Wall clock time and date at job start Mon Jan 13 2020 18:51:47 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 1.21552 * 1 3 3 N 1.34781 * 120.00408 * 2 1 4 4 C 1.46500 * 119.99483 * 359.97438 * 3 2 1 5 5 C 1.50701 * 109.47249 * 85.00541 * 4 3 2 6 6 N 1.32504 * 126.60590 * 44.67750 * 5 4 3 7 7 N 1.28930 * 107.59831 * 179.87414 * 6 5 4 8 8 N 1.28765 * 109.00547 * 0.40129 * 7 6 5 9 9 N 1.28940 * 109.00742 * 359.74811 * 8 7 6 10 10 C 1.50704 * 109.46510 * 204.99939 * 4 3 2 11 11 C 1.38225 * 119.97065 * 140.00195 * 10 4 3 12 12 C 1.38263 * 120.05852 * 179.97438 * 11 10 4 13 13 C 1.38280 * 120.01147 * 0.02562 * 12 11 10 14 14 Cl 1.73605 * 120.02231 * 179.97438 * 13 12 11 15 15 C 1.38586 * 119.95282 * 359.97438 * 13 12 11 16 16 F 1.35097 * 120.03084 * 179.97438 * 15 13 12 17 17 C 1.38235 * 119.97974 * 319.97969 * 10 4 3 18 18 C 1.47858 * 119.99555 * 179.97438 * 2 1 3 19 19 C 1.39684 * 120.12479 * 180.02562 * 18 2 1 20 20 C 1.38110 * 120.23089 * 180.02562 * 19 18 2 21 21 C 1.38094 * 120.26956 * 359.97438 * 20 19 18 22 22 C 1.50567 * 132.24853 * 179.97438 * 21 20 19 23 23 O 1.42645 * 109.37222 * 180.02562 * 22 21 20 24 Xx 1.42096 * 108.82428 * 359.97438 * 23 22 21 25 24 O 1.41997 * 126.47118 * 180.02562 * 24 23 22 26 25 C 1.39644 * 119.89357 * 0.02562 * 21 20 19 27 26 C 1.38807 * 120.25511 * 359.74316 * 26 21 20 28 27 H 0.96996 * 120.00087 * 179.97438 * 3 2 1 29 28 H 1.08991 * 109.47215 * 324.99685 * 4 3 2 30 29 H 1.07997 * 119.97066 * 359.70364 * 11 10 4 31 30 H 1.08003 * 119.98917 * 179.97438 * 12 11 10 32 31 H 1.08000 * 120.00221 * 359.97438 * 17 10 4 33 32 H 1.07998 * 119.88475 * 0.02562 * 19 18 2 34 33 H 1.08004 * 119.86202 * 179.97438 * 20 19 18 35 34 H 1.09007 * 109.49915 * 299.98572 * 22 21 20 36 35 H 1.08998 * 109.50264 * 60.05409 * 22 21 20 37 36 H 0.96701 * 114.00233 * 359.97438 * 25 24 23 38 37 H 1.08001 * 120.19681 * 180.26267 * 27 26 21 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 7 1.8895 1.1672 0.0000 4 6 1.1570 2.4359 -0.0006 5 6 0.7981 2.8094 1.4146 6 7 1.5926 2.7493 2.4734 7 7 0.9152 3.1551 3.4926 8 7 -0.2764 3.4584 3.1103 9 7 -0.3745 3.2556 1.8408 10 6 2.0214 3.5146 -0.6010 11 6 1.4636 4.4565 -1.4449 12 6 2.2548 5.4473 -1.9963 13 6 3.6055 5.4964 -1.7043 14 17 4.5994 6.7398 -2.3970 15 6 4.1652 4.5522 -0.8582 16 9 5.4848 4.5983 -0.5722 17 6 3.3713 3.5616 -0.3070 18 6 1.9547 -1.2805 0.0006 19 6 3.3515 -1.2837 0.0011 20 6 4.0442 -2.4785 0.0011 21 6 3.3615 -3.6789 0.0011 22 6 3.8299 -5.1099 0.0006 23 8 2.6981 -5.9782 0.0003 24 8 0.1800 -5.6723 0.0016 25 6 1.9651 -3.6854 0.0006 26 6 1.2602 -2.4896 0.0054 27 1 2.8595 1.1671 0.0004 28 1 0.2466 2.3295 -0.5903 29 1 0.4097 4.4160 -1.6772 30 1 1.8179 6.1825 -2.6559 31 1 3.8061 2.8257 0.3531 32 1 3.8918 -0.3485 0.0015 33 1 5.1242 -2.4740 0.0011 34 1 4.4308 -5.2958 -0.8897 35 1 4.4308 -5.2964 0.8906 36 1 0.1100 -6.6367 0.0009 37 1 0.1802 -2.4957 0.0093 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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). Cl: (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 REAL300019764244.mol2 38 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 18:51:47 Heat of formation + Delta-G solvation = 147.707219 kcal Electronic energy + Delta-G solvation = -32313.530861 eV Core-core repulsion = 27268.953771 eV Total energy + Delta-G solvation = -5044.577090 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 