Wall clock time and date at job start Mon Jan 13 2020 19:02:05 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 1.21546 * 1 3 3 C 1.47844 * 120.00072 * 2 1 4 4 C 1.39579 * 120.14572 * 220.96416 * 3 2 1 5 5 C 1.37963 * 119.85278 * 180.02562 * 4 3 2 6 6 C 1.38360 * 120.14238 * 0.02562 * 5 4 3 7 Xx 1.81002 * 119.84953 * 179.97438 * 6 5 4 8 7 F 7.66765 * 120.00412 * 0.02562 * 2 1 3 9 8 F 1.61004 * 89.99667 * 134.99701 * 7 6 5 10 9 F 1.60993 * 90.00141 * 314.99952 * 7 6 5 11 10 F 1.60996 * 89.99868 * 224.99736 * 7 6 5 12 11 F 1.61003 * 89.99940 * 45.00128 * 7 6 5 13 12 C 1.38351 * 120.29481 * 359.97438 * 6 5 4 14 13 C 1.37962 * 120.14537 * 359.72540 * 13 6 5 15 14 N 1.34781 * 119.99788 * 179.72748 * 2 1 3 16 15 C 1.46928 * 120.62934 * 186.09583 * 15 2 1 17 16 C 1.53188 * 108.77566 * 126.39266 * 16 15 2 18 17 C 1.53039 * 109.31039 * 54.63840 * 17 16 15 19 18 O 1.42903 * 109.46089 * 58.65102 * 18 17 16 20 19 C 1.50702 * 109.45811 * 178.62701 * 18 17 16 21 20 N 1.32092 * 126.53741 * 5.30927 * 20 18 17 22 21 N 1.28939 * 107.64887 * 179.97438 * 21 20 18 23 22 N 1.28793 * 108.88708 * 359.97438 * 22 21 20 24 23 N 1.28935 * 108.89322 * 359.75495 * 23 22 21 25 24 C 1.53045 * 109.53680 * 298.63054 * 18 17 16 26 25 C 1.46920 * 120.63326 * 5.82075 * 15 2 1 27 26 H 1.07998 * 120.07414 * 359.97438 * 4 3 2 28 27 H 1.07995 * 119.92272 * 179.97438 * 5 4 3 29 28 H 1.08003 * 119.92845 * 179.97438 * 13 6 5 30 29 H 1.08000 * 120.07370 * 179.97438 * 14 13 6 31 30 H 1.09005 * 109.58613 * 246.18600 * 16 15 2 32 31 H 1.09005 * 109.58353 * 6.60264 * 16 15 2 33 32 H 1.09007 * 109.49593 * 174.58334 * 17 16 15 34 33 H 1.08993 * 109.50012 * 294.68503 * 17 16 15 35 34 H 0.96707 * 113.99628 * 180.02562 * 19 18 17 36 35 H 1.08999 * 109.49971 * 181.31378 * 25 18 17 37 36 H 1.08994 * 109.49635 * 301.41938 * 25 18 17 38 37 H 1.09001 * 109.65722 * 353.53991 * 26 15 2 39 38 H 1.08997 * 109.26354 * 113.80325 * 26 15 2 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 1.9547 1.2804 0.0000 4 6 3.0945 1.4317 -0.7913 5 6 3.7800 2.6289 -0.7863 6 6 3.3402 3.6781 0.0013 7 9 5.0498 6.6401 0.0030 8 9 2.8555 6.0489 -0.1103 9 9 5.6364 4.4414 0.1149 10 9 4.1480 5.3007 1.6083 11 9 4.3439 5.1896 -1.6038 12 6 2.2112 3.5347 0.7879 13 6 1.5129 2.3448 0.7874 14 7 1.8893 -1.1672 0.0056 15 6 3.3523 -1.1864 0.1399 16 6 3.7286 -2.1087 1.3037 17 6 3.0998 -3.4861 1.0815 18 8 3.5611 -4.0256 -0.1588 19 6 3.4955 -4.4062 2.2075 20 7 4.1813 -4.0775 3.2875 21 7 4.3127 -5.1403 4.0057 22 7 3.7304 -6.1216 3.4085 23 7 3.2170 -5.6939 2.3058 24 6 1.5756 -3.3530 1.0440 25 6 1.1744 -2.4450 -0.1166 26 1 3.4395 0.6131 -1.4055 27 1 4.6623 2.7471 -1.3978 28 1 1.8733 4.3573 1.4007 29 1 0.6320 2.2339 1.4022 30 1 3.7990 -1.5598 -0.7816 31 1 3.7140 -0.1779 0.3411 32 1 4.8130 -2.2076 1.3536 33 1 3.3580 -1.6860 2.2374 34 1 3.2020 -4.8995 -0.3654 35 1 1.1275 -4.3374 0.9091 36 1 1.2253 -2.9184 1.9802 37 1 0.0993 -2.2678 -0.0872 38 1 1.4431 -2.9185 -1.0608 RHF calculation, no. of doubly occupied orbitals= 69 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 REAL300019789256.mol2 39 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 19:02:05 Heat of formation + Delta-G solvation = 385.306770 kcal Electronic energy + Delta-G solvation = -35741.651927 eV Core-core repulsion = 29824.443734 eV Total energy + Delta-G solvation = -5917.208193 