Wall clock time and date at job start Mon Jan 13 2020 19:07:41 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 1.21583 * 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV 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 19:07:41 Heat of formation + Delta-G solvation = 253.012273 kcal Electronic energy + Delta-G solvation = -23606.967283 eV Core-core repulsion = 19951.867383 eV Total energy + Delta-G solvation = -3655.099900 eV No. of doubly occupied orbitals = 53 Molecular weight (most abundant/longest-lived isotopes) = 283.110 amu Computer time = 3.20 seconds Orbital eigenvalues (eV) -41.11370 -40.63513 -38.88367 -37.40232 -35.07909 -34.22253 -32.28061 -31.12528 -30.68250 -30.42727 -28.47407 -27.44784 -25.62964 -23.90344 -21.83321 -21.33257 -21.15346 -20.50760 -19.96053 -19.07887 -17.95506 -16.88380 -16.39316 -15.76392 -15.66766 -15.14319 -14.54757 -14.13479 -13.99914 -13.84528 -13.53060 -13.11818 -12.99947 -12.94863 -12.40988 -12.29797 -12.15442 -11.97294 -11.46382 -11.19391 -11.15629 -10.94961 -10.64550 -10.09310 -9.98688 -9.80498 -8.94628 -8.41948 -8.24836 -8.20904 -8.12045 -7.87327 -7.54953 -1.81717 -0.35788 1.52070 1.82786 2.33592 3.08315 3.48778 3.56639 3.83199 4.25718 4.39319 4.42331 4.66759 4.68233 4.86709 4.94137 4.99650 5.07071 5.35614 5.39947 5.49383 5.61489 5.74390 5.77039 5.89084 5.90232 6.03241 6.04974 6.11760 6.23905 6.32255 6.41237 6.56467 6.76187 6.87130 7.56830 7.92951 8.11636 8.15903 8.56857 8.71518 11.46889 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 -0.541 6.541 2 C 0.724 3.276 3 N -0.664 5.664 4 C 0.246 3.754 5 C -0.163 4.163 6 C -0.001 4.001 7 C -0.132 4.132 8 C 0.196 3.804 9 C 0.147 3.853 10 N -0.378 5.378 11 N -0.300 5.300 12 N -0.606 5.606 13 C 0.095 3.905 14 C -0.127 4.127 15 C -0.118 4.118 16 C 0.271 3.729 17 C 0.050 3.950 18 N -0.378 5.378 19 N -0.200 5.200 20 N -0.197 5.197 21 N -0.378 5.378 22 H 0.411 0.589 23 H 0.173 0.827 24 H 0.152 0.848 25 H 0.163 0.837 26 H 0.074 0.926 27 H 0.069 0.931 28 H 0.084 0.916 29 H 0.077 0.923 30 H 0.082 0.918 31 H 0.084 0.916 32 H 0.086 0.914 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.241 8.824 13.999 17.686 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 -0.414 6.414 2 C 0.427 3.573 3 N -0.308 5.308 4 C 0.139 3.861 5 C -0.190 4.190 6 C -0.024 4.024 7 C -0.158 4.158 8 C -0.033 4.033 9 C -0.087 4.087 10 N -0.135 5.135 11 N -0.058 5.058 12 N -0.343 5.343 13 C -0.028 4.028 14 C -0.165 4.165 15 C -0.157 4.157 16 C 0.164 3.836 17 C -0.233 4.233 18 N -0.244 5.244 19 N -0.191 5.191 20 N -0.189 5.189 21 N -0.243 5.243 22 H 0.247 0.753 23 H 0.190 0.810 24 H 0.170 0.830 25 H 0.180 0.820 26 H 0.092 0.908 27 H 0.088 0.912 28 H 0.103 0.897 29 H 0.095 0.905 30 H 0.101 0.899 31 H 0.103 0.897 32 H 0.104 0.896 Dipole moment (debyes) X Y Z Total from point charges 6.742 10.015 11.764 16.857 hybrid contribution 0.418 -0.177 0.691 0.827 sum 7.159 9.838 12.455 17.412 Atomic orbital electron populations 1.90950 1.10700 1.84616 1.55180 1.15156 0.84912 0.78991 0.78270 