Wall clock time and date at job start Tue Jan 14 2020 12:10:53 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 C 2 2 C 1.52996 * 1 3 3 C 1.53198 * 109.49576 * 2 1 4 4 N 1.46923 * 108.77635 * 65.31825 * 3 2 1 5 5 C 1.34775 * 120.63070 * 233.58878 * 4 3 2 6 6 O 1.21585 * 119.99912 * 355.31097 * 5 4 3 7 7 N 1.34772 * 120.00081 * 175.31789 * 5 4 3 8 8 C 1.39942 * 120.00285 * 187.11913 * 7 5 4 9 9 C 1.38865 * 120.06809 * 33.55506 * 8 7 5 10 10 C 1.38110 * 119.93396 * 179.97438 * 9 8 7 11 11 C 1.38284 * 120.06777 * 0.02562 * 10 9 8 12 Xx 1.80998 * 119.92999 * 179.97438 * 11 10 9 13 12 F 9.67261 * 107.19002 * 160.39934 * 4 1 2 14 13 F 1.61001 * 89.99743 * 135.00265 * 12 11 10 15 14 F 1.61001 * 90.00257 * 315.00265 * 12 11 10 16 15 F 1.61004 * 90.00103 * 224.99992 * 12 11 10 17 16 F 1.61002 * 89.99987 * 45.00598 * 12 11 10 18 17 C 1.38282 * 120.14167 * 359.97438 * 11 10 9 19 18 C 1.38120 * 120.06754 * 359.78822 * 18 11 10 20 19 C 1.46926 * 118.73755 * 53.60730 * 4 3 2 21 20 C 1.53192 * 108.77842 * 306.39048 * 20 4 3 22 21 C 1.53037 * 109.50069 * 119.83643 * 2 1 3 23 22 C 1.50706 * 109.45821 * 61.43449 * 22 2 1 24 23 O 1.21923 * 120.00084 * 239.93272 * 23 22 2 25 24 O 1.21921 * 119.99712 * 59.93313 * 23 22 2 26 25 H 1.09004 * 109.47333 * 300.16282 * 1 2 3 27 26 H 1.08999 * 109.47678 * 60.16148 * 1 2 3 28 27 H 1.08992 * 109.47204 * 180.16080 * 1 2 3 29 28 H 1.09000 * 109.49687 * 239.90632 * 2 1 3 30 29 H 1.09004 * 109.58227 * 185.10758 * 3 2 1 31 30 H 1.09001 * 109.58589 * 305.52766 * 3 2 1 32 31 H 0.97003 * 120.00132 * 7.12433 * 7 5 4 33 32 H 1.08006 * 120.03589 * 359.96378 * 9 8 7 34 33 H 1.08000 * 119.96924 * 179.97438 * 10 9 8 35 34 H 1.07995 * 119.96844 * 180.02562 * 18 11 10 36 35 H 1.07996 * 120.03602 * 180.02562 * 19 18 11 37 36 H 1.08995 * 109.58979 * 66.18151 * 20 4 3 38 37 H 1.09002 * 109.58458 * 186.60372 * 20 4 3 39 38 H 1.08992 * 109.50075 * 174.58833 * 21 20 4 40 39 H 1.08999 * 109.49816 * 294.69064 * 21 20 4 41 40 H 1.08998 * 109.46225 * 181.39422 * 22 2 1 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0412 1.4441 0.0000 4 7 1.6515 2.0838 1.2640 5 6 0.9747 3.2493 1.2636 6 8 0.7553 3.8246 0.2152 7 7 0.5412 3.7771 2.4255 8 6 -0.2873 4.9049 2.4157 9 6 -1.2045 5.0856 1.3889 10 6 -2.0211 6.1995 1.3823 11 6 -1.9256 7.1345 2.3966 12 9 -3.9513 9.8900 2.3734 13 9 -3.3011 8.3835 3.9510 14 9 -2.6931 8.8029 0.8168 15 9 -1.7357 9.5231 2.7531 16 9 -4.2586 7.6634 2.0148 17 6 -1.0133 6.9575 3.4206 18 6 -0.1973 5.8433 3.4354 19 6 2.0140 1.4290 2.5283 20 6 1.5030 -0.0150 2.5000 21 6 2.0408 -0.7177 1.2514 22 6 1.5679 -2.1486 1.2377 23 8 0.8660 -2.5674 2.1424 24 8 1.8873 -2.8874 0.3219 25 1 -0.3634 0.5164 0.8885 26 1 -0.3634 0.5113 -0.8914 27 1 -0.3633 -1.0276 0.0029 28 1 1.8938 -0.5152 -0.8890 29 1 3.1274 1.4472 -0.0914 30 1 1.6006 1.9877 -0.8358 31 1 0.8034 3.3753 3.2685 32 1 -1.2791 4.3560 0.5961 33 1 -2.7343 6.3408 0.5837 34 1 -0.9414 7.6894 4.2115 35 1 0.5148 5.7054 4.2356 36 1 3.0979 1.4308 2.6431 37 1 1.5554 1.9626 3.3608 38 1 1.8481 -0.5405 3.3903 39 1 0.4133 -0.0148 2.4764 40 1 3.1305 -0.6957 1.2633 RHF calculation, no. of doubly occupied orbitals= 68 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. 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 REAL300013477283.mol2 41 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 12:10:53 Heat of formation + Delta-G solvation = 253.896515 kcal Electronic energy + Delta-G solvation = -34514.975821 eV Core-core repulsion = 28726.117073 eV Total energy + Delta-G solvation = -5788.858748 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 355.122 amu Computer time = 10.32 seconds Orbital eigenvalues (eV) -43.39899 -43.35851 -42.77625 -42.55501 -42.43033 -41.58774 -40.04335 -38.42393 -36.43061 -35.53111 -33.21691 -32.42256 -32.31496 -31.19108 -30.01843 -26.70693 -25.75011 -24.11290 -23.10646 -22.58865 -21.01686 -19.39970 -19.08344 -18.08444 -17.22630 -16.44450 -16.08537 -15.94383 -15.46289 -15.06742 -14.69469 -14.63431 -14.52188 -14.21023 -14.18919 -14.02856 -13.91177 -13.80868 -13.64370 -13.42231 -13.24997 -13.18035 -12.89588 -12.72400 -12.56712 -12.56011 -12.52114 -12.32692 -12.22640 -12.04984 -12.02504 -11.72981 -11.42449 -11.32417 -11.23466 -11.17158 -10.93321 -10.74188 -10.59038 -10.19517 -9.94129 -9.86013 -9.81132 -9.21551 -8.69983 -7.70047 -7.59031 -7.07470 -4.08172 -3.72637 -2.30989 -0.07642 0.11183 1.97742 2.34215 2.85059 3.29689 3.42006 3.65597 3.93627 3.96381 4.50513 4.66323 4.76411 4.94618 4.99665 5.05550 5.18054 5.20014 5.27559 5.36922 5.42067 5.44705 5.61254 5.82945 5.87642 5.90520 6.01199 6.09798 6.16135 6.28893 6.38610 6.42827 6.73034 6.76960 6.87592 6.93422 7.03535 7.40720 8.03383 10.49513 10.86872 Molecular weight = 355.12amu Principal moments of inertia in cm(-1) A = 0.024088 B = 0.002274 C = 0.002256 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1162.107028 B =12309.925967 C =12410.133528 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.136 4.136 2 C -0.086 4.086 3 C 0.132 3.868 4 N -0.605 5.605 5 C 0.705 3.295 6 O -0.571 6.571 7 N -0.684 5.684 8 C 0.207 3.793 9 C -0.078 4.078 10 C -0.081 4.081 11 C 0.341 3.659 12 F -0.020 7.020 13 F -0.242 7.242 14 F -0.220 7.220 15 F -0.129 7.129 16 