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 366.108 amu Computer time = 13.14 seconds Orbital eigenvalues (eV) -43.55107 -43.50955 -42.91521 -42.65039 -42.59581 -41.49907 -41.21746 -39.61412 -38.16897 -35.57629 -32.88657 -32.38630 -31.81504 -30.97951 -30.59835 -29.25901 -25.76738 -24.28685 -23.87186 -23.21399 -21.50516 -20.59984 -20.21580 -19.55031 -18.05861 -17.05656 -16.51789 -16.37767 -16.01124 -15.59176 -15.40185 -14.90542 -14.87778 -14.52664 -14.39182 -14.29709 -14.00832 -13.93770 -13.92768 -13.63874 -13.49732 -13.39909 -13.28665 -13.05606 -12.89380 -12.68601 -12.60293 -12.49060 -12.42517 -12.35984 -12.27172 -12.17032 -11.76956 -11.45854 -11.32373 -11.15880 -11.11960 -10.80714 -10.52916 -10.40652 -10.31287 -10.15213 -10.03694 -9.81007 -9.12340 -8.80248 -8.53511 -8.50784 -7.88040 -4.20524 -3.85816 -2.54110 -0.49398 -0.07775 1.86956 2.34955 2.64278 3.19854 3.44621 3.63018 3.82192 3.84809 3.98636 4.38943 4.41119 4.56178 4.67400 4.75556 4.77762 4.83632 4.94251 4.98598 5.01899 5.11945 5.23702 5.27086 5.31636 5.52242 5.64705 5.77497 5.82642 6.11584 6.19524 6.35631 6.45170 6.97431 7.27962 7.60484 7.82759 7.86261 7.97302 8.42289 11.18236 Molecular weight = 366.11amu Principal moments of inertia in cm(-1) A = 0.015707 B = 0.002531 C = 0.002368 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1782.170536 B =11061.293957 C =11821.357040 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.524 6.524 2 C 0.559 3.441 3 C -0.104 4.104 4 C -0.041 4.041 5 C -0.113 4.113 6 C 0.379 3.621 7 F -0.010 7.010 8 F -0.124 7.124 9 F -0.176 7.176 10 F -0.232 7.232 11 F -0.227 7.227 12 C -0.111 4.111 13 C -0.017 4.017 14 N -0.592 5.592 15 C 0.096 3.904 16 C -0.104 4.104 17 C 0.252 3.748 18 O -0.559 6.559 19 C 0.027 3.973 20 N -0.377 5.377 21 N -0.194 5.194 22 N -0.193 5.193 23 N -0.384 5.384 24 C -0.151 4.151 25 C 0.120 3.880 26 H 0.183 0.817 27 H 0.186 0.814 28 H 0.183 0.817 29 H 0.184 0.816 30 H 0.089 0.911 31 H 0.085 0.915 32 H 0.090 0.910 33 H 0.084 0.916 34 H 0.381 0.619 35 H 0.087 0.913 36 H 0.074 0.926 37 H 0.095 0.905 38 H 0.080 0.920 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.704 16.166 -11.917 20.878 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 -0.401 6.401 2 C 0.346 3.654 3 C -0.108 4.108 4 C -0.059 4.059 5 C -0.131 4.131 6 C 0.372 3.628 7 F -0.010 7.010 8 F -0.123 7.123 9 F -0.174 7.174 10 F -0.229 7.229 11 F -0.224 7.224 12 C -0.129 4.129 13 C -0.035 4.035 14 N -0.324 5.324 15 C -0.026 4.026 16 C -0.143 4.143 17 C 0.208 3.792 18 O -0.364 6.364 19 C -0.256 4.256 20 N -0.243 5.243 21 N -0.186 5.186 22 N -0.185 5.185 23 N -0.250 5.250 24 C -0.190 4.190 25 C -0.002 4.002 26 H 0.200 0.800 27 H 0.203 0.797 28 H 0.201 0.799 29 H 0.201 0.799 30 H 0.107 0.893 31 H 0.103 0.897 32 H 0.108 0.892 33 H 0.103 0.897 34 H 0.229 0.771 35 H 0.105 0.895 36 H 0.093 0.907 37 H 0.113 0.887 38 H 0.099 0.901 Dipole moment (debyes) X Y Z Total from point charges -5.731 15.998 -11.122 20.310 hybrid contribution 0.362 1.046 -0.398 1.176 sum -5.370 17.044 -11.520 21.261 Atomic orbital electron populations 1.90852 1.12595 1.86676 1.49945 1.17791 0.86958 0.82834 0.77863 1.20608 0.95859 0.96342 0.97943 1.21759 0.92103 0.93820 0.98238 1.21705 1.04082 0.87018 1.00244 1.26940 0.81807 0.53003 1.01082 1.99967 1.99653 1.02439 1.98948 1.99956 1.99285 1.97995 1.15043 1.99916 1.96295 1.21746 1.99475 1.99926 1.85238 1.90560 