Wall clock time and date at job start Tue Jan 14 2020 11:10:10 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 1.53001 * 1 3 3 N 1.46503 * 109.47211 * 2 1 4 4 C 1.34775 * 119.99632 * 275.00026 * 3 2 1 5 5 O 1.21579 * 120.00235 * 359.97438 * 4 3 2 6 6 N 1.34785 * 119.99588 * 180.02562 * 4 3 2 7 7 C 1.39186 * 119.99810 * 174.17935 * 6 4 3 8 8 C 1.35166 * 120.01046 * 334.89529 * 7 6 4 9 9 C 1.40114 * 122.27967 * 180.02562 * 8 7 6 10 10 C 1.34680 * 122.50756 * 359.97438 * 9 8 7 11 11 C 1.47644 * 120.35062 * 0.02562 * 10 9 8 12 12 C 1.48118 * 117.50005 * 359.72714 * 11 10 9 13 13 N 1.32245 * 116.67418 * 180.30466 * 12 11 10 14 Xx 1.67117 * 100.50111 * 0.25383 * 13 12 11 15 14 N 1.32728 * 125.96735 * 180.02562 * 11 10 9 16 15 C 1.53006 * 109.46936 * 119.99615 * 2 1 3 17 16 H 1.08993 * 112.84880 * 294.41130 * 16 2 1 18 17 C 1.53778 * 113.61163 * 163.09903 * 16 2 1 19 18 C 1.53780 * 87.07886 * 220.01897 * 18 16 2 20 19 H 1.08996 * 113.61741 * 270.88483 * 19 18 16 21 20 C 1.50705 * 113.69031 * 139.99494 * 19 18 16 22 21 O 1.21925 * 120.00093 * 52.46323 * 21 19 18 23 22 O 1.21921 * 120.00212 * 232.46978 * 21 19 18 24 23 C 1.53781 * 113.60922 * 65.60267 * 16 2 1 25 24 C 1.53005 * 113.61451 * 254.52669 * 24 16 2 26 25 C 1.53000 * 113.61778 * 25.43559 * 24 16 2 27 26 H 1.08996 * 109.46916 * 175.04438 * 1 2 3 28 27 H 1.08996 * 109.47221 * 295.05291 * 1 2 3 29 28 H 1.09005 * 109.46669 * 55.05185 * 1 2 3 30 29 H 1.09000 * 109.47290 * 239.99668 * 2 1 3 31 30 H 0.97003 * 119.99693 * 94.71911 * 3 2 1 32 31 H 0.97000 * 120.00000 * 354.17360 * 6 4 3 33 32 H 1.07997 * 118.85445 * 359.97438 * 8 7 6 34 33 H 1.08003 * 118.74797 * 179.97438 * 9 8 7 35 34 H 1.07995 * 119.82352 * 179.97438 * 10 9 8 36 35 H 1.09000 * 113.61782 * 334.56747 * 18 16 2 37 36 H 1.09002 * 113.61250 * 105.47486 * 18 16 2 38 37 H 1.09000 * 109.46953 * 60.00117 * 25 24 16 39 38 H 1.08997 * 109.47016 * 180.02562 * 25 24 16 40 39 H 1.08997 * 109.46719 * 300.00360 * 25 24 16 41 40 H 1.08997 * 109.47331 * 64.96228 * 26 24 16 42 41 H 1.09000 * 109.46772 * 184.96734 * 26 24 16 43 42 H 1.08994 * 109.46700 * 304.96380 * 26 24 16 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 7 2.0184 1.3812 0.0000 4 6 2.1471 2.0504 -1.1628 5 8 1.8583 1.5077 -2.2117 6 7 2.5969 3.3210 -1.1628 7 6 2.8451 3.9713 -2.3681 8 6 3.1345 3.2537 -3.4764 9 6 3.3927 3.8588 -4.7135 10 6 3.3702 5.1945 -4.8845 11 6 3.0663 6.0871 -3.7484 12 6 2.7865 5.4555 -2.4382 13 7 2.5103 6.2698 -1.4335 14 7 3.0140 7.4127 -3.7908 15 6 2.0400 -0.7212 1.2494 16 1 1.7897 -0.1977 2.1720 17 6 3.5164 -1.1416 1.1583 18 6 3.1047 -2.4509 1.8520 19 1 3.1468 -2.4006 2.9400 