Wall clock time and date at job start Mon Jan 13 2020 19:07:36 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21583 * 1 3 3 N 1.34772 * 120.00364 * 2 1 4 4 C 1.39192 * 119.99944 * 5.54274 * 3 2 1 5 5 C 1.35164 * 120.00683 * 25.12866 * 4 3 2 6 6 C 1.40129 * 122.27502 * 179.71165 * 5 4 3 7 7 C 1.34672 * 122.50496 * 0.57056 * 6 5 4 8 8 C 1.47636 * 120.35207 * 359.73513 * 7 6 5 9 9 C 1.48108 * 117.50391 * 359.97438 * 8 7 6 10 10 N 1.32249 * 116.68050 * 180.02562 * 9 8 7 11 Xx 1.67121 * 100.49791 * 0.02562 * 10 9 8 12 11 N 1.32740 * 125.97000 * 180.02562 * 8 7 6 13 12 N 1.34777 * 119.99790 * 179.97438 * 2 1 3 14 13 C 1.47424 * 125.64941 * 180.02562 * 13 2 1 15 14 C 1.54910 * 104.83133 * 155.83808 * 14 13 2 16 15 C 1.55157 * 101.58365 * 37.00917 * 15 14 13 17 16 C 1.47020 * 125.64679 * 359.72039 * 13 2 1 18 17 C 1.50697 * 109.88710 * 61.67321 * 17 13 2 19 18 N 1.32105 * 126.53082 * 43.23396 * 18 17 13 20 19 N 1.28947 * 107.64306 * 179.86963 * 19 18 17 21 20 N 1.28788 * 108.88930 * 0.39978 * 20 19 18 22 21 N 1.28940 * 108.89265 * 359.74752 * 21 20 19 23 22 H 0.97002 * 120.00213 * 185.82353 * 3 2 1 24 23 H 1.08000 * 118.85964 * 359.97438 * 5 4 3 25 24 H 1.07997 * 118.74401 * 180.28202 * 6 5 4 26 25 H 1.08000 * 119.81883 * 179.74676 * 7 6 5 27 26 H 1.09003 * 110.36243 * 274.67400 * 14 13 2 28 27 H 1.08995 * 110.36810 * 36.99698 * 14 13 2 29 28 H 1.08999 * 111.00040 * 155.08190 * 15 14 13 30 29 H 1.09001 * 111.00036 * 278.93562 * 15 14 13 31 30 H 1.08999 * 110.71949 * 82.85934 * 16 15 14 32 31 H 1.09003 * 110.72022 * 206.13478 * 16 15 14 33 32 H 1.09009 * 109.88521 * 300.50951 * 17 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 1.2158 0.0000 0.0000 3 7 1.8898 1.1671 0.0000 4 6 1.1988 2.3698 0.1164 5 6 -0.0109 2.3988 0.7189 6 6 -0.7447 3.5833 0.8671 7 6 -0.3023 4.7706 0.4109 8 6 1.0032 4.8681 -0.2715 9 6 1.7885 3.6220 -0.4269 10 7 2.9555 3.7281 -1.0400 11 7 1.5456 5.9758 -0.7624 12 7 1.8897 -1.1672 0.0005 13 6 3.3567 -1.3124 0.0011 14 6 3.6166 -2.7110 0.6145 15 6 2.4367 -3.5316 0.0299 16 6 1.2834 -2.5066 0.0070 17 6 0.4541 -2.6999 -1.2364 18 7 0.7883 -2.3523 -2.4664 19 7 -0.1835 -2.6877 -3.2449 20 7 -1.1167 -3.2256 -2.5389 21 7 -0.7478 -3.2439 -1.3035 22 1 2.8560 1.1693 -0.0852 23 1 -0.4241 1.4779 1.1029 24 1 -1.7037 3.5416 1.3621 25 1 -0.9058 5.6562 0.5451 26 1 3.7428 -1.2671 -1.0173 27 1 3.8144 -0.5375 0.6160 28 1 4.5740 -3.1118 0.2816 29 1 3.5665 -2.6757 1.7028 30 1 2.6695 -3.8782 -0.9770 31 1 2.1908 -4.3709 0.6806 32 1 0.6601 -2.6272 0.8931 RHF calculation, no. of doubly occupied orbitals= 53 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=WATER REAL300020232017.mol2 33 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 19:07:36 Heat of formation + Delta-G solvation = 213.714892 kcal Electronic energy + Delta-G solvation = -23608.671345 eV Core-core repulsion = 19951.867383 eV Total energy + Delta-G solvation = -3656.803962 eV No. of