Wall clock time and date at job start Tue Jan 14 2020 11:33:45 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 1.52994 * 1 3 3 C 1.53007 * 109.46949 * 2 1 4 4 C 1.53003 * 109.46845 * 174.99950 * 3 2 1 5 5 C 1.50704 * 109.46936 * 179.97438 * 4 3 2 6 6 O 1.21914 * 119.99982 * 359.97438 * 5 4 3 7 7 O 1.21926 * 119.99703 * 179.97438 * 5 4 3 8 8 N 1.46499 * 109.47570 * 239.99507 * 2 1 3 9 9 C 1.34775 * 119.99934 * 275.00027 * 8 2 1 10 10 O 1.21582 * 119.99786 * 0.02562 * 9 8 2 11 11 N 1.34769 * 119.99995 * 179.97438 * 9 8 2 12 12 C 1.39192 * 120.00140 * 184.54661 * 11 9 8 13 13 C 1.35161 * 120.00554 * 324.99922 * 12 11 9 14 14 C 1.40124 * 122.27899 * 179.97438 * 13 12 11 15 15 C 1.34676 * 122.50437 * 0.02562 * 14 13 12 16 16 C 1.47645 * 120.35172 * 359.97438 * 15 14 13 17 17 C 1.48117 * 117.50022 * 359.73083 * 16 15 14 18 18 N 1.32257 * 116.66876 * 179.67676 * 17 16 15 19 Xx 1.67115 * 100.49942 * 0.45748 * 18 17 16 20 19 N 1.32735 * 125.96500 * 179.97438 * 16 15 14 21 20 H 1.08992 * 109.47378 * 180.02562 * 1 2 3 22 21 H 1.08996 * 109.47590 * 300.00720 * 1 2 3 23 22 H 1.09006 * 109.46577 * 60.00320 * 1 2 3 24 23 H 1.09007 * 109.47088 * 119.99110 * 2 1 3 25 24 H 1.08998 * 109.46559 * 294.99143 * 3 2 1 26 25 H 1.08990 * 109.47384 * 54.99386 * 3 2 1 27 26 H 1.09003 * 109.46809 * 299.99490 * 4 3 2 28 27 H 1.08995 * 109.47502 * 59.99092 * 4 3 2 29 28 H 0.96996 * 119.99533 * 95.00447 * 8 2 1 30 29 H 0.96996 * 120.00433 * 4.54685 * 11 9 8 31 30 H 1.08000 * 118.85967 * 359.97438 * 13 12 11 32 31 H 1.08002 * 118.74593 * 179.97438 * 14 13 12 33 32 H 1.07994 * 119.82025 * 179.97438 * 15 14 13 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 1.5299 0.0000 0.0000 3 6 2.0399 1.4426 0.0000 4 6 3.5648 1.4444 0.1257 5 6 4.0672 2.8652 0.1251 6 8 3.2788 3.7905 0.0322 7 8 5.2621 3.0893 0.2175 8 7 2.0184 -0.6907 -1.1961 9 6 2.1471 -2.0323 -1.1941 10 8 1.8575 -2.6693 -0.1999 11 7 2.5960 -2.6677 -2.2946 12 6 2.6395 -4.0586 -2.3260 13 6 2.9336 -4.7512 -1.2032 14 6 2.9898 -6.1511 -1.1807 15 6 2.7559 -6.9025 -2.2736 16 6 2.4241 -6.2624 -3.5620 17 6 2.3560 -4.7831 -3.5933 18 7 2.0641 -4.2267 -4.7571 19 7 2.1745 -6.8917 -4.7038 20 1 -0.3634 -1.0276 0.0005 21 1 -0.3634 0.5139 0.8899 22 1 -0.3633 0.5138 -0.8901 23 1 1.8933 -0.5137 0.8901 24 1 1.7516 1.9298 -0.9315 25 1 1.6053 1.9816 0.8417 26 1 3.8531 0.9571 1.0572 27 1 3.9994 0.9052 -0.7159 28 1 2.2491 -0.1824 -1.9893 29 1 2.8887 -2.1559 -3.0648 30 1 3.1320 -4.2068 -0.2919 31 1 3.2307 -6.6464 -0.2517 32 1 2.8113 -7.9790 -2.2072 RHF calculation, no. of doubly occupied orbitals= 50 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 REAL300013458654.mol2 33 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 11:33:45 Heat of formation + Delta-G solvation = 41.398585 kcal Electronic energy + Delta-G solvation = -20549.090444 eV Core-core repulsion = 17049.369586 eV Total energy + Delta-G solvation = -3499.720858 eV No. of doubly occupied orbitals = 50 Molecular weight (most abundant/longest-lived isotopes) = 261.113 amu Computer time = 2.33 seconds Orbital eigenvalues (eV) -40.98034 -38.96732 -37.36306 -36.21464 -35.15808 -34.43709 -32.58586 -32.16236 -31.34049 -29.43448 -28.58833 -25.81953 -24.04074 -22.66756 -21.36610 -20.52575 -20.40166 -18.74600 -17.54878 -17.31553 -16.32771 -16.00814 -15.61628 -15.37964 -14.44829 -14.24126 -14.09166 -13.90330 -13.83873 -13.56813 -13.27844 -12.74803 -12.61423 -12.52038 -12.22798 -11.89317 -11.74710 -11.58585 -11.20365 -10.62255 -10.53001 -10.39898 -10.16858 -10.01110 -9.10484 -8.32780 -8.17218 -7.61060 -7.50362 -7.02321 -1.99838 -0.57423 1.31949 1.59295 2.20140 2.80402 3.15272 3.43768 3.93192 4.06250 4.22564 4.67862 4.78665 5.11085 5.20205 5.36625 5.43736 5.51695 5.55760 5.60788 5.81532 5.88346 5.94792 6.01056 6.09431 6.15069 6.18082 6.39057 6.47827 6.52802 6.57776 6.65503 6.97961 7.05876 7.08015 7.67977 8.26070 10.58944 10.96012 Molecular weight = 261.11amu Principal moments of inertia in cm(-1) A = 0.030723 B = 0.004371 C = 0.004300 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 911.149942 B = 6404.866670 C = 6510.693740 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.161 4.161 2 C 0.153 3.847 3 C -0.102 4.102 4 C -0.182 4.182 5 C 0.487 3.513 6 O -0.699 6.699 7 O -0.706 6.706 8 N -0.719 5.719 9 C 0.706 3.294 10 O -0.567 6.567 11 N -0.671 5.671 12 C 0.228 3.772 13 C -0.128 4.128 14 C -0.020 4.020 15 C -0.112 4.112 16 C 0.187 3.813 17 C 0.152 3.848 18 N -0.364 5.364 19 N -0.310 5.310 20 H 0.055 0.945 21 H 0.068 0.932 22 H 0.055 0.945 23 H 0.089 0.911 24 H 0.066 0.934 25 H 0.081 0.919 26 H 0.057 0.943 27 H 0.054 0.946 28 H 0.401 0.599 29 H 0.414 0.586 30 H 0.168 0.832 31 H 0.153 0.847 32 H 0.164 0.836 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.755 -22.532 -1.900 23.333 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 -0.220 4.220 2 C 0.049 3.951 3 C -0.140 4.140 4 C -0.222 4.222 5 C 0.324 3.676 6 O -0.616 6.616 7 O -0.623 6.623 8 N -0.372 5.372 9 C 0.406 3.594 10 O -0.443 6.443 11 N -0.317 5.317 12 C 0.123 3.877 13 C -0.156 4.156 14 C -0.044 4.044 15 C -0.137 4.137 16 C -0.044 4.044 17 C -0.084 4.084 18 N -0.120 5.120 19 N -0.066 5.066 20 H 0.075 0.925 21 H 0.087 0.913 22 H 0.074 0.926 23 H 0.107 0.893 24 H 0.085 0.915 25 H 0.099 0.901 26 H 0.076 0.924 27 H 0.073 0.927 28 H 0.235 0.765 29 H 0.251 0.749 30 H 0.186 0.814 31 H 0.171 0.829 32 H 0.181 0.819 Dipole moment (debyes) X Y Z Total from point charges -6.578 -22.633 -3.683 23.855 hybrid contribution 0.269 0.137 -0.154 0.339 sum -6.309 -22.496 -3.837 23.677 Atomic orbital electron populations 1.22179 0.95510 1.01862 1.02437 1.21252 0.93428 0.93905 0.86475 1.21590 0.97042 0.91668 1.03677 1.22587 0.94503 1.04413 1.00667 1.18318 0.86127 0.86733 0.76461 1.90604 1.61711 1.47197 1.62054 1.90625 1.21671 