1.42603 1.10876 1.02781 1.74558 1.17609 0.93811 0.80681 0.93961 1.21112 0.94669 1.00895 1.02364 1.20928 0.98729 0.90635 0.92140 1.21621 0.86678 1.00419 1.07130 1.26464 0.91527 0.93025 0.92271 1.24782 0.93517 0.90059 1.00343 1.87820 1.05846 1.18800 1.01080 1.87945 1.13255 0.97100 1.07522 1.47478 1.06739 1.04312 1.75735 1.22369 0.80832 0.98288 1.01345 1.22732 0.99177 0.94133 1.00497 1.22671 0.93302 0.97036 1.02682 1.19149 0.91987 0.78790 0.93643 1.25111 0.95166 1.08386 0.94635 1.74537 1.25542 1.23767 1.00512 1.77928 0.97903 1.16492 1.26800 1.77923 1.24022 1.20256 0.96663 1.74582 1.11670 1.22812 1.15232 0.75300 0.81009 0.83023 0.81983 0.90774 0.91241 0.89745 0.90464 0.89937 0.89733 0.89624 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 84. 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 -0.54 -12.17 13.32 5.29 0.07 -12.10 16 2 C 0.72 13.59 8.05 -86.92 -0.70 12.89 16 3 N -0.66 -9.99 5.30 -12.63 -0.07 -10.06 16 4 C 0.25 3.49 6.64 -81.29 -0.54 2.95 16 5 C -0.16 -2.03 8.58 -39.97 -0.34 -2.37 16 6 C 0.00 0.00 9.83 -40.13 -0.39 -0.40 16 7 C -0.13 -1.15 10.27 -37.01 -0.38 -1.53 16 8 C 0.20 2.51 7.36 -79.59 -0.59 1.93 16 9 C 0.15 2.14 7.33 -79.31 -0.58 1.56 16 10 N -0.38 -6.27 18.95 35.14 0.67 -5.60 16 11 N -0.30 -4.38 19.05 34.97 0.67 -3.72 16 12 N -0.61 -10.74 3.05 -170.01 -0.52 -11.26 16 13 C 0.09 1.22 6.53 -2.53 -0.02 1.20 16 14 C -0.13 -1.40 7.08 -24.58 -0.17 -1.57 16 15 C -0.12 -1.82 6.46 -24.90 -0.16 -1.98 16 16 C 0.27 5.45 3.40 -68.11 -0.23 5.22 16 17 C 0.05 1.35 6.29 -156.72 -0.99 0.37 16 18 N -0.38 -11.32 12.43 32.44 0.40 -10.92 16 19 N -0.20 -6.46 13.47 60.35 0.81 -5.65 16 20 N -0.20 -6.39 13.47 60.35 0.81 -5.57 16 21 N -0.38 -11.51 12.43 32.44 0.40 -11.11 16 22 H 0.41 5.35 7.31 -40.82 -0.30 5.05 16 23 H 0.17 2.45 5.60 -52.49 -0.29 2.16 16 24 H 0.15 0.77 8.06 -52.49 -0.42 0.35 16 25 H 0.16 0.90 8.06 -52.49 -0.42 0.47 16 26 H 0.07 1.02 8.14 -51.93 -0.42 0.60 16 27 H 0.07 0.67 7.39 -51.93 -0.38 0.28 16 28 H 0.08 0.75 8.14 -51.93 -0.42 0.33 16 29 H 0.08 0.71 8.14 -51.93 -0.42 0.29 16 30 H 0.08 1.47 7.85 -51.93 -0.41 1.06 16 31 H 0.08 1.13 8.14 -51.93 -0.42 0.71 16 32 H 0.09 1.70 8.14 -51.92 -0.42 1.28 16 LS Contribution 284.28 15.07 4.28 4.28 Total: -1.00 -38.96 284.28 -1.91 -40.86 By element: Atomic # 1 Polarization: 16.92 SS G_CDS: -4.34 Total: 12.58 kcal Atomic # 6 Polarization: 23.35 SS G_CDS: -5.09 Total: 18.25 kcal Atomic # 7 Polarization: -67.06 SS G_CDS: 3.18 Total: -63.88 kcal Atomic # 8 Polarization: -12.17 SS G_CDS: 0.07 Total: -12.10 kcal Total LS contribution 4.28 Total: 4.28 kcal Total: -38.96 -1.91 -40.86 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 293.876 kcal (2) G-P(sol) polarization free energy of solvation -38.958 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 254.918 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.905 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -40.863 kcal (6) G-S(sol) free energy of system = (1) + (5) 253.012 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.20 seconds