Wall clock time and date at job start Tue Jan 14 2020 12:20:15 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 1.21553 * 1 3 3 N 1.34777 * 119.99924 * 2 1 4 4 C 1.46499 * 120.00199 * 359.97438 * 3 2 1 5 5 C 1.50701 * 109.47264 * 180.02562 * 4 3 2 6 6 N 1.31693 * 126.18030 * 0.29083 * 5 4 3 7 7 C 1.34345 * 105.81804 * 180.02562 * 6 5 4 8 8 O 1.21896 * 126.56704 * 180.02562 * 7 6 5 9 9 O 1.34141 * 106.86405 * 359.97438 * 7 6 5 10 10 N 1.21340 * 109.54952 * 359.70736 * 9 7 6 11 11 C 1.47850 * 120.00185 * 179.71954 * 2 1 3 12 12 C 1.39578 * 120.14632 * 180.27580 * 11 2 1 13 13 C 1.37947 * 119.85386 * 179.97438 * 12 11 2 14 14 C 1.38364 * 120.14398 * 0.02703 * 13 12 11 15 Xx 1.81003 * 119.84969 * 180.02562 * 14 13 12 16 15 F 7.66765 * 120.00072 * 179.70694 * 2 1 3 17 16 F 1.60998 * 89.99865 * 134.99886 * 15 14 13 18 17 F 1.60999 * 89.99964 * 314.99414 * 15 14 13 19 18 F 1.61007 * 89.99868 * 224.99560 * 15 14 13 20 19 F 1.60990 * 90.00271 * 44.99653 * 15 14 13 21 20 C 1.38359 * 120.29636 * 359.97438 * 14 13 12 22 21 C 1.37954 * 120.13894 * 359.74534 * 21 14 13 23 22 H 0.97001 * 119.99727 * 180.02562 * 3 2 1 24 23 H 1.08998 * 109.47134 * 300.00670 * 4 3 2 25 24 H 1.08997 * 109.46691 * 60.00285 * 4 3 2 26 25 H 1.07999 * 120.06746 * 359.96107 * 12 11 2 27 26 H 1.07997 * 119.92764 * 180.02562 * 13 12 11 28 27 H 1.07994 * 119.93113 * 180.02562 * 21 14 13 29 28 H 1.08005 * 120.07205 * 180.02562 * 22 21 14 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 7 1.8894 1.1672 0.0000 4 6 1.1569 2.4359 -0.0006 5 6 2.1362 3.5814 -0.0011 6 7 3.4494 3.4815 -0.0064 7 6 3.9125 4.7426 -0.0040 8 8 5.0819 5.0868 -0.0078 9 8 2.8417 5.5505 0.0021 10 7 1.8289 4.8822 -0.0024 11 6 1.9548 -1.2804 0.0063 12 6 3.3506 -1.2839 0.0121 13 6 4.0343 -2.4820 0.0185 14 6 3.3394 -3.6785 0.0185 15 9 5.0494 -6.6402 0.0340 16 9 3.2530 -5.8119 1.1628 17 9 5.2359 -4.6800 -1.1077 18 9 3.2641 -5.8186 -1.1140 19 9 5.2247 -4.6734 1.1691 20 6 1.9558 -3.6821 0.0127 21 6 1.2600 -2.4909 0.0122 22 1 2.8594 1.1672 -0.0004 23 1 0.5305 2.4934 -0.8907 24 1 0.5300 2.4938 0.8892 25 1 3.8940 -0.3506 0.0114 26 1 5.1142 -2.4861 0.0234 27 1 1.4194 -4.6194 0.0132 28 1 0.1800 -2.4950 0.0081 RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300025554542.mol2 29 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 12:20:15 Heat of formation + Delta-G solvation = 339.209641 kcal Electronic energy + Delta-G solvation = -26923.692114 eV Core-core repulsion = 21567.031245 eV Total energy + Delta-G solvation = -5356.660868 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 312.054 amu Computer time = 27.34 seconds Orbital eigenvalues (eV) -43.18800 -43.03341 -42.98561 -42.92559 -42.88770 -42.56887 -41.07303 -39.11436 -35.88601 -35.56583 -33.40311 -32.36452 -32.04044 -29.02089 -27.06111 -24.19228 -23.76367 -21.79295 -20.78432 -20.53960 -18.62731 -16.90690 -16.37040 -16.15471 -15.90050 -15.64992 -15.59154 -15.15423 -14.86969 -14.44699 -14.11960 -13.94063 -13.74615 -13.55681 -13.43171 -13.14875 -13.08826 -13.01472 -12.95601 -12.87438 -12.75176 -12.72638 -12.53262 -12.40605 -12.36860 -11.61012 -11.45511 -11.21361 -10.79063 -10.48314 -10.39980 -10.25158 -10.17832 -9.92728 -9.10836 -9.09816 -8.68314 -6.63953 -4.10766 -3.60156 -2.62136 -0.54790 -0.03573 1.89368 2.68703 2.89048 3.18452 3.21242 3.45179 3.74195 3.88098 4.09308 4.49041 4.52677 4.71003 4.82927 4.85273 4.88770 5.18515 5.26613 5.30060 5.62052 5.73510 6.01245 6.59489 7.25110 7.36394 7.82303 7.97275 9.46269 10.18406 Molecular weight = 312.05amu Principal moments of inertia in cm(-1) A = 0.022503 B = 0.003136 C = 0.002845 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1243.993300 B = 8927.675376 C = 9839.265172 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.528 6.528 2 C 0.557 3.443 3 N -0.697 5.697 4 C 0.229 3.771 5 C 0.156 3.844 6 N -0.644 5.644 7 C 0.480 3.520 8 O -0.588 6.588 9 O -0.061 6.061 10 N -0.465 5.465 11 C -0.107 4.107 12 C -0.029 4.029 13 C -0.111 4.111 14 C 0.385 3.615 15 F -0.139 7.139 16 F -0.168 7.168 17 F -0.163 7.163 18 F -0.170 7.170 19 F -0.161 7.161 20 C -0.115 4.115 21 C -0.007 4.007 22 H 0.417 0.583 23 H 0.089 0.911 24 H 0.090 0.910 25 H 0.186 0.814 26 H 0.187 0.813 27 H 0.186 0.814 28 H 0.191 0.809 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.153 -15.306 0.058 16.496 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 -0.406 6.406 2 C 0.342 3.658 3 N -0.349 5.349 4 C 0.105 3.895 5 C -0.119 4.119 6 N -0.423 5.423 7 C 0.228 3.772 8 O -0.480 6.480 9 O -0.108 6.108 10 N -0.217 5.217 11 C -0.110 4.110 12 C -0.048 4.048 13 C -0.129 4.129 14 C 0.379 3.621 15 F -0.139 7.139 16 F -0.166 7.166 17 F -0.161 7.161 18 F -0.168 7.168 19 F -0.159 7.159 20 C -0.132 4.132 21 C -0.025 4.025 22 H 0.256 0.744 23 H 0.107 0.893 24 H 0.108 0.892 25 H 0.203 0.797 26 H 0.204 0.796 27 H 0.203 0.797 28 H 0.207 0.793 Dipole moment (debyes) X Y Z Total from point charges -6.841 -14.908 0.050 16.402 hybrid contribution 1.577 -1.136 0.003 1.943 sum -5.264 -16.043 0.054 16.885 Atomic orbital electron populations 1.90842 1.12593 1.87126 1.50033 1.17619 0.87089 0.82837 0.78283 1.45827 1.12098 1.04925 1.72072 1.19096 0.90274 0.76816 1.03346 1.24730 0.92171 0.93468 1.01577 1.72254 1.06701 1.20943 1.42354 1.23037 0.87535 0.82811 0.83857 1.90854 1.13187 1.80610 1.63348 1.85316 1.13925 1.36987 1.74612 1.75726 1.07870 1.02786 1.35279 1.20688 0.93746 0.95648 1.00938 1.21766 0.92763 0.95293 