Wall clock time and date at job start Tue Jan 14 2020 11:32:17 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 O 1.42898 * 1 3 3 C 1.42900 * 113.99895 * 2 1 4 4 C 1.53042 * 109.50245 * 209.83942 * 3 2 1 5 5 C 1.53035 * 109.54216 * 178.68373 * 4 3 2 6 6 C 1.50691 * 109.52514 * 181.33413 * 5 4 3 7 7 O 1.21929 * 120.00200 * 240.14455 * 6 5 4 8 8 O 1.21928 * 119.99888 * 60.14819 * 6 5 4 9 9 C 1.53195 * 109.31221 * 61.36270 * 5 4 3 10 10 N 1.46924 * 108.77839 * 305.37209 * 9 5 4 11 11 C 1.34776 * 120.62895 * 233.62717 * 10 9 5 12 12 O 1.21586 * 119.99948 * 354.78220 * 11 10 9 13 13 N 1.34769 * 120.00358 * 174.77676 * 11 10 9 14 14 C 1.39182 * 120.00329 * 184.72765 * 13 11 10 15 15 C 1.35167 * 120.01015 * 22.80727 * 14 13 11 16 16 C 1.40115 * 122.28417 * 180.02562 * 15 14 13 17 17 C 1.34683 * 122.50214 * 0.02562 * 16 15 14 18 18 C 1.47636 * 120.35353 * 359.97438 * 17 16 15 19 19 C 1.48121 * 117.50196 * 359.72517 * 18 17 16 20 20 N 1.32250 * 116.66797 * 179.68432 * 19 18 17 21 Xx 1.67116 * 100.50389 * 0.45203 * 20 19 18 22 21 N 1.32734 * 125.97025 * 179.97438 * 18 17 16 23 22 C 1.46924 * 118.74281 * 53.60135 * 10 9 5 24 23 H 1.09000 * 109.47037 * 299.99478 * 1 2 3 25 24 H 1.09001 * 109.46944 * 179.97438 * 1 2 3 26 25 H 1.08994 * 109.47480 * 59.99718 * 1 2 3 27 26 H 1.09002 * 109.49894 * 329.94291 * 3 2 1 28 27 H 1.09000 * 109.45888 * 298.70663 * 4 3 2 29 28 H 1.08999 * 109.45482 * 58.66358 * 4 3 2 30 29 H 1.09000 * 109.49654 * 301.41815 * 5 4 3 31 30 H 1.09001 * 109.58861 * 185.57359 * 9 5 4 32 31 H 1.09005 * 109.70058 * 65.22485 * 9 5 4 33 32 H 0.97002 * 119.99957 * 4.72776 * 13 11 10 34 33 H 1.07997 * 118.85625 * 0.02562 * 15 14 13 35 34 H 1.08000 * 118.74830 * 179.97438 * 16 15 14 36 35 H 1.08000 * 119.82024 * 179.97438 * 17 16 15 37 36 H 1.08997 * 109.58720 * 186.60865 * 23 10 9 38 37 H 1.09001 * 109.58167 * 66.18136 * 23 10 9 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 8 1.4290 0.0000 0.0000 3 6 2.0102 1.3055 0.0000 4 6 3.3612 1.2633 -0.7178 5 6 3.9693 2.6673 -0.7471 6 6 5.2841 2.6314 -1.4826 7 8 6.3106 2.9608 -0.9129 8 8 5.3214 2.2730 -2.6474 9 6 4.1995 3.1498 0.6885 10 7 2.9332 3.0559 1.4277 11 6 2.4367 4.1269 2.0780 12 8 3.0822 5.1556 2.1366 13 7 1.2247 4.0578 2.6633 14 6 0.6692 5.1913 3.2494 15 6 1.0745 6.4209 2.8610 16 6 0.5481 7.5934 3.4191 17 6 -0.3959 7.5773 4.3795 18 6 -0.9207 6.2946 4.8884 19 6 -0.3746 5.0502 4.2992 20 7 -0.8515 3.9107 4.7716 21 7 -1.8464 6.1489 5.8284 22 6 2.2182 1.7725 1.4441 23 1 -0.3633 0.5138 0.8900 24 1 -0.3633 -1.0277 -0.0005 25 1 -0.3634 0.5138 -0.8899 26 1 1.3457 1.9996 -0.5146 27 1 4.0328 0.5876 -0.1882 28 1 3.2191 0.9077 -1.7383 29 1 3.2869 3.3488 -1.2549 30 1 4.5394 4.1854 0.6759 31 1 4.9511 2.5244 1.1703 32 1 0.7395 3.2179 2.6760 33 1 1.8303 6.5024 2.0939 34 1 0.9139 8.5463 3.0661 35 1 -0.7710 8.5077 4.7796 36 1 1.2508 1.8994 1.9300 37 1 2.8075 1.0329 1.9861 RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300013458650.mol2 38 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 11:32:17 Heat of formation + Delta-G solvation = 25.287649 kcal Electronic energy + Delta-G solvation = -26845.909056 eV Core-core repulsion = 22743.043624 eV Total energy + Delta-G solvation = -4102.865432 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 303.128 amu Computer time = 3.70 seconds Orbital eigenvalues (eV) -41.20551 -39.36037 -38.37570 -37.35060 -35.95532 -35.38594 -34.37568 -32.61230 -32.35783 -31.61964 -30.03331 -28.75487 -26.66449 -25.94473 -25.10002 -23.37498 -22.05695 -21.38337 -20.82211 -19.50317 -18.54795 -17.83153 -17.11312 -16.28830 -16.16834 -15.92379 -15.82319 -15.15425 -15.09318 -14.93536 -14.43550 -14.16306 -14.05729 -13.71609 -13.58321 -13.31107 -13.26058 -12.97945 -12.72268 -12.60326 -12.24809 -11.99691 -11.72797 -11.70582 -11.45534 -11.10488 -10.70002 -10.42054 -10.34584 -10.15637 -10.06415 -9.74841 -8.61594 -8.30179 -8.05024 -7.70938 -7.58468 -7.11603 -1.99533 -0.54448 1.31652 1.66905 2.17969 2.80055 3.22494 3.30558 3.51390 3.88725 4.07511 4.24588 4.59849 4.72703 4.81910 4.83615 5.06731 5.20877 5.23982 5.28182 5.32526 5.46808 5.53693 5.56341 5.61484 5.63173 5.78299 5.86446 5.95190 6.02831 6.14144 6.20077 6.28409 6.38769 6.43486 6.58509 6.62244 6.82246 6.96115 7.00476 7.19744 7.59234 8.24207 10.47096 10.84348 Molecular weight = 303.13amu Principal moments of inertia in cm(-1) A = 0.017344 B = 0.004534 C = 0.003760 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1614.038188 B = 6174.593145 C = 7444.256565 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.028 3.972 2 O -0.378 6.378 3 C 0.077 3.923 4 C -0.092 4.092 5 C -0.165 4.165 6 C 0.505 3.495 7 O -0.690 6.690 8 O -0.692 6.692 9 C 0.150 3.850 10 N -0.609 5.609 11 C 0.706 3.294 12 O -0.554 6.554 13 N -0.667 5.667 14 C 0.243 3.757 15 C -0.170 4.170 16 C 0.004 3.996 17 C -0.135 4.135 18 C 0.198 3.802 19 C 0.143 3.857 20 N -0.389 5.389 21 N -0.286 5.286 22 C 0.088 3.912 23 H 0.037 0.963 24 H 0.086 0.914 25 H 0.043 0.957 26 H 0.065 0.935 27 H 0.068 0.932 28 H 0.079 0.921 29 H 0.069 0.931 30 H 0.099 0.901 31 H 0.078 0.922 32 H 0.411 0.589 33 H 0.179 0.821 34 H 0.154 0.846 35 H 0.164 0.836 36 H 0.067 0.933 37 H 0.086 0.914 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -15.688 6.508 10.004 19.711 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 -0.069 4.069 2 O -0.295 6.295 3 C 0.018 3.982 4 C -0.130 4.130 5 C -0.187 4.187 6 C 0.339 3.661 7 O -0.606 6.606 8 O -0.608 6.608 9 C 0.029 3.971 10 N -0.345 5.345 11 C 0.408 3.592 12 O -0.430 6.430 13 N -0.314 5.314 14 C 0.137 3.863 15 C -0.197 4.197 16 C -0.020 4.020 17 C -0.162 4.162 18 C -0.030 4.030 19 C -0.090 4.090 20 N -0.147 5.147 21 N -0.044 5.044 22 C -0.036 4.036 23 H 0.055 0.945 24 H 0.104 0.896 25 H 0.061 0.939 26 H 0.083 0.917 27 H 0.087 0.913 28 H 0.098 0.902 29 H 0.088 0.912 30 H 0.118 0.882 31 H 0.097 0.903 32 H 0.250 0.750 33 H 0.196 0.804 34 H 0.171 0.829 35 H 0.181 0.819 36 H 0.085 0.915 37 H 0.104 0.896 Dipole moment (debyes) X Y Z Total from point charges -16.292 5.412 11.409 20.613 hybrid contribution -0.594 0.073 -0.095 0.606 sum -16.886 5.484 11.314 21.053 Atomic orbital electron populations 1.22815 0.81550 1.02724 0.99791 1.87976 1.19230 1.27484 1.94847 1.22618 0.96892 0.84364 0.94285 1.21355 0.92600 0.97771 1.01276 1.22759 1.04519 0.95422 0.95997 1.17877 0.85322 0.77642 0.85292 1.90659 1.36356 1.59988 1.73571 1.90652 1.89266 1.59246 1.21598 1.21646 0.80625 