20 6 3.7900 -3.6724 1.2957 21 8 5.0053 -3.7000 1.2019 22 8 3.1292 -4.6330 0.9392 23 6 1.6965 -2.2199 1.2787 24 6 0.5721 -2.5720 2.2548 25 6 1.4925 -2.8293 -0.1098 26 1 -0.3633 -1.0238 -0.0888 27 1 -0.3633 0.4352 0.9309 28 1 -0.3633 0.5887 -0.8424 29 1 1.8934 -0.5139 -0.8899 30 1 2.2452 1.8154 0.8372 31 1 2.7475 3.7822 -0.3229 32 1 3.1686 2.1765 -3.4057 33 1 3.6184 3.2302 -5.5622 34 1 3.5763 5.6149 -5.8577 35 1 3.8685 -1.2810 0.1362 36 1 4.1845 -0.5220 1.7565 37 1 -0.3344 -2.0360 1.9734 38 1 0.3850 -3.6453 2.2217 39 1 0.8649 -2.2854 3.2648 40 1 2.4311 -2.7957 -0.6628 41 1 1.1675 -3.8647 -0.0079 42 1 0.7334 -2.2615 -0.6477 RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300013458603.mol2 43 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 11:10:10 Heat of formation + Delta-G solvation = 72.399913 kcal Electronic energy + Delta-G solvation = -28358.871096 eV Core-core repulsion = 24265.655559 eV Total energy + Delta-G solvation = -4093.215537 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 315.160 amu Computer time = 4.28 seconds Orbital eigenvalues (eV) -41.16722 -39.96773 -38.78031 -36.47433 -35.52817 -34.86222 -34.37034 -32.26060 -32.12835 -30.61498 -29.94481 -28.60428 -26.73062 -25.87698 -25.59183 -23.18670 -21.95842 -21.45048 -21.14234 -20.52019 -19.07498 -18.18077 -17.23674 -16.95811 -16.38795 -15.97057 -15.59419 -15.41562 -14.67467 -14.55295 -14.34065 -14.21883 -14.07271 -13.56048 -13.33309 -13.30660 -12.86361 -12.69534 -12.66389 -12.48440 -12.44785 -12.23583 -11.83755 -11.67992 -11.32747 -11.17701 -11.15051 -11.05843 -10.88563 -10.48891 -10.29586 -10.25234 -9.99260 -9.57234 -9.24453 -9.08484 -8.36595 -8.15651 -7.47631 -7.35110 -6.80675 -2.05215 -0.61090 1.24890 1.60527 2.08554 2.71705 3.15565 3.37490 3.78562 4.01267 4.18909 4.67202 4.75151 4.88963 5.01673 5.13421 5.15468 5.40342 5.46166 5.49841 5.54772 5.56330 5.62672 5.78265 5.81831 5.83157 5.95096 5.97287 5.98488 6.10220 6.10438 6.19340 6.22719 6.37578 6.42563 6.49323 6.52443 6.58101 6.61749 6.65235 6.68456 6.88737 6.94979 7.09814 7.33056 7.41932 7.55959 8.16056 10.69820 11.10382 Molecular weight = 315.16amu Principal moments of inertia in cm(-1) A = 0.023377 B = 0.003078 C = 0.002969 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1197.480038 B = 9093.444130 C = 9428.091425 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.165 4.165 2 C 0.168 3.832 3 N -0.721 5.721 4 C 0.705 3.295 5 O -0.558 6.558 6 N -0.667 5.667 7 C 0.242 3.758 8 C -0.160 4.160 9 C 0.000 4.000 10 C -0.131 4.131 11 C 0.197 3.803 12 C 0.144 3.856 13 N -0.387 5.387 14 N -0.286 5.286 15 C -0.121 4.121 16 H 0.086 0.914 17 