F -0.180 7.180 17 C -0.081 4.081 18 C -0.109 4.109 19 C 0.105 3.895 20 C -0.108 4.108 21 C -0.152 4.152 22 C 0.499 3.501 23 O -0.697 6.697 24 O -0.700 6.700 25 H 0.048 0.952 26 H 0.044 0.956 27 H 0.062 0.938 28 H 0.088 0.912 29 H 0.068 0.932 30 H 0.092 0.908 31 H 0.417 0.583 32 H 0.184 0.816 33 H 0.180 0.820 34 H 0.179 0.821 35 H 0.176 0.824 36 H 0.074 0.926 37 H 0.067 0.933 38 H 0.076 0.924 39 H 0.071 0.929 40 H 0.063 0.937 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.113 19.599 5.783 20.435 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 C -0.193 4.193 2 C -0.105 4.105 3 C 0.010 3.990 4 N -0.339 5.339 5 C 0.408 3.592 6 O -0.449 6.449 7 N -0.333 5.333 8 C 0.108 3.892 9 C -0.098 4.098 10 C -0.100 4.100 11 C 0.333 3.667 12 F -0.019 7.019 13 F -0.239 7.239 14 F -0.217 7.217 15 F -0.128 7.128 16 F -0.178 7.178 17 C -0.100 4.100 18 C -0.130 4.130 19 C -0.018 4.018 20 C -0.146 4.146 21 C -0.173 4.173 22 C 0.335 3.665 23 O -0.613 6.613 24 O -0.616 6.616 25 H 0.067 0.933 26 H 0.063 0.937 27 H 0.081 0.919 28 H 0.106 0.894 29 H 0.086 0.914 30 H 0.111 0.889 31 H 0.258 0.742 32 H 0.201 0.799 33 H 0.197 0.803 34 H 0.196 0.804 35 H 0.193 0.807 36 H 0.092 0.908 37 H 0.086 0.914 38 H 0.094 0.906 39 H 0.090 0.910 40 H 0.082 0.918 Dipole moment (debyes) X Y Z Total from point charges -0.078 19.449 4.978 20.076 hybrid contribution -0.438 1.185 0.561 1.382 sum -0.515 20.634 5.539 21.371 Atomic orbital electron populations 1.21735 0.95184 1.02311 1.00114 1.21265 0.96467 0.92929 0.99813 1.21825 0.99455 0.93609 0.84146 1.47409 1.57086 1.20250 1.09166 1.15765 0.79009 0.81393 0.83068 1.90953 1.62629 1.61465 1.29806 1.42985 1.50962 1.29091 1.10294 1.17851 0.89427 0.87265 0.94684 1.21417 0.91737 0.95680 1.00982 1.21603 1.00822 0.88675 0.98872 1.26615 0.79928 0.60931 0.99260 1.99966 1.99680 1.03266 1.99026 1.99924 1.74945 1.80728 1.68301 1.99927 1.86419 1.92625 1.42733 1.99954 1.97673 1.96246 1.18925 1.99916 1.96860 1.21869 1.99176 1.21410 0.91604 0.98618 0.98353 1.20923 1.00597 0.89612 1.01823 1.21966 1.00532 0.95532 0.83772 1.21673 1.01834 0.91303 0.99820 1.22316 0.99795 1.02269 0.92890 1.18055 0.79614 0.85155 0.83711 1.90620 1.47505 1.78608 1.44564 1.90635 1.67371 1.59860 1.43726 0.93313 0.93734 0.91921 0.89403 0.91358 0.88935 0.74206 0.79871 0.80302 0.80402 0.80712 0.90823 0.91450 0.90555 0.91019 0.91838 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 157. 