Wall clock time and date at job start Thu Jan 16 2020 23:22:02 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= 0 * 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 1.50704 * 1 3 3 C 1.38179 * 120.01724 * 2 1 4 4 C 1.38257 * 120.02748 * 180.23190 * 3 2 1 5 5 C 1.50701 * 119.97546 * 179.76832 * 4 3 2 6 6 N 1.46905 * 109.46946 * 139.72368 * 5 4 3 7 7 H 1.00904 * 109.47047 * 65.00387 * 6 5 4 8 8 H 1.00897 * 109.47196 * 305.00176 * 6 5 4 9 9 C 1.46902 * 109.47071 * 185.00108 * 6 5 4 10 10 C 1.50696 * 109.47055 * 179.97438 * 9 6 5 11 11 C 1.38372 * 119.87624 * 90.00103 * 10 9 6 12 12 C 1.37974 * 120.12217 * 179.97438 * 11 10 9 13 13 C 1.39386 * 119.87591 * 0.02562 * 12 11 10 14 Xx 1.57007 * 120.11998 * 179.97438 * 13 12 11 15 14 O 1.41999 * 120.00120 * 0.02562 * 14 13 12 16 15 O 1.42000 * 119.99657 * 179.97438 * 14 13 12 17 16 C 1.39393 * 119.76082 * 0.25305 * 13 12 11 18 17 C 1.37971 * 119.86936 * 359.51307 * 17 13 12 19 18 C 1.50693 * 109.47231 * 259.72178 * 5 4 3 20 19 O 1.21916 * 120.00643 * 249.99653 * 19 5 4 21 20 O 1.21924 * 119.99495 * 70.00410 * 19 5 4 22 21 C 1.38223 * 120.05114 * 359.49364 * 4 3 2 23 22 C 1.38224 * 120.02607 * 0.25511 * 22 4 3 24 23 C 1.38438 * 119.97382 * 359.97438 * 23 22 4 25 24 F 1.35091 * 120.02399 * 179.97438 * 24 23 22 26 25 H 1.08994 * 109.46745 * 270.27301 * 1 2 3 27 26 H 1.09002 * 109.47017 * 30.27468 * 1 2 3 28 27 H 1.08997 * 109.47242 * 150.26860 * 1 2 3 29 28 H 1.08002 * 119.98138 * 359.97438 * 3 2 1 30 29 H 1.08991 * 109.46843 * 19.72979 * 5 4 3 31 30 H 1.09000 * 109.46885 * 60.00194 * 9 6 5 32 31 H 1.08999 * 109.46920 * 300.00556 * 9 6 5 33 32 H 1.07999 * 119.94101 * 0.02562 * 11 10 9 34 33 H 1.08002 * 120.06104 * 179.97438 * 12 11 10 35 34 H 0.96692 * 114.00189 * 180.02562 * 15 14 13 36 35 H 0.96708 * 113.99780 * 179.97438 * 16 14 13 37 36 H 1.07997 * 120.06280 * 179.74775 * 17 13 12 38 37 H 1.08011 * 119.93633 * 180.23315 * 18 17 13 39 38 H 1.08002 * 119.99228 * 180.27462 * 22 4 3 40 39 H 1.08001 * 120.01042 * 179.97438 * 23 22 4 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 1.5070 0.0000 0.0000 3 6 2.1983 1.1965 0.0000 4 6 3.5809 1.1967 -0.0048 5 6 4.3335 2.5023 -0.0101 6 7 5.4967 2.4005 0.8814 7 1 6.1432 1.7182 0.5143 8 1 5.1923 2.1152 1.8001 9 6 6.1618 3.7073 0.9697 10 6 7.3546 3.6031 1.8848 11 6 8.5929 3.2661 1.3673 12 6 9.6885 3.1697 2.2004 13 6 9.5461 3.4120 3.5656 14 8 12.0610 2.9582 3.9907 15 8 10.6409 3.5513 5.9093 16 6 8.2952 3.7454 4.0824 17 6 7.2074 3.8437 3.2394 18 6 4.7992 2.8080 -1.4103 19 8 5.9857 2.7505 -1.6845 20 8 3.9892 3.1131 -2.2690 21 6 4.2733 0.0004 0.0009 22 6 3.5840 -1.1977 0.0061 23 6 2.1996 -1.1992 0.0062 24 9 1.5250 -2.3696 0.0108 25 1 -0.3632 0.0049 1.0276 26 1 -0.3633 0.8875 -0.5181 27 1 -0.3633 -0.8923 -0.5096 28 1 1.6583 2.1318 -0.0004 29 1 3.6782 3.3008 0.3375 30 1 5.4635 4.4443 1.3663 31 1 6.4905 4.0155 -0.0228 32 1 8.7022 3.0789 0.3093 33 1 10.6545 2.9062 1.7956 34 1 12.7637 2.9156 4.6535 35 1 11.4605 3.4599 6.4145 36 1 8.1785 3.9301 5.1400 37 1 6.2384 4.1057 3.6381 38 1 5.3533 0.0018 0.0016 39 1 4.1253 -2.1322 0.0102 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 No. of singly occupied orbitals= 1 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=0 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 REAL300018077810.