C -0.104 4.104 18 C -0.168 4.168 19 H 0.077 0.923 20 C 0.502 3.498 21 O -0.705 6.705 22 O -0.692 6.692 23 C -0.044 4.044 24 C -0.130 4.130 25 C -0.116 4.116 26 H 0.078 0.922 27 H 0.053 0.947 28 H 0.055 0.945 29 H 0.098 0.902 30 H 0.398 0.602 31 H 0.413 0.587 32 H 0.174 0.826 33 H 0.154 0.846 34 H 0.164 0.836 35 H 0.076 0.924 36 H 0.055 0.945 37 H 0.046 0.954 38 H 0.059 0.941 39 H 0.046 0.954 40 H 0.053 0.947 41 H 0.071 0.929 42 H 0.041 0.959 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.759 17.688 -8.142 20.306 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 -0.223 4.223 2 C 0.064 3.936 3 N -0.374 5.374 4 C 0.405 3.595 5 O -0.434 6.434 6 N -0.311 5.311 7 C 0.136 3.864 8 C -0.188 4.188 9 C -0.023 4.023 10 C -0.157 4.157 11 C -0.032 4.032 12 C -0.090 4.090 13 N -0.145 5.145 14 N -0.044 5.044 15 C -0.140 4.140 16 H 0.104 0.896 17 C -0.141 4.141 18 C -0.189 4.189 19 H 0.095 0.905 20 C 0.338 3.662 21 O -0.622 6.622 22 O -0.608 6.608 23 C -0.044 4.044 24 C -0.187 4.187 25 C -0.172 4.172 26 H 0.096 0.904 27 H 0.072 0.928 28 H 0.074 0.926 29 H 0.116 0.884 30 H 0.232 0.768 31 H 0.249 0.751 32 H 0.191 0.809 33 H 0.172 0.828 34 H 0.181 0.819 35 H 0.095 0.905 36 H 0.073 0.927 37 H 0.065 0.935 38 H 0.079 0.921 39 H 0.065 0.935 40 H 0.072 0.928 41 H 0.090 0.910 42 H 0.059 0.941 Dipole moment (debyes) X Y Z Total from point charges -6.262 19.253 -7.989 21.765 hybrid contribution 0.148 0.271 0.880 0.933 sum -6.114 19.523 -7.109 21.658 Atomic orbital electron populations 1.22284 0.95358 1.03127 1.01506 1.21125 0.93697 0.78313 1.00422 1.45365 1.69728 1.15518 1.06800 1.15833 0.78187 0.80085 0.85368 1.90910 1.55284 1.67267 1.29957 1.42552 1.67383 1.13618 1.07575 1.17556 0.97822 0.83637 0.87392 1.21120 1.02978 1.03392 0.91295 1.20959 0.89647 0.94060 0.97673 1.21650 1.11378 0.91356 0.91289 1.26618 0.90617 0.94726 0.91244 1.24626 1.03013 0.92097 0.89262 1.87848 0.93324 1.22461 1.10841 1.87973 1.11816 1.08675 0.95895 1.23104 0.98341 0.96435 0.96120 0.89560 1.22604 0.93402 0.96934 1.01194 1.23783 0.95629 1.00057 0.99442 0.90468 1.17965 0.85955 0.84486 0.77786 1.90616 1.18813 1.86226 1.66514 1.90593 1.70702 1.39571 1.59920 1.21439 0.95185 0.91133 0.96690 1.21723 0.97237 1.01789 0.97974 1.21626 1.00642 1.01118 0.93861 0.90382 0.92809 0.92565 0.88396 0.76843 0.75061 0.80920 0.82831 0.81864 0.90502 0.92659 0.93471 0.92144 0.93533 0.92816 0.90988 0.94076 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 71. 