doubly occupied orbitals = 53 Molecular weight (most abundant/longest-lived isotopes) = 283.110 amu Computer time = 4.46 seconds Orbital eigenvalues (eV) -43.33528 -42.01028 -40.01176 -38.65556 -36.34692 -35.19504 -33.49380 -32.82150 -32.47001 -32.26798 -29.53791 -29.11875 -26.65412 -25.19680 -23.26895 -22.87675 -22.58316 -22.14628 -21.43683 -20.41885 -19.35011 -18.04793 -17.64472 -16.96832 -16.62813 -16.39174 -16.31734 -15.77603 -15.32823 -15.05847 -14.85563 -14.31195 -14.21276 -14.09072 -14.03679 -13.51802 -13.36773 -13.01667 -12.72448 -12.60530 -12.29644 -12.16197 -11.83556 -11.73355 -11.36362 -11.21996 -11.09186 -10.64124 -10.61096 -10.02437 -9.72811 -9.25059 -8.90433 -2.86372 -1.36117 0.46059 0.92253 1.08735 1.84145 2.19741 2.20785 2.42213 2.56233 2.79530 3.29986 3.48513 3.51714 3.66502 3.76129 4.04414 4.11346 4.15749 4.21070 4.49322 4.50923 4.64094 4.72154 4.81885 4.88132 4.96599 5.10343 5.10913 5.19173 5.25431 5.31006 5.38036 5.43700 5.69145 5.75833 5.79562 5.97218 6.36248 6.64153 7.19446 9.08010 Molecular weight = 283.11amu Principal moments of inertia in cm(-1) A = 0.020414 B = 0.005594 C = 0.005008 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1371.252729 B = 5004.591106 C = 5589.312301 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.589 6.589 2 C 0.719 3.281 3 N -0.653 5.653 4 C 0.216 3.784 5 C -0.154 4.154 6 C 0.017 3.983 7 C -0.116 4.116 8 C 0.199 3.801 9 C 0.149 3.851 10 N -0.458 5.458 11 N -0.293 5.293 12 N -0.610 5.610 13 C 0.085 3.915 14 C -0.105 4.105 15 C -0.113 4.113 16 C 0.262 3.738 17 C 0.068 3.932 18 N -0.395 5.395 19 N -0.228 5.228 20 N -0.222 5.222 21 N -0.403 5.403 22 H 0.419 0.581 23 H 0.156 0.844 24 H 0.201 0.799 25 H 0.209 0.791 26 H 0.061 0.939 27 H 0.107 0.893 28 H 0.114 0.886 29 H 0.107 0.893 30 H 0.054 0.946 31 H 0.108 0.892 32 H 0.087 0.913 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.518 10.268 16.567 20.551 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 -0.467 6.467 2 C 0.422 3.578 3 N -0.298 5.298 4 C 0.110 3.890 5 C -0.182 4.182 6 C -0.006 4.006 7 C -0.142 4.142 8 C -0.027 4.027 9 C -0.083 4.083 10 N -0.217 5.217 11 N -0.053 5.053 12 N -0.346 5.346 13 C -0.036 4.036 14 C -0.143 4.143 15 C -0.153 4.153 16 C 0.155 3.845 17 C -0.216 4.216 18 N -0.259 5.259 19 N -0.220 5.220 20 N -0.214 5.214 21 N -0.267 5.267 22 H 0.257 0.743 23 H 0.174 0.826 24 H 0.218 0.782 25 H 0.225 0.775 26 H 0.079 0.921 27 H 0.125 0.875 28 H 0.132 0.868 29 H 0.126 0.874 30 H 0.073 0.927 31 H 0.127 0.873 32 H 0.105 0.895 Dipole moment (debyes) X Y Z Total from point charges 7.066 11.484 14.335 19.679 hybrid contribution 0.142 -0.420 -0.012 0.444 sum 7.208 11.063 14.323 19.481 Atomic orbital electron populations 1.90909 1.12751 1.85605 1.57424 1.15382 0.84573 0.79973 0.77907 1.42292 1.11169 1.02148 1.74196 1.17869 0.94849 0.80716 0.95544 1.21269 0.94087 1.01927 1.00902 1.21369 0.99671 0.88738 0.90838 1.22292 0.83937 