Wall clock time and date at job start Mon Jan 13 2020 20:31:29 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 1.21571 * 1 3 3 C 1.47719 * 119.99902 * 2 1 4 4 C 1.39285 * 120.10575 * 233.47563 * 3 2 1 5 5 C 1.39150 * 119.75663 * 180.02562 * 4 3 2 6 Xx 1.57001 * 120.01259 * 179.97438 * 5 4 3 7 6 O 1.41995 * 120.00237 * 0.02562 * 6 5 4 8 7 O 1.42001 * 119.99570 * 179.97438 * 6 5 4 9 8 C 1.39617 * 119.96971 * 0.25673 * 5 4 3 10 9 C 1.37899 * 120.21779 * 359.47864 * 9 5 4 11 10 C 1.38484 * 120.24131 * 0.52413 * 10 9 5 12 11 F 1.35103 * 119.98491 * 179.71549 * 11 10 9 13 12 N 1.34776 * 119.99977 * 180.02562 * 2 1 3 14 13 C 1.47073 * 120.88259 * 185.59448 * 13 2 1 15 14 C 1.53697 * 108.28166 * 128.74873 * 14 13 2 16 15 N 1.46905 * 109.25109 * 54.08137 * 15 14 13 17 16 C 1.38179 * 110.99592 * 172.60949 * 16 15 14 18 17 N 1.33226 * 126.71622 * 123.98619 * 17 16 15 19 18 N 1.28926 * 107.50156 * 179.87064 * 18 17 16 20 19 N 1.28716 * 109.21451 * 0.40401 * 19 18 17 21 20 N 1.28925 * 109.21491 * 359.74434 * 20 19 18 22 21 C 1.46893 * 111.26839 * 296.75598 * 16 15 14 23 22 C 1.47079 * 120.88028 * 5.86790 * 13 2 1 24 23 H 1.08002 * 120.12281 * 359.97438 * 4 3 2 25 24 H 0.96701 * 114.00127 * 180.02562 * 7 6 5 26 25 H 0.96699 * 114.00473 * 0.02562 * 8 6 5 27 26 H 1.07999 * 119.88842 * 179.74941 * 9 5 4 28 27 H 1.07997 * 119.87705 * 180.25798 * 10 9 5 29 28 H 1.08995 * 109.63320 * 248.52244 * 14 13 2 30 29 H 1.09007 * 109.62994 * 9.09968 * 14 13 2 31 30 H 1.09001 * 109.64758 * 294.08674 * 15 14 13 32 31 H 1.08996 * 109.44604 * 173.96247 * 15 14 13 33 32 H 1.08996 * 109.50167 * 303.14597 * 22 16 15 34 33 H 1.09004 * 109.49011 * 183.06639 * 22 16 15 35 34 H 1.09003 * 109.62856 * 350.89906 * 23 13 2 36 35 H 1.08998 * 109.62739 * 111.48240 * 23 13 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 1.2157 0.0000 0.0000 3 6 1.9543 1.2793 0.0000 4 6 2.9247 1.5258 -0.9683 5 6 3.6164 2.7332 -0.9612 6 8 4.9965 2.0419 -3.0416 7 8 5.4171 4.2495 -2.0421 8 6 3.3400 3.6895 0.0177 9 6 2.3752 3.4465 0.9726 10 6 1.6814 2.2480 0.9739 11 9 0.7413 2.0130 1.9153 12 7 1.8896 -1.1672 -0.0005 13 6 3.3549 -1.1929 0.1225 14 6 3.7271 -2.1695 1.2495 15 7 3.1034 -3.4733 0.9861 16 6 3.5454 -4.4243 1.8859 17 7 2.7903 -5.1745 2.6871 18 7 3.5808 -5.9341 3.3656 19 7 4.7983 -5.6859 3.0299 20 7 4.8103 -4.7664 2.1262 21 6 1.6378 -3.3756 1.0009 22 6 1.1796 -2.4487 -0.1301 23 1 3.1400 0.7822 -1.7214 24 1 5.6852 2.3064 -3.6669 25 1 5.1544 4.8489 -1.3303 26 1 3.8805 4.6245 0.0244 27 1 2.1629 4.1919 1.7247 28 1 3.7955 -1.5277 -0.8166 29 1 3.7196 -0.1949 0.3659 30 1 3.3699 -1.7816 2.2034 31 1 4.8102 -2.2852 1.2864 32 1 1.3097 -2.9709 1.9583 33 1 1.2058 -4.3660 0.8571 34 1 0.1052 -2.2814 -0.0538 35 1 1.4150 -2.9019 -1.0931 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=-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 REAL300019933834.mol2 36 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 20:31:29 Heat of formation + Delta-G solvation = 150.273765 kcal Electronic energy + Delta-G solvation = -27261.805231 eV Core-core repulsion = 22869.080259 eV Total energy + Delta-G solvation = -4392.724972 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 308.117 amu Computer time = 1.79 seconds Orbital eigenvalues (eV) -49.69472 -41.16596 -40.85433 -39.23965 -37.79852 -34.68677 -32.86696 -32.55078 -32.26015 -31.21080 -30.86986 -30.46573 -29.19167 -26.74083 -24.80668 -23.96166 -23.15072 -21.77061 -20.41816 -20.23113 -19.28227 -18.38045 -17.74789 -17.38044 -16.59659 -16.21821 -15.55872 -15.50347 -15.28845 -15.15231 -14.88858 -14.69568 -14.48636 -14.43662 -14.22452 -13.99228 -13.66936 -13.45142 -12.89680 -12.43057 -12.41516 -12.20578 -11.58732 -11.33030 -11.05524 -10.93608 -10.67187 -10.51256 -10.29220 -10.15837 -9.83345 -9.34770 -9.32271 -9.12666 -8.73390 -8.45086 -8.40477 -7.00285 -5.86684 -2.38719 -0.29059 -0.05809 1.98166 2.33522 2.60297 3.13451 3.49163 3.57372 3.79643 3.89161 3.95082 4.34575 4.45195 4.47438 4.68510 4.80509 4.84447 4.90192 4.98400 5.09436 5.18333 5.30673 5.43214 5.47286 5.59388 5.69306 5.96303 6.03457 6.20347 6.28977 6.63115 6.81043 6.89506 7.05905 7.12508 7.65573 7.76151 7.90152 8.26159 8.57876 11.26641 Molecular weight = 308.12amu Principal moments of inertia in cm(-1) A = 0.015871 B = 0.004216 C = 0.003790 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1763.789630 B = 6639.864397 C = 7385.412318 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.514 6.514 2 C 0.564 3.436 3 C -0.122 4.122 4 C -0.049 4.049 5 C 0.223 3.777 6 O -0.540 6.540 7 O -0.632 6.632 8 C -0.075 4.075 9 C -0.122 4.122 10 C 0.157 3.843 11 F -0.103 7.103 12 N -0.596 5.596 13 C 0.106 3.894 14 C 0.053 3.947 15 N -0.433 5.433 16 C 0.225 3.775 17 N -0.406 5.406 18 N -0.188 5.188 19 N -0.188 5.188 20 N -0.386 5.386 21 C 0.059 3.941 22 C 0.117 3.883 23 H 0.179 0.821 24 H 0.357 0.643 25 H 0.319 0.681 26 H 0.175 0.825 27 H 0.179 0.821 28 H 0.090 0.910 29 H 0.084 0.916 30 H 0.037 0.963 31 H 0.100 0.900 32 H 0.045 0.955 33 H 0.098 0.902 34 H 0.101 0.899 35 H 0.084 0.916 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.186 21.758 -6.267 23.229 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 -0.390 6.390 2 C 0.349 3.651 3 C -0.126 4.126 4 C -0.068 4.068 5 C 0.206 3.794 6 O -0.373 6.373 7 O -0.450 6.450 8 C -0.094 4.094 9 C -0.140 4.140 10 C 0.137 3.863 11 F -0.080 7.080 12 N -0.329 5.329 13 C -0.017 4.017 14 C -0.076 4.076 15 N -0.157 5.157 16 C -0.146 4.146 17 N -0.274 5.274 18 N -0.180 5.180 19 N -0.181 5.181 20 N -0.253 5.253 21 C -0.070 4.070 22 C -0.005 4.005 23 H 0.196 0.804 24 H 0.194 0.806 25 H 0.152 0.848 26 H 0.192 0.808 27 H 0.196 0.804 28 H 0.109 0.891 29 H 0.103 0.897 30 H 0.055 0.945 31 H 0.119 0.881 32 H 0.063 0.937 33 H 0.116 0.884 34 H 0.119 0.881 35 H 0.102 0.898 Dipole moment (debyes) X Y Z Total from point charges -5.615 20.171 -6.104 21.810 hybrid contribution 0.336 1.443 -0.244 1.502 sum -5.279 21.614 -6.348 23.138 Atomic orbital electron populations 1.90868 1.12323 1.86317 1.49497 1.17616 0.86875 0.82583 0.77977 1.19956 0.98615 0.97387 0.96678 1.21280 0.90661 0.96397 0.98436 1.29233 0.79367 0.93156 0.77679 1.93427 1.61600 1.32662 1.49608 1.93991 1.63272 1.37598 1.50163 1.21693 0.96575 1.00862 0.90229 1.21169 