Wall clock time and date at job start Mon Jan 13 2020 19:28:25 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 1.21513 * 1 3 3 N 1.34777 * 120.00315 * 2 1 4 4 C 1.46499 * 119.99665 * 359.72062 * 3 2 1 5 5 C 1.50698 * 109.47509 * 85.27815 * 4 3 2 6 6 N 1.32513 * 126.59993 * 44.68245 * 5 4 3 7 7 N 1.28934 * 107.59389 * 179.87655 * 6 5 4 8 8 N 1.28758 * 109.00563 * 0.39573 * 7 6 5 9 9 N 1.28928 * 109.01095 * 359.75597 * 8 7 6 10 10 C 1.50706 * 109.47303 * 205.27741 * 4 3 2 11 11 C 1.38233 * 119.99616 * 319.72982 * 10 4 3 12 12 C 1.38237 * 119.99703 * 179.76438 * 11 10 4 13 13 C 1.38237 * 119.99932 * 0.50214 * 12 11 10 14 14 C 1.38238 * 119.99851 * 359.75313 * 13 12 11 15 15 C 1.38226 * 120.00171 * 359.97438 * 14 13 12 16 16 C 1.48102 * 120.00093 * 179.97438 * 2 1 3 17 17 C 1.39529 * 120.02197 * 179.72922 * 16 2 1 18 18 C 1.37876 * 119.97210 * 179.69694 * 17 16 2 19 19 C 1.39342 * 120.02424 * 0.57272 * 18 17 16 20 Xx 1.57003 * 119.97839 * 179.69590 * 19 18 17 21 20 O 1.41994 * 119.99960 * 180.02562 * 20 19 18 22 21 O 1.42005 * 119.99825 * 0.03128 * 20 19 18 23 22 C 1.39335 * 120.04651 * 359.72564 * 19 18 17 24 23 C 1.37885 * 120.01987 * 359.97269 * 23 19 18 25 24 H 0.97001 * 120.00485 * 180.02562 * 3 2 1 26 25 H 1.08999 * 109.47228 * 325.27715 * 4 3 2 27 26 H 1.08001 * 120.00261 * 359.97438 * 11 10 4 28 27 H 1.07996 * 120.00007 * 180.23373 * 12 11 10 29 28 H 1.07999 * 120.00343 * 179.72324 * 13 12 11 30 29 H 1.08004 * 119.99555 * 179.97438 * 14 13 12 31 30 H 1.08003 * 119.99967 * 179.97438 * 15 14 13 32 31 H 1.07998 * 120.01105 * 359.97438 * 17 16 2 33 32 H 1.08001 * 119.98762 * 180.27373 * 18 17 16 34 33 H 0.96708 * 113.99989 * 180.02562 * 21 20 19 35 34 H 0.96699 * 113.99374 * 179.97438 * 22 20 19 36 35 H 1.07997 * 119.99313 * 180.02562 * 23 19 18 37 36 H 1.08002 * 120.01005 * 179.97438 * 24 23 19 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 1.2151 0.0000 0.0000 3 7 1.8891 1.1672 0.0000 4 6 1.1566 2.4359 -0.0062 5 6 0.7981 2.8160 1.4073 6 7 1.5931 2.7608 2.4661 7 7 0.9160 3.1712 3.4837 8 7 -0.2757 3.4728 3.1004 9 7 -0.3743 3.2640 1.8319 10 6 2.0206 3.5119 -0.6119 11 6 3.3697 3.5638 -0.3148 12 6 4.1632 4.5478 -0.8742 13 6 3.6056 5.4862 -1.7225 14 6 2.2555 5.4374 -2.0153 15 6 1.4631 4.4500 -1.4604 16 6 1.9557 -1.2826 0.0006 17 6 3.3509 -1.2831 -0.0051 18 6 4.0393 -2.4777 0.0017 19 6 3.3421 -3.6842 0.0023 20 8 3.4171 -6.2735 0.0029 21 8 5.5472 -5.0439 0.0035 22 6 1.9488 -3.6847 0.0017 23 6 1.2584 -2.4911 0.0011 24 1 2.8591 1.1672 -0.0004 25 1 0.2459 2.3268 -0.5951 26 1 3.8044 2.8335 0.3517 27 1 5.2179 4.5861 -0.6451 28 1 4.2246 6.2577 -2.1560 29 1 1.8198 6.1708 -2.6778 30 1 0.4082 4.4122 -1.6889 31 1 3.8914 -0.3481 -0.0104 32 1 5.1193 -2.4784 0.0018 33 1 3.9855 -7.0559 0.0037 34 1 5.9404 -5.9273 0.0042 35 1 1.4093 -4.6203 0.0026 36 1 0.1784 -2.4918 0.0003 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) 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 REAL300019835490.mol2 37 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 19:28:25 Heat of formation + Delta-G solvation = 191.802304 kcal Electronic energy + Delta-G solvation = -26218.627298 eV Core-core repulsion = 22133.442223 eV