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:22:02 Heat of formation + Delta-G solvation = 71.045033 kcal Electronic energy + Delta-G solvation = -26269.077025 eV Core-core repulsion = 22023.245680 eV Total energy + Delta-G solvation = -4245.831345 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 306.133 amu Computer time = 4.68 seconds Orbital eigenvalues (eV) -50.06796 -43.08911 -41.29919 -39.91650 -38.59173 -34.84590 -34.61619 -33.76782 -33.38493 -33.17146 -32.60356 -32.34422 -28.72076 -28.08466 -27.40058 -24.91231 -24.12712 -23.38518 -22.71681 -21.34814 -19.95948 -19.43518 -18.76229 -18.31153 -17.41397 -17.37991 -17.30386 -16.86644 -16.83861 -16.59301 -15.93225 -15.70823 -15.68954 -15.52786 -15.14027 -15.04894 -14.94246 -14.73486 -14.66237 -14.49625 -14.40061 -14.24345 -14.03118 -13.46077 -13.24486 -13.20449 -12.89610 -12.31956 -11.45213 -11.30312 -11.26139 -11.23623 -10.39634 -10.15414 -10.07746 -10.02967 -9.87343 -9.42547 -6.40727 -3.26975 -1.33859 -0.94195 -0.39146 -0.13734 0.41018 1.36651 1.86126 2.04212 2.27520 2.41837 2.50712 2.56625 2.70173 2.83959 2.89285 2.97387 3.01071 3.15508 3.38198 3.43182 3.48325 3.62369 3.67784 3.75181 3.80312 3.86252 3.88824 3.90913 4.02444 4.12958 4.29459 4.34158 4.44012 4.44468 4.47643 4.62500 4.77818 4.86304 4.93182 5.02318 5.52221 6.35172 6.53835 8.09627 8.34921 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.120 4.120 2 C -0.108 4.108 3 C -0.058 4.058 4 C -0.110 4.110 5 C -0.005 4.005 6 N -0.483 5.483 7 H 0.427 0.573 8 H 0.411 0.589 9 C 0.042 3.958 10 C -0.142 4.142 11 C -0.044 4.044 12 C -0.107 4.107 13 C 0.328 3.672 14 O -0.647 6.647 15 O -0.655 6.655 16 C -0.110 4.110 17 C -0.056 4.056 18 C 0.499 3.501 19 O -0.667 6.667 20 O -0.622 6.622 21 C -0.100 4.100 22 C -0.139 4.139 23 C 0.110 3.890 24 F -0.131 7.131 25 H 0.079 0.921 26 H 0.079 0.921 27 H 0.075 0.925 28 H 0.142 0.858 29 H 0.143 0.857 30 H 0.138 0.862 31 H 0.167 0.833 32 H 0.180 0.820 33 H 0.180 0.820 34 H 0.342 0.658 35 H 0.341 0.659 36 H 0.178 0.822 37 H 0.170 0.830 38 H 0.129 0.871 39 H 0.144 0.856 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.118 0.120 8.911 9.441 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 -0.176 4.176 2 C -0.109 4.109 3 C -0.076 4.076 4 C -0.111 4.111 5 C -0.111 4.111 6 N 0.025 4.975 7 H 0.261 0.739 8 H 0.241 0.759 9 C -0.080 4.080 10 C -0.142 4.142 11 C -0.062 4.062 12 C -0.124 4.124 13 C 0.316 3.684 14 O -0.476 6.476 15 O -0.484 6.484 16 C -0.127 4.127 17 C -0.074 4.074 18 C 0.328 3.672 19 O -0.583 6.583 20 O -0.530 6.530 21 C -0.118 4.118 22 C -0.158 4.158 23 C 0.091 3.909 24 F -0.109 7.109 25 H 0.097 0.903 26 H 0.098 0.902 27 H 0.093 0.907 28 H 0.160 0.840 29 H 0.160 0.840 30 H 0.156 0.844 31 H 0.185 0.815 32 H 0.197 0.803 33 H 0.197 0.803 34 H 0.178 0.822 35 H 0.177 0.823 36 H 0.195 0.805 37 H 0.187 0.813 38 H 0.147 0.853 39 H 0.162 0.838 Dipole moment (debyes) X Y Z Total from point charges -4.309 0.557 7.399 8.581 hybrid contribution 1.743 -0.800 1.872 2.680 sum -2.567 -0.244 9.271 9.623 Atomic orbital electron populations 1.20810 0.89287 1.04266 1.03254 1.20030 0.97710 0.91517 1.01636 1.20724 0.92368 0.97978 0.96550 1.19233 0.94283 0.92038 1.05551 1.24268 0.86754 0.99411 1.00643 1.44139 1.18166 1.17393 1.17754 0.73851 0.75859 1.22591 0.94402 0.84233 1.06798 1.20082 0.95379 1.04704 0.94062 1.21456 0.88169 0.95675 1.00882 1.21766 1.02796 