375.067 amu Computer time = 3.96 seconds Orbital eigenvalues (eV) -49.02484 -41.31122 -40.74653 -39.60224 -38.75299 -36.81191 -35.26868 -35.25199 -32.35575 -32.17556 -31.82289 -30.91287 -30.72890 -30.62516 -29.55407 -26.93508 -25.62063 -23.39261 -23.06220 -22.66651 -22.12503 -20.83481 -20.45153 -19.66773 -18.62118 -17.41740 -16.85275 -16.56885 -16.35983 -16.10963 -15.86148 -15.49324 -15.35809 -15.12950 -15.00514 -14.83894 -14.43539 -14.31707 -14.04265 -13.97587 -13.68658 -13.45514 -13.36363 -13.13099 -13.08259 -12.85724 -12.22692 -12.12693 -12.04195 -11.60530 -11.48053 -11.07297 -10.78985 -10.37449 -10.16864 -10.14785 -10.01401 -9.51870 -9.33347 -9.15699 -9.04523 -8.96047 -8.67204 -8.52945 -8.48520 -7.85712 -5.83771 -2.23136 -0.08591 0.26656 0.78723 0.97317 1.84511 2.24588 2.76514 3.16606 3.31301 3.63968 3.75572 3.88600 4.05475 4.11084 4.18634 4.20074 4.41977 4.48789 4.63067 4.74481 4.96501 4.98952 5.06342 5.21037 5.22587 5.24615 5.34222 5.36288 5.39123 5.42786 5.54691 5.63936 5.69381 5.81863 5.89713 6.15365 6.20558 6.36482 6.54069 7.12104 7.15305 7.39184 7.82428 7.83372 8.03804 8.42017 11.19179 Molecular weight = 375.07amu Principal moments of inertia in cm(-1) A = 0.009705 B = 0.002704 C = 0.002326 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2884.315562 B =10353.004770 C =12032.396917 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.508 6.508 2 C 0.564 3.436 3 N -0.699 5.699 4 C 0.304 3.696 5 C 0.035 3.965 6 N -0.372 5.372 7 N -0.192 5.192 8 N -0.191 5.191 9 N -0.366 5.366 10 C -0.040 4.040 11 C -0.097 4.097 12 C -0.081 4.081 13 C -0.076 4.076 14 Cl -0.057 7.057 15 C 0.111 3.889 16 F -0.127 7.127 17 C -0.124 4.124 18 C -0.084 4.084 19 C -0.066 4.066 20 C -0.100 4.100 21 C -0.057 4.057 22 C 0.089 3.911 23 O -0.456 6.456 24 O -0.553 6.553 25 C 0.253 3.747 26 C -0.069 4.069 27 H 0.399 0.601 28 H 0.115 0.885 29 H 0.145 0.855 30 H 0.145 0.855 31 H 0.146 0.854 32 H 0.157 0.843 33 H 0.171 0.829 34 H 0.073 0.927 35 H 0.075 0.925 36 H 0.353 0.647 37 H 0.180 0.820 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.431 -2.949 -13.826 18.825 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 -0.383 6.383 2 C 0.348 3.652 3 N -0.352 5.352 4 C 0.197 3.803 5 C -0.247 4.247 6 N -0.238 5.238 7 N -0.183 5.183 8 N -0.182 5.182 9 N -0.232 5.232 10 C -0.042 4.042 11 C -0.116 4.116 12 C -0.099 4.099 13 C -0.104 4.104 14 Cl -0.028 7.028 15 C 0.091 3.909 16 F -0.106 7.106 17 C -0.143 4.143 18 C -0.087 4.087 19 C -0.085 4.085 20 C -0.118 4.118 21 C -0.058 4.058 22 C 0.007 3.993 23 O -0.396 6.396 24 O -0.386 6.386 25 C 0.239 3.761 26 C -0.087 4.087 27 H 0.235 0.765 28 H 0.133 0.867 29 H 0.163 0.837 30 H 0.163 0.837 31 H 0.164 0.836 32 H 0.174 0.826 33 H 0.188 0.812 34 H 0.091 0.909 35 H 0.092 0.908 36 H 0.190 0.810 37 H 0.197 0.803 Dipole moment (debyes) X Y Z Total from point charges 11.303 -2.033 -12.811 17.205 hybrid contribution 0.682 -1.091 -0.513 1.385 sum 11.985 -3.124 -13.324 18.191 Atomic orbital electron populations 1.90889 1.12721 1.86770 1.47958 1.17648 0.87235 0.82797 0.77476 1.45734 1.10099 1.04852 1.74492 1.17375 0.93275 0.78898 0.90752 1.25230 0.91622 1.11927 0.95882 1.74677 1.30677 1.21823 0.96648 1.77945 1.00406 1.17370 1.22628 1.77983 1.14786 1.21489 1.03963 1.74799 1.22828 1.19670 1.05878 1.19786 0.92840 0.96786 0.94755 1.21073 1.00871 0.93621 0.96052 