Total energy + Delta-G solvation = -4085.185075 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 311.116 amu Computer time = 0.85 seconds Orbital eigenvalues (eV) -41.19471 -40.64296 -39.31330 -38.45769 -35.26223 -32.53888 -32.15042 -31.87111 -31.54130 -30.92651 -30.61866 -30.57716 -29.43988 -26.04879 -23.86004 -23.34542 -22.55195 -21.58690 -20.83840 -20.51451 -19.49036 -18.67508 -16.75877 -16.39376 -15.60972 -15.43884 -15.40552 -15.30990 -14.87445 -14.59980 -14.57757 -14.46028 -13.98708 -13.98180 -13.85463 -13.43551 -13.24214 -13.20793 -12.64101 -12.37903 -12.02056 -11.91131 -11.07835 -10.90410 -10.31095 -10.28847 -10.20182 -10.06340 -10.06080 -9.94515 -9.38917 -9.05473 -8.93481 -8.77516 -8.54470 -8.42929 -8.38893 -7.73114 -5.41135 -2.18828 -0.13350 0.30974 1.44428 1.54622 2.27089 2.90354 3.25110 3.67067 3.87779 3.88528 4.07876 4.19087 4.22104 4.42160 4.50683 4.78142 5.00343 5.01745 5.11310 5.14330 5.16429 5.26922 5.31061 5.49866 5.53009 5.58302 5.63471 5.67741 5.81089 6.07299 6.16000 6.36114 6.56266 6.61437 6.76145 7.10594 7.27323 7.36606 7.52990 7.54685 7.93345 7.94330 8.13234 8.52318 11.29068 Molecular weight = 311.12amu Principal moments of inertia in cm(-1) A = 0.013914 B = 0.003892 C = 0.003408 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2011.847421 B = 7192.861720 C = 8214.096982 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.512 6.512 2 C 0.560 3.440 3 N -0.698 5.698 4 C 0.303 3.697 5 C 0.042 3.958 6 N -0.374 5.374 7 N -0.196 5.196 8 N -0.194 5.194 9 N -0.371 5.371 10 C -0.074 4.074 11 C -0.101 4.101 12 C -0.121 4.121 13 C -0.124 4.124 14 C -0.121 4.121 15 C -0.101 4.101 16 C -0.110 4.110 17 C -0.043 4.043 18 C -0.112 4.112 19 C 0.339 3.661 20 O -0.673 6.673 21 O -0.674 6.674 22 C -0.113 4.113 23 C -0.018 4.018 24 H 0.398 0.602 25 H 0.107 0.893 26 H 0.123 0.877 27 H 0.121 0.879 28 H 0.118 0.882 29 H 0.121 0.879 30 H 0.126 0.874 31 H 0.169 0.831 32 H 0.179 0.821 33 H 0.332 0.668 34 H 0.332 0.668 35 H 0.179 0.821 36 H 0.181 0.819 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.057 -4.162 -12.890 15.760 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 -0.388 6.388 2 C 0.344 3.656 3 N -0.349 5.349 4 C 0.195 3.805 5 C -0.240 4.240 6 N -0.240 5.240 7 N -0.187 5.187 8 N -0.186 5.186 9 N -0.236 5.236 10 C -0.076 4.076 11 C -0.119 4.119 12 C -0.139 4.139 13 C -0.142 4.142 14 C -0.139 4.139 15 C -0.119 4.119 16 C -0.114 4.114 17 C -0.061 4.061 18 C -0.130 4.130 19 C 0.329 3.671 20 O -0.502 6.502 21 O -0.503 6.503 22 C -0.131 4.131 23 C -0.037 4.037 24 H 0.234 0.766 25 H 0.125 0.875 26 H 0.141 0.859 27 H 0.139 0.861 28 H 0.136 0.864 29 H 0.139 0.861 30 H 0.144 0.856 31 H 0.187 0.813 32 H 0.196 0.804 33 H 0.167 0.833 34 H 0.167 0.833 35 H 0.196 0.804 36 H 0.198 0.802 Dipole moment (debyes) X Y Z Total from point charges 6.138 -2.567 -11.823 13.567 hybrid contribution 1.926 -2.147 -0.527 2.932 sum 8.064 -4.714 -12.350 15.485 Atomic orbital electron populations 1.90856 1.12731 1.86860 1.48317 1.17776 0.87274 0.82913 0.77606 1.45838 1.10118 1.05197 1.73782 1.17383 0.93391 0.79304 0.90379 1.25286 0.91342 1.11266 0.96103 1.74667 1.30648 1.21957 0.96737 1.77919 1.00456 1.17553 1.22801 