Wall clock time and date at job start Mon Jan 13 2020 18:39:38 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 1.47846 * 120.00135 * 2 1 4 4 C 1.39572 * 120.14508 * 352.22971 * 3 2 1 5 5 C 1.37955 * 119.85378 * 180.02562 * 4 3 2 6 6 C 1.38359 * 120.14813 * 0.02562 * 5 4 3 7 Xx 1.80994 * 119.85684 * 180.02562 * 6 5 4 8 7 F 7.66770 * 120.00193 * 359.97438 * 2 1 3 9 8 F 1.60994 * 90.00372 * 134.99730 * 7 6 5 10 9 F 1.61005 * 89.99939 * 314.99627 * 7 6 5 11 10 F 1.60999 * 90.00148 * 224.99771 * 7 6 5 12 11 F 1.60996 * 90.00164 * 44.99390 * 7 6 5 13 12 C 1.38362 * 120.28895 * 359.97404 * 6 5 4 14 13 C 1.37964 * 120.14426 * 359.72740 * 13 6 5 15 14 N 1.34781 * 119.99767 * 179.72333 * 2 1 3 16 15 C 1.47027 * 125.64677 * 185.30805 * 15 2 1 17 16 C 1.54319 * 107.27188 * 181.02528 * 16 15 2 18 17 C 1.55165 * 102.94264 * 22.18748 * 17 16 15 19 18 C 1.50698 * 111.00506 * 206.42746 * 18 17 16 20 19 N 1.32100 * 126.53724 * 60.31412 * 19 18 17 21 20 N 1.28934 * 107.64311 * 179.97438 * 20 19 18 22 21 N 1.28782 * 108.89360 * 359.97438 * 21 20 19 23 22 N 1.28939 * 108.89594 * 359.75142 * 22 21 20 24 23 C 1.47417 * 125.65049 * 5.00131 * 15 2 1 25 24 H 1.08008 * 120.07380 * 359.97438 * 4 3 2 26 25 H 1.08006 * 119.92657 * 180.02562 * 5 4 3 27 26 H 1.08001 * 119.92707 * 179.97438 * 13 6 5 28 27 H 1.07998 * 120.06882 * 180.02562 * 14 13 6 29 28 H 1.09006 * 109.88120 * 300.44288 * 16 15 2 30 29 H 1.08996 * 109.88432 * 61.59919 * 16 15 2 31 30 H 1.08990 * 110.72656 * 140.55575 * 17 16 15 32 31 H 1.08999 * 110.71847 * 263.82993 * 17 16 15 33 32 H 1.09000 * 110.99689 * 82.61520 * 18 17 16 34 33 H 1.09002 * 110.65943 * 274.74291 * 24 15 2 35 34 H 1.09002 * 110.18133 * 37.13277 * 24 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 1.9548 1.2804 0.0000 4 6 1.2696 2.4853 -0.1632 5 6 1.9655 3.6765 -0.1628 6 6 3.3397 3.6785 -0.0016 7 9 5.0496 6.6403 -0.0030 8 9 5.0892 4.7584 1.2795 9 9 3.4002 5.7335 -1.2827 10 9 5.3541 4.6054 -0.9767 11 9 3.1352 5.8865 0.9735 12 6 4.0250 2.4875 0.1607 13 6 3.3403 1.2897 0.1683 14 7 1.8894 -1.1673 0.0056 15 6 3.3481 -1.3140 0.1169 16 6 3.6629 -2.8234 0.0529 17 6 2.4146 -3.4090 -0.6586 18 6 2.1985 -4.8494 -0.2721 19 7 1.9813 -5.3128 0.9457 20 7 1.8470 -6.5922 0.8588 21 7 1.9729 -6.9419 -0.3742 22 7 2.1836 -5.8887 -1.0876 23 6 1.2855 -2.5085 -0.0923 24 1 0.1971 2.4852 -0.2903 25 1 1.4364 4.6097 -0.2885 26 1 5.0977 2.4958 0.2856 27 1 3.8764 0.3608 0.2954 28 1 3.8367 -0.7980 -0.7097 29 1 3.6906 -0.9037 1.0668 30 1 4.5626 -3.0052 -0.5349 31 1 3.7656 -3.2387 1.0554 32 1 2.4970 -3.3050 -1.7405 33 1 0.9745 -2.8629 0.8904 34 1 0.4365 -2.4896 -0.7758 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 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 REAL300020193301.