 -40.82 -0.30 6.75 16 LS Contribution 316.10 15.07 4.76 4.76 Total: -1.00 -51.74 316.10 -4.10 -55.84 By element: Atomic # 1 Polarization: 9.73 SS G_CDS: -4.06 Total: 5.67 kcal Atomic # 6 Polarization: 35.88 SS G_CDS: -1.29 Total: 34.59 kcal Atomic # 7 Polarization: -47.55 SS G_CDS: -0.29 Total: -47.84 kcal Atomic # 8 Polarization: -46.96 SS G_CDS: -0.80 Total: -47.76 kcal Atomic # 9 Polarization: -12.23 SS G_CDS: 0.17 Total: -12.06 kcal Atomic # 16 Polarization: 9.38 SS G_CDS: -2.60 Total: 6.78 kcal Total LS contribution 4.76 Total: 4.76 kcal Total: -51.74 -4.10 -55.84 kcal The number of atoms in the molecule is 32 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. REAL300032626174.mol2 33 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 383.081 kcal (2) G-P(sol) polarization free energy of solvation -51.742 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 331.339 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.103 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.845 kcal (6) G-S(sol) free energy of system = (1) + (5) 327.236 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 33.59 seconds