1.87544 1.62493 1.45392 1.69229 1.04123 1.18495 1.15841 0.78073 0.82766 0.82675 1.90907 1.56229 1.65151 1.32017 1.42520 1.66200 1.03666 1.19290 1.17412 0.99022 0.81737 0.89515 1.21015 1.00995 0.94375 0.99169 1.20934 0.91724 0.93291 0.98420 1.21739 1.08790 0.98859 0.84345 1.26333 0.92490 0.90370 0.95242 1.25179 1.00121 0.88339 0.94721 1.87854 1.00595 1.12824 1.10702 1.87972 1.09731 0.95853 1.13085 0.92545 0.91271 0.92553 0.89260 0.91499 0.90071 0.92386 0.92697 0.76463 0.74941 0.81446 0.82946 0.81863 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 74. 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 -2.13 9.48 37.15 0.35 -1.77 16 2 C 0.15 2.31 2.57 -67.93 -0.17 2.14 16 3 C -0.10 -1.96 4.04 -26.73 -0.11 -2.07 16 4 C -0.18 -4.32 5.67 -27.88 -0.16 -4.48 16 5 C 0.49 15.81 8.05 36.01 0.29 16.10 16 6 O -0.70 -24.30 16.88 -20.22 -0.34 -24.65 16 7 O -0.71 -25.63 18.00 -20.23 -0.36 -25.99 16 8 N -0.72 -9.60 4.53 -58.68 -0.27 -9.87 16 9 C 0.71 9.30 8.34 -86.93 -0.73 8.57 16 10 O -0.57 -8.54 13.40 5.29 0.07 -8.46 16 11 N -0.67 -7.30 5.34 -12.63 -0.07 -7.37 16 12 C 0.23 2.37 6.51 -81.29 -0.53 1.84 16 13 C -0.13 -1.10 8.55 -39.97 -0.34 -1.44 16 14 C -0.02 -0.11 9.83 -40.14 -0.39 -0.50 16 15 C -0.11 -0.66 10.27 -37.00 -0.38 -1.04 16 16 C 0.19 1.91 7.36 -79.58 -0.59 1.32 16 17 C 0.15 1.76 7.34 -79.31 -0.58 1.17 16 18 N -0.36 -5.08 19.00 35.14 0.67 -4.42 16 19 N -0.31 -3.89 19.05 34.97 0.67 -3.22 16 20 H 0.06 0.74 8.14 -51.93 -0.42 0.32 16 21 H 0.07 0.85 8.14 -51.93 -0.42 0.43 16 22 H 0.06 0.71 8.14 -51.93 -0.42 0.29 16 23 H 0.09 1.42 7.58 -51.93 -0.39 1.03 16 24 H 0.07 1.32 8.10 -51.93 -0.42 0.90 16 25 H 0.08 1.64 8.10 -51.93 -0.42 1.22 16 26 H 0.06 1.32 8.14 -51.93 -0.42 0.90 16 27 H 0.05 1.20 7.75 -51.93 -0.40 0.80 16 28 H 0.40 4.81 8.62 -40.82 -0.35 4.45 16 29 H 0.41 3.90 8.84 -40.82 -0.36 3.54 16 30 H 0.17 1.63 6.03 -52.49 -0.32 1.31 16 31 H 0.15 0.29 8.06 -52.49 -0.42 -0.13 16 32 H 0.16 0.49 8.06 -52.49 -0.42 0.06 16 LS Contribution 287.93 15.07 4.34 4.34 Total: -1.00 -40.83 287.93 -3.84 -44.67 By element: Atomic # 1 Polarization: 20.33 SS G_CDS: -5.20 Total: 15.12 kcal Atomic # 6 Polarization: 23.19 SS G_CDS: -3.34 Total: 19.85 kcal Atomic # 7 Polarization: -25.88 SS G_CDS: 1.00 Total: -24.88 kcal Atomic # 8 Polarization: -58.47 SS G_CDS: -0.63 Total: -59.10 kcal Total LS contribution 4.34 Total: 4.34 kcal Total: -40.83 -3.84 -44.67 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. REAL300013458654.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 86.069 kcal (2) G-P(sol) polarization free energy of solvation -40.834 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 45.235 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.836 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.670 kcal (6) G-S(sol) free energy of system = (1) + (5) 41.399 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.33 seconds