1.20922 0.90400 0.98837 0.99779 1.20975 0.93323 0.94197 1.01884 1.98374 1.69476 1.51785 1.83171 1.17266 0.78653 0.96580 0.98425 1.91532 1.31096 1.95948 1.92013 1.20895 0.93636 0.99167 1.00623 1.19864 0.93054 0.90995 1.04800 1.21712 0.92633 0.99711 0.94416 1.21004 1.01655 0.88439 1.00671 1.23507 0.86478 0.98278 0.97497 1.20684 0.92973 0.84435 1.01206 1.94963 1.19211 1.28237 1.97189 1.93532 1.19945 1.25141 1.99989 1.30423 0.79813 0.59082 1.06821 1.21584 1.05390 0.85488 0.96248 0.76483 0.86685 0.83679 0.83715 0.83615 0.82600 0.81188 0.90936 0.90770 0.81016 0.80301 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 22. 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 -9.99 16.01 5.32 0.09 -9.90 16 2 C 0.56 8.61 7.73 -12.32 -0.10 8.51 16 3 N -0.70 -10.03 4.96 -57.01 -0.28 -10.32 16 4 C 0.30 5.36 2.71 -70.23 -0.19 5.17 16 5 C 0.04 0.86 7.16 -156.00 -1.12 -0.25 16 6 N -0.37 -9.86 12.45 32.58 0.41 -9.45 16 7 N -0.19 -5.69 13.46 60.35 0.81 -4.88 16 8 N -0.19 -5.75 13.46 60.35 0.81 -4.94 16 9 N -0.37 -10.31 12.45 32.58 0.41 -9.90 16 10 C -0.04 -0.58 4.94 -104.63 -0.52 -1.10 16 11 C -0.10 -1.24 9.67 -39.58 -0.38 -1.62 16 12 C -0.08 -0.92 9.83 -39.56 -0.39 -1.30 16 13 C -0.08 -0.95 6.33 -39.44 -0.25 -1.20 16 14 Cl -0.06 -0.65 28.62 -51.86 -1.48 -2.13 16 15 C 0.11 1.48 7.28 -39.39 -0.29 1.20 16 16 F -0.13 -1.72 16.84 2.25 0.04 -1.69 16 17 C -0.12 -1.70 9.03 -39.52 -0.36 -2.06 16 18 C -0.08 -0.94 5.87 -104.97 -0.62 -1.56 16 19 C -0.07 -0.49 9.54 -39.09 -0.37 -0.86 16 20 C -0.10 -0.61 10.02 -39.68 -0.40 -1.00 16 21 C -0.06 -0.51 6.31 -104.21 -0.66 -1.17 16 22 C 0.09 0.91 7.74 35.94 0.28 1.19 16 23 O -0.46 -7.20 15.05 -56.57 -0.85 -8.05 16 24 O -0.55 -9.38 18.54 -56.57 -1.05 -10.43 16 25 C 0.25 3.07 10.26 -38.85 -0.40 2.67 16 26 C -0.07 -0.82 9.64 -38.92 -0.38 -1.20 16 27 H 0.40 4.32 4.90 -40.82 -0.20 4.12 16 28 H 0.12 2.06 7.44 -51.93 -0.39 1.67 16 29 H 0.15 1.63 8.03 -52.49 -0.42 1.21 16 30 H 0.15 1.26 8.06 -52.48 -0.42 0.84 16 31 H 0.15 1.86 6.92 -52.49 -0.36 1.50 16 32 H 0.16 0.75 6.39 -52.49 -0.34 0.41 16 33 H 0.17 0.40 8.06 -52.48 -0.42 -0.02 16 34 H 0.07 0.59 8.14 -51.92 -0.42 0.17 16 35 H 0.07 0.64 8.14 -51.93 -0.42 0.22 16 36 H 0.35 4.70 9.30 45.56 0.42 5.13 16 37 H 0.18 2.31 7.65 -52.49 -0.40 1.91 16 LS Contribution 358.92 15.07 5.41 5.41 Total: -1.00 -38.52 358.92 -5.20 -43.72 By element: Atomic # 1 Polarization: 20.52 SS G_CDS: -3.38 Total: 17.15 kcal Atomic # 6 Polarization: 11.53 SS G_CDS: -6.12 Total: 5.41 kcal Atomic # 7 Polarization: -41.64 SS G_CDS: 2.15 Total: -39.49 kcal Atomic # 8 Polarization: -26.56 SS G_CDS: -1.82 Total: -28.38 kcal Atomic # 9 Polarization: -1.72 SS G_CDS: 0.04 Total: -1.69 kcal Atomic # 17 Polarization: -0.65 SS G_CDS: -1.48 Total: -2.13 kcal Total LS contribution 5.41 Total: 5.41 kcal Total: -38.52 -5.20 -43.72 kcal The number of atoms in the molecule is 37 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. REAL300019764244.mol2 38 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 191.429 kcal (2) G-P(sol) polarization free energy of solvation -38.522 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 152.907 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.200 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.721 kcal (6) G-S(sol) free energy of system = (1) + (5) 147.707 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.96 seconds