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 18:39:38 Heat of formation + Delta-G solvation = 449.555371 kcal Electronic energy + Delta-G solvation = -30519.017220 eV Core-core repulsion = 25078.814866 eV Total energy + Delta-G solvation = -5440.202354 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 336.093 amu Computer time = 20.75 seconds Orbital eigenvalues (eV) -43.24487 -43.12141 -43.00993 -42.94639 -42.68905 -41.50280 -41.19842 -39.46416 -37.71989 -33.49026 -32.42275 -31.68659 -30.72784 -29.99212 -28.17874 -25.38078 -24.09623 -22.91779 -22.07601 -20.85086 -20.53448 -19.35544 -18.06855 -17.03467 -16.56041 -16.25261 -15.73326 -15.39147 -14.93902 -14.83809 -14.30660 -14.20224 -14.02897 -13.80763 -13.72641 -13.62962 -13.40629 -13.37092 -13.13695 -13.03319 -13.01527 -12.91826 -12.78672 -12.68892 -12.61809 -12.49584 -12.45821 -11.97563 -11.29870 -11.22688 -11.20411 -10.93305 -10.77599 -10.52392 -10.48835 -10.46241 -10.22271 -10.14938 -9.06098 -8.98199 -8.51241 -8.50286 -7.82817 -4.18318 -3.68476 -2.72201 -0.64770 -0.14858 1.78490 2.39027 2.73473 3.07015 3.33443 3.55260 3.74811 3.77901 3.98866 4.27470 4.39481 4.43597 4.63429 4.69229 4.72683 4.74564 4.89725 5.00119 5.10433 5.18469 5.25246 5.45348 5.63234 5.77403 5.93036 5.95129 6.14148 6.36118 7.06745 7.30825 7.59763 7.83510 7.89127 8.43214 11.19797 Molecular weight = 336.09amu Principal moments of inertia in cm(-1) A = 0.027530 B = 0.002535 C = 0.002425 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1016.810540 B =11041.090709 C =11542.883422 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.520 6.520 2 C 0.572 3.428 3 C -0.105 4.105 4 C -0.009 4.009 5 C -0.117 4.117 6 C 0.390 3.610 7 F -0.133 7.133 8 F -0.168 7.168 9 F -0.170 7.170 10 F -0.168 7.168 11 F -0.171 7.171 12 C -0.113 4.113 13 C -0.074 4.074 14 N -0.601 5.601 15 C 0.077 3.923 16 C -0.122 4.122 17 C 0.020 3.980 18 C 0.058 3.942 19 N -0.383 5.383 20 N -0.194 5.194 21 N -0.194 5.194 22 N -0.385 5.385 23 C 0.118 3.882 24 H 0.190 0.810 25 H 0.190 0.810 26 H 0.190 0.810 27 H 0.212 0.788 28 H 0.084 0.916 29 H 0.085 0.915 30 H 0.087 0.913 31 H 0.091 0.909 32 H 0.093 0.907 33 H 0.089 0.911 34 H 0.081 0.919 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.954 19.898 -0.782 20.131 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 -0.397 6.397 2 C 0.359 3.641 3 C -0.108 4.108 4 C -0.027 4.027 5 C -0.134 4.134 6 C 0.384 3.616 7 F -0.133 7.133 8 F -0.167 7.167 9 F -0.169 7.169 10 F -0.167 7.167 11 F -0.169 7.169 12 C -0.130 4.130 13 C -0.091 4.091 14 N -0.333 5.333 15 C -0.045 4.045 16 C -0.161 4.161 17 C -0.003 4.003 18 C -0.224 4.224 19 N -0.248 5.248 20 N -0.185 5.185 21 N -0.186 5.186 22 N -0.249 5.249 23 C -0.004 4.004 24 H 0.207 0.793 25 H 0.207 0.793 26 H 0.207 0.793 27 H 0.227 0.773 28 H 0.102 0.898 29 H 0.103 0.897 30 H 0.105 0.895 31 H 0.109 0.891 32 H 0.111 0.889 33 H 0.108 0.892 34 H 0.100 0.900 Dipole moment (debyes) X Y Z Total from point charges 2.065 18.824 -0.500 18.943 hybrid contribution 0.972 2.190 -0.232 2.408 sum 3.037 21.014 -0.732 21.245 Atomic orbital electron populations 1.90868 1.12505 1.86418 1.49882 1.17293 0.86652 0.81796 0.78392 1.20642 0.93977 0.95494 1.00696 1.21544 1.01696 0.85538 0.93931 1.21845 0.88313 1.02161 1.01114 1.27275 0.79661 0.47481 1.07185 2.00000 1.99415 1.98666 1.15249 1.99922 1.97852 1.94428 1.24462 1.99920 1.94747 1.96241 1.25960 