0.94939 1.21696 1.05744 0.84537 1.00913 1.27088 0.79321 0.48249 1.07483 2.00000 1.39882 1.74057 1.99999 1.99920 1.33391 1.89748 1.93557 1.99921 1.58277 1.64599 1.93292 1.99920 1.33939 1.89720 1.93199 1.99921 1.58312 1.64510 1.93200 1.21722 0.88132 1.01921 1.01468 1.21500 1.01785 0.85533 0.93724 0.74392 0.89257 0.89238 0.79733 0.79619 0.79727 0.79255 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 845. 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 -0.53 -6.97 16.35 5.32 0.09 -6.88 15 2 C 0.56 5.95 7.77 -12.33 -0.10 5.86 15 3 N -0.70 -8.81 5.50 -62.43 -0.34 -9.16 15 4 C 0.23 3.62 6.30 -5.19 -0.03 3.58 15 5 C 0.16 3.39 8.02 -155.65 -1.25 2.15 15 6 N -0.64 -15.70 10.50 -14.53 -0.15 -15.86 15 7 C 0.48 13.55 9.62 53.45 0.51 14.07 15 8 O -0.59 -18.10 18.07 -19.16 -0.35 -18.44 15 9 O -0.06 -1.65 11.35 -7.38 -0.08 -1.73 15 10 N -0.47 -11.43 12.33 32.12 0.40 -11.04 15 11 C -0.11 -0.74 5.87 -104.96 -0.62 -1.36 15 12 C -0.03 -0.17 9.54 -39.19 -0.37 -0.54 15 13 C -0.11 -0.73 8.60 -39.64 -0.34 -1.07 15 14 C 0.38 3.27 4.83 -39.49 -0.19 3.08 15 15 F -0.14 -2.55 16.66 2.25 0.04 -2.52 15 16 F -0.17 -2.43 15.30 2.25 0.03 -2.39 15 17 F -0.16 -2.42 15.30 2.25 0.03 -2.38 15 18 F -0.17 -2.46 15.30 2.25 0.03 -2.42 15 19 F -0.16 -2.39 15.30 2.25 0.03 -2.36 15 20 C -0.11 -0.67 8.60 -39.64 -0.34 -1.01 15 21 C -0.01 -0.04 9.60 -39.19 -0.38 -0.41 15 22 H 0.42 5.15 5.70 -40.82 -0.23 4.92 15 23 H 0.09 1.32 8.14 -51.93 -0.42 0.90 15 24 H 0.09 1.33 8.14 -51.93 -0.42 0.90 15 25 H 0.19 0.89 6.41 -52.49 -0.34 0.56 15 26 H 0.19 1.09 7.38 -52.49 -0.39 0.70 15 27 H 0.19 0.85 7.38 -52.49 -0.39 0.47 15 28 H 0.19 0.68 7.65 -52.48 -0.40 0.28 15 LS Contribution 281.49 15.07 4.24 4.24 Total: -1.00 -36.16 281.49 -1.72 -37.87 By element: Atomic # 1 Polarization: 11.32 SS G_CDS: -2.59 Total: 8.73 kcal Atomic # 6 Polarization: 27.44 SS G_CDS: -3.10 Total: 24.34 kcal Atomic # 7 Polarization: -35.95 SS G_CDS: -0.10 Total: -36.05 kcal Atomic # 8 Polarization: -26.72 SS G_CDS: -0.34 Total: -27.06 kcal Atomic # 9 Polarization: -12.25 SS G_CDS: 0.18 Total: -12.07 kcal Total LS contribution 4.24 Total: 4.24 kcal Total: -36.16 -1.72 -37.87 kcal The number of atoms in the molecule is 28 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300025554542.mol2 29 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 377.083 kcal (2) G-P(sol) polarization free energy of solvation -36.155 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 340.927 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.718 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -37.873 kcal (6) G-S(sol) free energy of system = (1) + (5) 339.210 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 27.34 seconds