1.02276 1.05689 1.27518 0.92229 0.92891 0.90023 1.24431 0.93402 0.89173 1.01323 1.87825 1.06297 1.28404 0.99177 1.87948 1.08939 0.96887 1.11477 1.47550 1.08670 1.03140 1.75191 1.22722 0.77941 1.01123 1.01831 1.22772 0.98305 0.91274 1.01946 1.22648 0.93370 0.97033 1.02201 1.19488 0.93258 0.81670 0.90093 1.26221 0.94372 1.04887 0.96164 1.74472 1.25264 1.24520 1.01626 1.77870 0.98672 1.17582 1.27856 1.77857 1.24730 1.21254 0.97604 1.74515 1.13389 1.24239 1.14565 0.74336 0.82639 0.78211 0.77459 0.92052 0.87451 0.86772 0.87441 0.92692 0.87341 0.89472 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 79. 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 -0.59 -26.94 13.32 -3.98 -0.05 -26.99 16 2 C 0.72 27.02 8.05 179.06 1.44 28.46 16 3 N -0.65 -19.67 5.30 -312.14 -1.65 -21.33 16 4 C 0.22 6.02 6.64 40.06 0.27 6.29 16 5 C -0.15 -3.60 8.58 22.02 0.19 -3.41 16 6 C 0.02 0.22 9.83 21.91 0.22 0.44 16 7 C -0.12 -1.50 10.27 23.94 0.25 -1.26 16 8 C 0.20 4.68 7.36 44.11 0.32 5.01 16 9 C 0.15 4.32 7.33 44.50 0.33 4.65 16 10 N -0.46 -15.64 18.95 -42.74 -0.81 -16.45 16 11 N -0.29 -8.00 19.05 -43.28 -0.82 -8.83 16 12 N -0.61 -21.11 3.05 -810.06 -2.47 -23.58 16 13 C 0.09 2.00 6.53 86.86 0.57 2.56 16 14 C -0.11 -1.90 7.08 31.99 0.23 -1.67 16 15 C -0.11 -3.27 6.46 31.78 0.21 -3.06 16 16 C 0.26 10.38 3.40 44.59 0.15 10.53 16 17 C 0.07 3.73 6.29 138.58 0.87 4.60 16 18 N -0.39 -24.07 12.43 -51.29 -0.64 -24.70 16 19 N -0.23 -15.10 13.47 37.02 0.50 -14.60 16 20 N -0.22 -14.76 13.47 37.02 0.50 -14.26 16 21 N -0.40 -24.97 12.43 -51.29 -0.64 -25.60 16 22 H 0.42 10.90 7.31 -92.71 -0.68 10.22 16 23 H 0.16 4.33 5.60 -2.91 -0.02 4.32 16 24 H 0.20 0.83 8.06 -2.91 -0.02 0.81 16 25 H 0.21 0.93 8.06 -2.91 -0.02 0.91 16 26 H 0.06 1.61 8.14 -2.39 -0.02 1.59 16 27 H 0.11 1.72 7.39 -2.39 -0.02 1.71 16 28 H 0.11 1.49 8.14 -2.39 -0.02 1.47 16 29 H 0.11 1.39 8.14 -2.39 -0.02 1.37 16 30 H 0.05 1.90 7.85 -2.39 -0.02 1.88 16 31 H 0.11 2.59 8.14 -2.39 -0.02 2.58 16 32 H 0.09 3.40 8.14 -2.38 -0.02 3.38 16 Total: -1.00 -91.04 284.28 -1.94 -92.98 By element: Atomic # 1 Polarization: 31.11 SS G_CDS: -0.87 Total: 30.24 kcal Atomic # 6 Polarization: 48.10 SS G_CDS: 5.03 Total: 53.13 kcal Atomic # 7 Polarization: -143.32 SS G_CDS: -6.04 Total: -149.36 kcal Atomic # 8 Polarization: -26.94 SS G_CDS: -0.05 Total: -26.99 kcal Total: -91.04 -1.94 -92.98 kcal The number of atoms in the molecule is 32 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. REAL300020232017.mol2 33 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 306.692 kcal (2) G-P(sol) polarization free energy of solvation -91.040 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 215.652 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.937 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -92.977 kcal (6) G-S(sol) free energy of system = (1) + (5) 213.715 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.46 seconds