1.47147 1.99927 1.68913 1.90130 1.63459 1.21767 0.91368 0.99991 0.99735 1.21437 0.98563 0.86411 0.97138 1.48124 1.08313 1.05820 1.70144 1.22253 0.78642 1.00782 1.00934 1.21702 1.02751 0.92259 0.97556 1.18619 0.90793 0.89936 0.79813 1.86357 1.73826 1.38140 1.38069 1.25728 1.07029 0.93338 0.99490 1.74580 1.19961 1.25169 1.04570 1.77974 1.21235 0.94086 1.25282 1.77959 1.13258 1.25036 1.02231 1.74524 1.24269 1.09928 1.16237 1.22446 0.96884 1.00733 0.98972 1.21623 0.97692 0.81655 0.99193 0.80018 0.79742 0.79943 0.79911 0.89306 0.89708 0.89171 0.89694 0.77056 0.89450 0.90733 0.88712 0.90136 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 203. 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 -0.52 -6.62 16.36 5.33 0.09 -6.53 16 2 C 0.56 5.37 7.31 -12.33 -0.09 5.28 16 3 C -0.10 -0.66 5.09 -104.97 -0.53 -1.20 16 4 C -0.04 -0.19 7.40 -39.18 -0.29 -0.48 16 5 C -0.11 -0.64 8.60 -39.64 -0.34 -0.98 16 6 C 0.38 3.06 4.83 -39.49 -0.19 2.87 16 7 F -0.01 -0.16 16.66 2.25 0.04 -0.12 16 8 F -0.12 -1.59 15.29 2.25 0.03 -1.55 16 9 F -0.18 -2.49 15.30 2.25 0.03 -2.45 16 10 F -0.23 -3.30 15.30 2.25 0.03 -3.27 16 11 F -0.23 -3.11 15.30 2.25 0.03 -3.08 16 12 C -0.11 -0.64 8.60 -39.64 -0.34 -0.98 16 13 C -0.02 -0.09 9.65 -39.18 -0.38 -0.47 16 14 N -0.59 -5.93 2.98 -174.17 -0.52 -6.45 16 15 C 0.10 0.90 4.68 -3.71 -0.02 0.88 16 16 C -0.10 -1.52 4.63 -26.61 -0.12 -1.64 16 17 C 0.25 4.37 0.94 -91.73 -0.09 4.28 16 18 O -0.56 -8.87 11.70 -35.23 -0.41 -9.29 16 19 C 0.03 0.65 6.86 -156.73 -1.07 -0.43 16 20 N -0.38 -10.34 11.78 32.44 0.38 -9.95 16 21 N -0.19 -5.79 13.47 60.35 0.81 -4.98 16 22 N -0.19 -5.75 13.47 60.35 0.81 -4.94 16 23 N -0.38 -10.41 12.43 32.44 0.40 -10.01 16 24 C -0.15 -2.23 5.05 -26.85 -0.14 -2.36 16 25 C 0.12 1.34 6.17 -3.96 -0.02 1.32 16 26 H 0.18 0.45 6.69 -52.49 -0.35 0.10 16 27 H 0.19 0.88 7.38 -52.49 -0.39 0.50 16 28 H 0.18 0.87 7.38 -52.48 -0.39 0.48 16 29 H 0.18 0.67 8.06 -52.49 -0.42 0.25 16 30 H 0.09 0.75 7.80 -51.93 -0.40 0.35 16 31 H 0.08 0.57 4.80 -51.93 -0.25 0.32 16 32 H 0.09 1.44 8.14 -51.93 -0.42 1.01 16 33 H 0.08 1.33 8.14 -51.93 -0.42 0.90 16 34 H 0.38 5.59 9.04 45.56 0.41 6.00 16 35 H 0.09 1.33 8.14 -51.93 -0.42 0.91 16 36 H 0.07 1.21 8.14 -51.93 -0.42 0.79 16 37 H 0.09 1.07 7.00 -51.93 -0.36 0.71 16 38 H 0.08 0.81 7.81 -51.93 -0.41 0.40 16 LS Contribution 338.36 15.07 5.10 5.10 Total: -1.00 -37.69 338.36 -1.04 -38.73 By element: Atomic # 1 Polarization: 16.96 SS G_CDS: -4.25 Total: 12.71 kcal Atomic # 6 Polarization: 9.72 SS G_CDS: -3.63 Total: 6.09 kcal Atomic # 7 Polarization: -38.23 SS G_CDS: 1.89 Total: -36.34 kcal Atomic # 8 Polarization: -15.50 SS G_CDS: -0.33 Total: -15.82 kcal Atomic # 9 Polarization: -10.66 SS G_CDS: 0.18 Total: -10.48 kcal Total LS contribution 5.10 Total: 5.10 kcal Total: -37.69 -1.04 -38.73 kcal The number of atoms in the molecule is 38 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. REAL300019789256.mol2 39 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 424.037 kcal (2) G-P(sol) polarization free energy of solvation -37.695 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 386.343 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.036 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -38.731 kcal (6) G-S(sol) free energy of system = (1) + (5) 385.307 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.14 seconds