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 C -0.14 -2.49 8.47 37.16 0.31 -2.17 16 2 C -0.09 -1.55 2.65 -90.50 -0.24 -1.79 16 3 C 0.13 1.83 5.81 -3.71 -0.02 1.81 16 4 N -0.60 -7.29 2.41 -178.50 -0.43 -7.72 16 5 C 0.71 7.90 8.01 -86.92 -0.70 7.20 16 6 O -0.57 -7.85 13.56 5.29 0.07 -7.78 16 7 N -0.68 -4.90 5.25 -14.23 -0.07 -4.97 16 8 C 0.21 1.33 6.26 -83.69 -0.52 0.80 16 9 C -0.08 -0.59 8.65 -39.40 -0.34 -0.93 16 10 C -0.08 -0.64 8.61 -39.61 -0.34 -0.98 16 11 C 0.34 3.12 4.82 -39.55 -0.19 2.93 16 12 F -0.02 -0.32 16.66 2.25 0.04 -0.28 16 13 F -0.24 -3.56 15.30 2.25 0.03 -3.53 16 14 F -0.22 -3.35 15.31 2.25 0.03 -3.31 16 15 F -0.13 -1.78 15.31 2.25 0.03 -1.74 16 16 F -0.18 -2.73 15.30 2.25 0.03 -2.69 16 17 C -0.08 -0.48 8.61 -39.61 -0.34 -0.82 16 18 C -0.11 -0.42 9.96 -39.39 -0.39 -0.82 16 19 C 0.10 1.14 6.43 -3.71 -0.02 1.12 16 20 C -0.11 -1.82 4.31 -26.61 -0.11 -1.94 16 21 C -0.15 -3.20 2.34 -91.73 -0.21 -3.42 16 22 C 0.50 14.84 6.20 36.01 0.22 15.06 16 23 O -0.70 -22.72 16.88 -20.23 -0.34 -23.07 16 24 O -0.70 -23.51 17.81 -20.23 -0.36 -23.87 16 25 H 0.05 0.84 5.97 -51.93 -0.31 0.53 16 26 H 0.04 0.71 8.14 -51.93 -0.42 0.28 16 27 H 0.06 1.38 7.26 -51.93 -0.38 1.01 16 28 H 0.09 1.73 8.06 -51.93 -0.42 1.31 16 29 H 0.07 0.87 8.14 -51.93 -0.42 0.45 16 30 H 0.09 1.28 7.03 -51.93 -0.37 0.92 16 31 H 0.42 1.90 6.29 -40.82 -0.26 1.65 16 32 H 0.18 1.57 6.49 -52.48 -0.34 1.23 16 33 H 0.18 1.35 7.39 -52.49 -0.39 0.96 16 34 H 0.18 0.83 7.39 -52.49 -0.39 0.44 16 35 H 0.18 0.07 8.06 -52.49 -0.42 -0.35 16 36 H 0.07 0.73 8.14 -51.93 -0.42 0.31 16 37 H 0.07 0.47 5.58 -51.93 -0.29 0.18 16 38 H 0.08 1.34 8.07 -51.93 -0.42 0.92 16 39 H 0.07 1.31 6.32 -51.93 -0.33 0.99 16 40 H 0.06 1.29 8.14 -51.93 -0.42 0.86 16 LS Contribution 341.40 15.07 5.14 5.14 Total: -1.00 -41.37 341.40 -4.71 -46.08 By element: Atomic # 1 Polarization: 17.67 SS G_CDS: -5.99 Total: 11.67 kcal Atomic # 6 Polarization: 18.97 SS G_CDS: -2.90 Total: 16.06 kcal Atomic # 7 Polarization: -12.18 SS G_CDS: -0.50 Total: -12.69 kcal Atomic # 8 Polarization: -54.09 SS G_CDS: -0.63 Total: -54.72 kcal Atomic # 9 Polarization: -11.74 SS G_CDS: 0.18 Total: -11.56 kcal Total LS contribution 5.14 Total: 5.14 kcal Total: -41.37 -4.71 -46.08 kcal The number of atoms in the molecule is 40 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. REAL300013477283.mol2 41 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 299.981 kcal (2) G-P(sol) polarization free energy of solvation -41.373 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 258.609 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.712 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.085 kcal (6) G-S(sol) free energy of system = (1) + (5) 253.897 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.32 seconds