0.95713 0.97136 0.99996 1.17887 0.88218 0.93191 0.87014 1.91670 1.60945 1.94357 1.61060 1.48207 1.08335 1.05877 1.70438 1.22260 0.78555 0.99994 1.00875 1.22540 1.01477 0.88095 0.95519 1.58401 1.06562 1.04405 1.46329 1.23902 0.89827 1.01549 0.99287 1.75119 1.30680 1.11566 1.10048 1.77862 0.96647 1.21413 1.22089 1.77927 1.16566 1.12563 1.11028 1.75000 1.19532 1.14348 1.16374 1.22277 0.87124 1.00577 0.97027 1.22002 0.97799 0.80910 0.99780 0.80354 0.80597 0.84799 0.80804 0.80420 0.89135 0.89733 0.94463 0.88133 0.93665 0.88357 0.88095 0.89811 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.51 -8.10 16.29 5.30 0.09 -8.02 16 2 C 0.56 7.21 6.90 -12.39 -0.09 7.13 16 3 C -0.12 -1.14 4.62 -104.96 -0.48 -1.63 16 4 C -0.05 -0.41 7.51 -38.85 -0.29 -0.70 16 5 C 0.22 1.73 9.79 -38.73 -0.38 1.35 16 6 O -0.54 -7.45 17.23 -57.73 -0.99 -8.44 16 7 O -0.63 -8.58 17.83 -57.73 -1.03 -9.60 16 8 C -0.08 -0.31 9.62 -39.19 -0.38 -0.69 16 9 C -0.12 -0.49 10.00 -39.61 -0.40 -0.89 16 10 C 0.16 1.25 7.28 -38.81 -0.28 0.97 16 11 F -0.10 -1.05 16.63 2.25 0.04 -1.02 16 12 N -0.60 -7.76 3.00 -173.34 -0.52 -8.28 16 13 C 0.11 1.30 5.68 -3.37 -0.02 1.28 16 14 C 0.05 0.92 5.56 -3.46 -0.02 0.90 16 15 N -0.43 -9.05 4.68 -174.47 -0.82 -9.86 16 16 C 0.23 6.06 7.49 -321.25 -2.40 3.65 16 17 N -0.41 -11.84 11.50 29.97 0.34 -11.50 16 18 N -0.19 -5.83 13.45 60.35 0.81 -5.02 16 19 N -0.19 -5.85 13.45 60.35 0.81 -5.04 16 20 N -0.39 -11.30 12.18 29.97 0.37 -10.94 16 21 C 0.06 1.07 5.06 -3.70 -0.02 1.05 16 22 C 0.12 1.63 6.61 -3.60 -0.02 1.60 16 23 H 0.18 1.49 7.42 -52.49 -0.39 1.10 16 24 H 0.36 4.15 9.20 45.56 0.42 4.57 16 25 H 0.32 2.69 7.10 45.56 0.32 3.01 16 26 H 0.17 0.18 6.47 -52.49 -0.34 -0.16 16 27 H 0.18 0.15 8.06 -52.49 -0.42 -0.27 16 28 H 0.09 1.04 8.14 -51.93 -0.42 0.62 16 29 H 0.08 0.82 5.53 -51.93 -0.29 0.53 16 30 H 0.04 0.67 8.14 -51.93 -0.42 0.25 16 31 H 0.10 1.82 7.85 -51.93 -0.41 1.42 16 32 H 0.05 0.88 8.14 -51.93 -0.42 0.46 16 33 H 0.10 1.88 7.88 -51.93 -0.41 1.47 16 34 H 0.10 1.36 7.04 -51.93 -0.37 0.99 16 35 H 0.08 1.07 8.14 -51.93 -0.42 0.64 16 LS Contribution 311.49 15.07 4.69 4.69 Total: -1.00 -39.79 311.49 -4.56 -44.36 By element: Atomic # 1 Polarization: 18.21 SS G_CDS: -3.57 Total: 14.63 kcal Atomic # 6 Polarization: 18.81 SS G_CDS: -4.78 Total: 14.03 kcal Atomic # 7 Polarization: -51.63 SS G_CDS: 1.00 Total: -50.63 kcal Atomic # 8 Polarization: -24.13 SS G_CDS: -1.94 Total: -26.06 kcal Atomic # 9 Polarization: -1.05 SS G_CDS: 0.04 Total: -1.02 kcal Total LS contribution 4.69 Total: 4.69 kcal Total: -39.79 -4.56 -44.36 kcal The number of atoms in the molecule is 35 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. REAL300019933834.mol2 36 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 194.629 kcal (2) G-P(sol) polarization free energy of solvation -39.792 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 154.838 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.564 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.356 kcal (6) G-S(sol) free energy of system = (1) + (5) 150.274 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.79 seconds