1.77950 1.14846 1.21696 1.04070 1.74776 1.23090 1.19881 1.05875 1.19811 0.94053 0.97188 0.96555 1.20931 0.93322 0.99132 0.98511 1.21078 0.99735 0.95368 0.97739 1.21113 0.95294 0.98927 0.98900 1.21072 0.93993 0.98431 1.00430 1.21009 1.00058 0.94520 0.96350 1.20636 0.93785 0.95451 1.01494 1.21443 0.92567 0.95428 0.96709 1.21558 1.05092 0.85253 1.01079 1.28752 0.80226 0.54352 1.03792 1.93507 1.29807 1.26916 1.99984 1.93501 1.32453 1.24339 1.99984 1.21652 0.89272 1.01003 1.01141 1.21409 1.01691 0.86244 0.94309 0.76575 0.87499 0.85940 0.86122 0.86360 0.86084 0.85646 0.81338 0.80353 0.83273 0.83271 0.80362 0.80184 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -9.93 16.00 5.35 0.09 -9.84 16 2 C 0.56 8.56 7.74 -12.21 -0.09 8.47 16 3 N -0.70 -10.61 4.96 -56.94 -0.28 -10.89 16 4 C 0.30 5.77 2.71 -70.23 -0.19 5.58 16 5 C 0.04 1.08 7.17 -155.99 -1.12 -0.04 16 6 N -0.37 -10.28 12.45 32.58 0.41 -9.88 16 7 N -0.20 -5.96 13.46 60.35 0.81 -5.15 16 8 N -0.19 -6.02 13.46 60.35 0.81 -5.20 16 9 N -0.37 -10.84 12.45 32.58 0.41 -10.44 16 10 C -0.07 -1.23 4.94 -104.62 -0.52 -1.74 16 11 C -0.10 -1.47 9.04 -39.58 -0.36 -1.83 16 12 C -0.12 -1.52 10.05 -39.58 -0.40 -1.92 16 13 C -0.12 -1.49 10.05 -39.58 -0.40 -1.89 16 14 C -0.12 -1.55 10.05 -39.59 -0.40 -1.94 16 15 C -0.10 -1.52 9.67 -39.59 -0.38 -1.90 16 16 C -0.11 -1.18 5.88 -104.89 -0.62 -1.80 16 17 C -0.04 -0.35 9.53 -39.23 -0.37 -0.72 16 18 C -0.11 -0.96 9.74 -39.30 -0.38 -1.35 16 19 C 0.34 3.74 9.79 -38.76 -0.38 3.36 16 20 O -0.67 -11.22 17.23 -57.73 -0.99 -12.22 16 21 O -0.67 -11.15 17.23 -57.73 -0.99 -12.14 16 22 C -0.11 -1.04 9.74 -39.30 -0.38 -1.42 16 23 C -0.02 -0.17 9.58 -39.23 -0.38 -0.55 16 24 H 0.40 4.68 4.91 -40.82 -0.20 4.48 16 25 H 0.11 2.10 7.43 -51.93 -0.39 1.72 16 26 H 0.12 1.67 6.93 -52.49 -0.36 1.31 16 27 H 0.12 1.21 8.06 -52.49 -0.42 0.78 16 28 H 0.12 1.10 8.06 -52.49 -0.42 0.67 16 29 H 0.12 1.23 8.06 -52.48 -0.42 0.81 16 30 H 0.13 1.78 8.04 -52.48 -0.42 1.36 16 31 H 0.17 0.92 6.39 -52.49 -0.34 0.58 16 32 H 0.18 1.38 7.75 -52.49 -0.41 0.97 16 33 H 0.33 4.57 8.90 45.56 0.41 4.97 16 34 H 0.33 4.55 8.90 45.56 0.41 4.95 16 35 H 0.18 1.50 7.75 -52.49 -0.41 1.10 16 36 H 0.18 1.56 7.64 -52.49 -0.40 1.16 16 LS Contribution 331.73 15.07 5.00 5.00 Total: -1.00 -41.07 331.73 -4.50 -45.57 By element: Atomic # 1 Polarization: 28.25 SS G_CDS: -3.38 Total: 24.87 kcal Atomic # 6 Polarization: 6.69 SS G_CDS: -6.36 Total: 0.32 kcal Atomic # 7 Polarization: -43.71 SS G_CDS: 2.15 Total: -41.55 kcal Atomic # 8 Polarization: -32.30 SS G_CDS: -1.90 Total: -34.21 kcal Total LS contribution 5.00 Total: 5.00 kcal Total: -41.07 -4.50 -45.57 kcal The number of atoms in the molecule is 36 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. REAL300019835490.mol2 37 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 237.373 kcal (2) G-P(sol) polarization free energy of solvation -41.075 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 196.298 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.496 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.570 kcal (6) G-S(sol) free energy of system = (1) + (5) 191.802 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.85 seconds