0.99728 0.88150 1.28970 0.63660 1.00209 0.75594 1.93452 1.29612 1.95630 1.28939 1.93446 1.28667 1.95582 1.30712 1.21651 0.86455 0.99583 1.05029 1.21215 0.97656 0.97834 0.90718 1.17851 0.87236 0.78734 0.83375 1.90819 1.20722 1.65063 1.81684 1.90928 1.59602 1.56246 1.46218 1.20669 0.99698 0.91222 1.00228 1.21096 0.92357 0.99759 1.02551 1.17652 0.90072 0.81257 1.01950 1.91533 1.80258 1.45621 1.93496 0.90290 0.90243 0.90656 0.84004 0.83971 0.84421 0.81535 0.80293 0.80313 0.82221 0.82312 0.80482 0.81275 0.85291 0.83839 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 77. 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 -0.12 0.25 9.83 36.01 0.35 0.60 16 2 C -0.11 0.12 5.89 -104.55 -0.62 -0.50 16 3 C -0.06 0.13 9.32 -39.60 -0.37 -0.24 16 4 C -0.11 0.38 4.83 -104.62 -0.51 -0.12 16 5 C -0.01 0.03 2.52 -70.02 -0.18 -0.15 16 6 N -0.48 5.66 1.26 -110.46 -0.14 5.52 16 7 H 0.43 -4.97 6.59 -39.29 -0.26 -5.23 16 8 H 0.41 -6.70 8.59 -39.29 -0.34 -7.03 16 9 C 0.04 -0.48 5.12 -4.98 -0.03 -0.50 16 10 C -0.14 1.58 5.36 -104.53 -0.56 1.02 16 11 C -0.04 0.40 9.68 -39.63 -0.38 0.01 16 12 C -0.11 0.62 9.75 -39.25 -0.38 0.24 16 13 C 0.33 -1.07 9.80 -38.72 -0.38 -1.45 16 14 O -0.65 -3.38 17.25 -57.73 -1.00 -4.38 16 15 O -0.65 -3.26 17.25 -57.73 -1.00 -4.26 16 16 C -0.11 0.76 9.75 -39.25 -0.38 0.37 16 17 C -0.06 0.63 9.68 -39.63 -0.38 0.24 16 18 C 0.50 2.27 6.70 36.00 0.24 2.51 16 19 O -0.67 -4.13 15.23 -20.22 -0.31 -4.44 16 20 O -0.62 -7.17 18.00 -20.23 -0.36 -7.53 16 21 C -0.10 0.39 9.30 -39.59 -0.37 0.02 16 22 C -0.14 0.30 10.03 -39.51 -0.40 -0.10 16 23 C 0.11 -0.03 7.24 -39.42 -0.29 -0.32 16 24 F -0.13 -0.16 16.48 2.25 0.04 -0.12 16 25 H 0.08 -0.26 8.14 -51.93 -0.42 -0.68 16 26 H 0.08 -0.21 8.09 -51.93 -0.42 -0.63 16 27 H 0.07 -0.09 7.64 -51.93 -0.40 -0.49 16 28 H 0.14 -0.52 8.03 -52.49 -0.42 -0.94 16 29 H 0.14 -1.07 7.94 -51.93 -0.41 -1.48 16 30 H 0.14 -1.94 8.05 -51.93 -0.42 -2.36 16 31 H 0.17 -1.27 5.96 -51.93 -0.31 -1.58 16 32 H 0.18 -1.76 8.06 -52.49 -0.42 -2.19 16 33 H 0.18 -0.88 7.77 -52.49 -0.41 -1.29 16 34 H 0.34 0.99 8.90 45.56 0.41 1.39 16 35 H 0.34 0.94 8.90 45.56 0.41 1.35 16 36 H 0.18 -1.11 7.77 -52.49 -0.41 -1.52 16 37 H 0.17 -2.49 8.06 -52.48 -0.42 -2.91 16 38 H 0.13 -0.90 6.74 -52.49 -0.35 -1.25 16 39 H 0.14 -0.51 8.06 -52.49 -0.42 -0.93 16 LS Contribution 343.58 15.07 5.18 5.18 Total: 0.00 -28.91 343.58 -7.23 -36.15 By element: Atomic # 1 Polarization: -22.74 SS G_CDS: -5.03 Total: -27.76 kcal Atomic # 6 Polarization: 6.27 SS G_CDS: -4.62 Total: 1.65 kcal Atomic # 7 Polarization: 5.66 SS G_CDS: -0.14 Total: 5.52 kcal Atomic # 8 Polarization: -17.95 SS G_CDS: -2.66 Total: -20.61 kcal Atomic # 9 Polarization: -0.16 SS G_CDS: 0.04 Total: -0.12 kcal Total LS contribution 5.18 Total: 5.18 kcal Total: -28.91 -7.23 -36.15 kcal The number of atoms in the molecule is 39 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. REAL300018077810.mol2 40 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 107.192 kcal (2) G-P(sol) polarization free energy of solvation -28.915 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 78.277 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.232 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -36.147 kcal (6) G-S(sol) free energy of system = (1) + (5) 71.045 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.68 seconds