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 -0.16 -2.04 8.87 37.16 0.33 -1.71 16 2 C 0.17 2.29 1.69 -67.93 -0.11 2.18 16 3 N -0.72 -8.02 5.08 -58.67 -0.30 -8.32 16 4 C 0.70 8.37 8.30 -86.91 -0.72 7.65 16 5 O -0.56 -8.09 13.16 5.30 0.07 -8.02 16 6 N -0.67 -6.45 5.36 -12.63 -0.07 -6.52 16 7 C 0.24 2.37 6.64 -81.29 -0.54 1.83 16 8 C -0.16 -1.37 8.58 -39.97 -0.34 -1.71 16 9 C 0.00 0.00 9.83 -40.14 -0.39 -0.39 16 10 C -0.13 -0.75 10.27 -37.00 -0.38 -1.13 16 11 C 0.20 1.91 7.36 -79.59 -0.59 1.32 16 12 C 0.14 1.57 7.33 -79.31 -0.58 0.99 16 13 N -0.39 -5.09 18.96 35.14 0.67 -4.42 16 14 N -0.29 -3.38 19.05 34.97 0.67 -2.71 16 15 C -0.12 -1.87 2.76 -89.81 -0.25 -2.12 16 16 H 0.09 1.16 8.10 -51.93 -0.42 0.74 16 17 C -0.10 -2.04 6.75 -25.92 -0.17 -2.21 16 18 C -0.17 -4.00 3.72 -90.96 -0.34 -4.34 16 19 H 0.08 1.76 7.96 -51.93 -0.41 1.34 16 20 C 0.50 15.94 6.52 36.01 0.23 16.18 16 21 O -0.70 -25.05 17.88 -20.23 -0.36 -25.41 16 22 O -0.69 -23.47 15.46 -20.23 -0.31 -23.78 16 23 C -0.04 -0.84 0.69 -153.69 -0.11 -0.94 16 24 C -0.13 -2.18 9.19 37.16 0.34 -1.84 16 25 C -0.12 -2.36 6.33 37.16 0.24 -2.13 16 26 H 0.08 1.00 5.54 -51.93 -0.29 0.72 16 27 H 0.05 0.59 8.14 -51.93 -0.42 0.17 16 28 H 0.06 0.71 8.14 -51.93 -0.42 0.29 16 29 H 0.10 1.59 6.34 -51.93 -0.33 1.27 16 30 H 0.40 3.41 8.63 -40.82 -0.35 3.05 16 31 H 0.41 3.26 8.78 -40.82 -0.36 2.90 16 32 H 0.17 1.75 5.61 -52.49 -0.29 1.46 16 33 H 0.15 0.34 8.06 -52.48 -0.42 -0.09 16 34 H 0.16 0.47 8.06 -52.49 -0.42 0.05 16 35 H 0.08 1.66 7.57 -51.93 -0.39 1.27 16 36 H 0.05 1.00 8.14 -51.93 -0.42 0.57 16 37 H 0.05 0.65 7.60 -51.93 -0.39 0.26 16 38 H 0.06 1.10 8.11 -51.93 -0.42 0.68 16 39 H 0.05 0.73 7.94 -51.93 -0.41 0.32 16 40 H 0.05 1.24 6.70 -51.93 -0.35 0.89 16 41 H 0.07 1.63 7.22 -51.93 -0.37 1.25 16 42 H 0.04 0.68 5.01 -51.93 -0.26 0.42 16 LS Contribution 341.39 15.07 5.14 5.14 Total: -1.00 -39.77 341.39 -5.05 -44.83 By element: Atomic # 1 Polarization: 24.75 SS G_CDS: -7.17 Total: 17.57 kcal Atomic # 6 Polarization: 15.03 SS G_CDS: -3.39 Total: 11.64 kcal Atomic # 7 Polarization: -22.94 SS G_CDS: 0.97 Total: -21.97 kcal Atomic # 8 Polarization: -56.61 SS G_CDS: -0.60 Total: -57.22 kcal Total LS contribution 5.14 Total: 5.14 kcal Total: -39.77 -5.05 -44.83 kcal The number of atoms in the molecule is 42 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. REAL300013458603.mol2 43 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 117.227 kcal (2) G-P(sol) polarization free energy of solvation -39.775 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 77.452 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.052 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.827 kcal (6) G-S(sol) free energy of system = (1) + (5) 72.400 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.28 seconds