1.04379 0.90403 1.47642 1.25618 1.08568 1.52692 1.15698 0.79884 0.84527 0.79075 1.90865 1.58880 1.29114 1.64140 1.42828 1.19304 1.12336 1.56892 1.17645 0.93044 0.87532 0.88123 1.21295 1.04406 0.89478 1.04544 1.20971 0.90443 0.99385 0.91163 1.21625 1.02044 0.88322 1.04171 1.26622 0.92825 0.93277 0.90292 1.24607 0.99045 0.90524 0.94852 1.87841 1.00948 1.06928 1.18968 1.87965 1.11862 0.90666 1.13951 1.22184 0.96379 0.86257 0.98774 0.94473 0.89574 0.93871 0.91679 0.91324 0.90193 0.91221 0.88237 0.90334 0.75005 0.80411 0.82863 0.81917 0.91492 0.89584 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 78. 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 0.03 0.29 10.82 101.05 1.09 1.39 16 2 O -0.38 -5.51 10.35 -35.23 -0.36 -5.87 16 3 C 0.08 1.18 2.76 -26.61 -0.07 1.11 16 4 C -0.09 -1.85 4.74 -26.69 -0.13 -1.97 16 5 C -0.17 -3.81 2.75 -91.66 -0.25 -4.06 16 6 C 0.50 15.64 7.39 36.00 0.27 15.90 16 7 O -0.69 -23.26 16.82 -20.23 -0.34 -23.60 16 8 O -0.69 -23.82 17.82 -20.23 -0.36 -24.18 16 9 C 0.15 3.08 5.05 -3.71 -0.02 3.06 16 10 N -0.61 -9.84 2.97 -178.50 -0.53 -10.37 16 11 C 0.71 10.88 8.11 -86.93 -0.70 10.17 16 12 O -0.55 -9.71 12.77 5.29 0.07 -9.64 16 13 N -0.67 -8.27 5.28 -12.63 -0.07 -8.34 16 14 C 0.24 2.79 6.68 -81.29 -0.54 2.25 16 15 C -0.17 -1.68 8.61 -39.97 -0.34 -2.02 16 16 C 0.00 0.03 9.83 -40.14 -0.39 -0.37 16 17 C -0.14 -0.88 10.27 -37.01 -0.38 -1.26 16 18 C 0.20 2.09 7.36 -79.59 -0.59 1.50 16 19 C 0.14 1.74 7.33 -79.31 -0.58 1.16 16 20 N -0.39 -5.54 18.92 35.14 0.66 -4.87 16 21 N -0.29 -3.58 19.04 34.97 0.67 -2.91 16 22 C 0.09 1.21 6.05 -3.71 -0.02 1.19 16 23 H 0.04 0.33 8.02 -51.93 -0.42 -0.08 16 24 H 0.09 0.76 8.14 -51.93 -0.42 0.34 16 25 H 0.04 0.43 8.08 -51.93 -0.42 0.01 16 26 H 0.07 0.95 7.79 -51.93 -0.40 0.54 16 27 H 0.07 1.40 8.14 -51.93 -0.42 0.98 16 28 H 0.08 1.72 8.06 -51.93 -0.42 1.30 16 29 H 0.07 1.56 8.14 -51.93 -0.42 1.14 16 30 H 0.10 2.20 7.04 -51.93 -0.37 1.84 16 31 H 0.08 1.69 7.96 -51.93 -0.41 1.28 16 32 H 0.41 4.54 6.17 -40.82 -0.25 4.29 16 33 H 0.18 2.09 5.40 -52.49 -0.28 1.80 16 34 H 0.15 0.45 8.06 -52.49 -0.42 0.02 16 35 H 0.16 0.57 8.06 -52.49 -0.42 0.15 16 36 H 0.07 0.73 5.44 -51.93 -0.28 0.44 16 37 H 0.09 1.17 8.14 -51.93 -0.42 0.75 16 LS Contribution 314.37 15.07 4.74 4.74 Total: -1.00 -38.23 314.37 -3.99 -42.22 By element: Atomic # 1 Polarization: 20.59 SS G_CDS: -5.79 Total: 14.80 kcal Atomic # 6 Polarization: 30.70 SS G_CDS: -2.67 Total: 28.03 kcal Atomic # 7 Polarization: -27.23 SS G_CDS: 0.73 Total: -26.49 kcal Atomic # 8 Polarization: -62.30 SS G_CDS: -1.00 Total: -63.30 kcal Total LS contribution 4.74 Total: 4.74 kcal Total: -38.23 -3.99 -42.22 kcal The number of atoms in the molecule is 37 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. REAL300013458650.mol2 38 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 67.505 kcal (2) G-P(sol) polarization free energy of solvation -38.231 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 29.275 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.987 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.217 kcal (6) G-S(sol) free energy of system = (1) + (5) 25.288 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.70 seconds