1.99920 1.93050 1.86475 1.37223 1.99921 1.83470 1.97095 1.36395 1.21969 1.05969 0.84377 1.00722 1.23400 0.93629 0.96290 0.95780 1.48422 1.08157 1.06354 1.70381 1.22724 0.80887 0.99661 1.01183 1.22761 0.98805 0.91068 1.03442 1.20043 0.93089 0.87626 0.99506 1.24690 1.12567 0.95664 0.89492 1.74569 1.21911 1.04822 1.23451 1.77977 1.20907 1.04720 1.14902 1.77989 1.20137 1.21919 0.98520 1.74648 1.22252 0.96419 1.31577 1.22530 0.96496 0.78273 1.03070 0.79333 0.79325 0.79342 0.77262 0.89814 0.89712 0.89471 0.89064 0.88908 0.89237 0.90016 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 445. 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 -7.13 16.67 5.32 0.09 -7.04 16 2 C 0.57 5.81 7.81 -12.33 -0.10 5.71 16 3 C -0.10 -0.64 5.87 -104.97 -0.62 -1.25 16 4 C -0.01 -0.04 9.59 -39.19 -0.38 -0.42 16 5 C -0.12 -0.60 8.60 -39.64 -0.34 -0.94 16 6 C 0.39 2.91 4.83 -39.49 -0.19 2.72 16 7 F -0.13 -2.32 16.66 2.25 0.04 -2.29 16 8 F -0.17 -2.31 15.30 2.25 0.03 -2.27 16 9 F -0.17 -2.34 15.30 2.25 0.03 -2.30 16 10 F -0.17 -2.30 15.30 2.25 0.03 -2.26 16 11 F -0.17 -2.35 15.30 2.25 0.03 -2.32 16 12 C -0.11 -0.55 8.60 -39.64 -0.34 -0.89 16 13 C -0.07 -0.30 8.60 -39.18 -0.34 -0.63 16 14 N -0.60 -6.40 3.32 -175.09 -0.58 -6.98 16 15 C 0.08 0.57 4.87 -3.06 -0.01 0.56 16 16 C -0.12 -1.44 6.41 -24.89 -0.16 -1.60 16 17 C 0.02 0.33 3.59 -89.50 -0.32 0.01 16 18 C 0.06 1.39 7.02 -156.72 -1.10 0.29 16 19 N -0.38 -10.14 12.17 32.44 0.39 -9.75 16 20 N -0.19 -5.67 13.47 60.35 0.81 -4.86 16 21 N -0.19 -5.75 13.47 60.35 0.81 -4.93 16 22 N -0.38 -10.56 12.43 32.44 0.40 -10.16 16 23 C 0.12 1.76 6.35 -2.42 -0.02 1.75 16 24 H 0.19 0.66 7.67 -52.48 -0.40 0.26 16 25 H 0.19 0.77 7.38 -52.48 -0.39 0.39 16 26 H 0.19 0.70 7.38 -52.49 -0.39 0.31 16 27 H 0.21 0.49 2.77 -57.16 -0.16 0.33 16 28 H 0.08 0.35 6.67 -51.93 -0.35 0.01 16 29 H 0.09 0.40 6.80 -51.93 -0.35 0.05 16 30 H 0.09 0.89 8.14 -51.93 -0.42 0.47 16 31 H 0.09 1.27 8.02 -51.93 -0.42 0.85 16 32 H 0.09 1.43 8.14 -51.93 -0.42 1.01 16 33 H 0.09 1.54 7.82 -51.93 -0.41 1.13 16 34 H 0.08 1.27 8.08 -51.93 -0.42 0.85 16 LS Contribution 310.39 15.07 4.68 4.68 Total: -1.00 -38.30 310.39 -1.25 -39.55 By element: Atomic # 1 Polarization: 9.78 SS G_CDS: -4.12 Total: 5.66 kcal Atomic # 6 Polarization: 9.20 SS G_CDS: -3.91 Total: 5.29 kcal Atomic # 7 Polarization: -38.53 SS G_CDS: 1.84 Total: -36.68 kcal Atomic # 8 Polarization: -7.13 SS G_CDS: 0.09 Total: -7.04 kcal Atomic # 9 Polarization: -11.62 SS G_CDS: 0.18 Total: -11.44 kcal Total LS contribution 4.68 Total: 4.68 kcal Total: -38.30 -1.25 -39.55 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. REAL300020193301.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 489.101 kcal (2) G-P(sol) polarization free energy of solvation -38.297 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 450.804 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.249 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -39.546 kcal (6) G-S(sol) free energy of system = (1) + (5) 449.555 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.75 seconds