Wall clock time and date at job start Thu Jan 16 2020 23:47:02 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= 0 * 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 1.21921 * 1 3 3 O 1.21922 * 120.00184 * 2 1 4 4 C 1.50703 * 120.00078 * 180.02562 * 2 1 3 5 5 O 1.42898 * 109.47171 * 359.97438 * 4 2 1 6 6 C 1.35900 * 117.00172 * 179.97438 * 5 4 2 7 7 C 1.38710 * 120.05544 * 359.72769 * 6 5 4 8 8 C 1.38159 * 119.94311 * 179.72143 * 7 6 5 9 9 C 1.38250 * 120.05742 * 0.57011 * 8 7 6 10 10 C 1.38280 * 120.10833 * 359.68104 * 9 8 7 11 11 C 1.50697 * 119.97205 * 180.02562 * 10 9 8 12 12 N 1.46896 * 109.47382 * 270.02476 * 11 10 9 13 13 H 1.00905 * 109.47021 * 299.99911 * 12 11 10 14 14 H 1.00901 * 109.47399 * 59.99404 * 12 11 10 15 15 C 1.46900 * 109.47512 * 179.97438 * 12 11 10 16 16 C 1.50692 * 109.47314 * 179.97438 * 15 12 11 17 17 C 1.38371 * 119.87799 * 269.72345 * 16 15 12 18 18 C 1.37983 * 120.12205 * 179.77017 * 17 16 15 19 19 C 1.39394 * 119.87426 * 0.52308 * 18 17 16 20 Xx 1.56994 * 120.12115 * 179.70475 * 19 18 17 21 20 O 1.41996 * 120.00145 * 180.02562 * 20 19 18 22 21 O 1.42001 * 119.99773 * 0.02562 * 20 19 18 23 22 C 1.39388 * 119.75802 * 359.73101 * 19 18 17 24 23 C 1.37978 * 119.87630 * 359.97438 * 23 19 18 25 24 C 1.38129 * 120.05716 * 0.04353 * 10 9 8 26 25 H 1.09002 * 109.47152 * 239.99733 * 4 2 1 27 26 H 1.09001 * 109.46980 * 119.99833 * 4 2 1 28 27 H 1.08006 * 120.02494 * 359.97438 * 7 6 5 29 28 H 1.08006 * 119.97038 * 180.27439 * 8 7 6 30 29 H 1.08000 * 119.94133 * 179.70045 * 9 8 7 31 30 H 1.09005 * 109.47070 * 30.02385 * 11 10 9 32 31 H 1.09002 * 109.47225 * 150.01916 * 11 10 9 33 32 H 1.09005 * 109.47052 * 299.99978 * 15 12 11 34 33 H 1.09002 * 109.47114 * 59.99428 * 15 12 11 35 34 H 1.07999 * 119.93846 * 0.02562 * 17 16 15 36 35 H 1.07992 * 120.06075 * 180.23739 * 18 17 16 37 36 H 0.96705 * 113.99730 * 180.02562 * 21 20 19 38 37 H 0.96703 * 114.00299 * 179.97438 * 22 20 19 39 38 H 1.08001 * 120.06338 * 180.02562 * 23 19 18 40 39 H 1.07999 * 119.93934 * 179.97438 * 24 23 19 41 40 H 1.07998 * 120.02418 * 180.02562 * 25 10 9 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 8 1.0442 -2.3913 -0.0005 6 6 1.5636 -3.6471 -0.0015 7 6 2.9385 -3.8302 -0.0083 8 6 3.4641 -5.1079 -0.0035 9 6 2.6209 -6.2035 -0.0038 10 6 1.2499 -6.0236 -0.0023 11 6 0.3336 -7.2200 -0.0021 12 7 0.0349 -7.6083 -1.3870 13 1 -0.4150 -6.8402 -1.8621 14 1 0.8931 -7.8420 -1.8634 15 6 -0.8578 -8.7750 -1.3868 16 6 -1.1646 -9.1729 -2.8075 17 6 -2.2612 -8.6302 -3.4538 18 6 -2.5442 -8.9874 -4.7562 19 6 -1.7293 -9.9051 -5.4171 20 8 -1.2184 -11.2563 -7.5674 21 8 -3.1714 -9.7614 -7.5642 22 6 -0.6290 -10.4526 -4.7595 23 6 -0.3519 -10.0837 -3.4591 24 6 0.7194 -4.7482 -0.0014 25 1 2.5994 -1.3632 0.8894 26 1 2.5994 -1.3624 -0.8906 27 1 3.5977 -2.9746 -0.0132 28 1 4.5347 -5.2509 -0.0043 29 1 3.0338 -7.2014 -0.0050 30 1 0.8197 -8.0498 0.5111 31 1 -0.5935 -6.9676 0.5125 32 1 -0.3713 -9.6046 -0.8737 33 1 -1.7849 -8.5230 -0.8720 34 1 -2.8944 -7.9226 -2.9392 35 1 -3.3980 -8.5603 -5.2609 36 1 -1.4949 -11.4492 -8.4737 37 1 -3.2874 -10.0772 -8.4708 38 1 0.0059 -11.1638 -5.2670 39 1 0.5001 -10.5076 -2.9484 40 1 -0.3514 -4.6084 0.0002 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 No. of singly occupied orbitals= 1 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=0 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 REAL300018307879.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:47:02 Heat of formation + Delta-G solvation = 102.798484 kcal Electronic energy + Delta-G solvation = -24894.490544 eV Core-core repulsion = 20800.807916 eV Total energy + Delta-G solvation = -4093.682628 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 304.141 amu Computer time = 4.65 seconds Orbital eigenvalues (eV) -43.40458 -41.63357 -40.76537 -38.77098 -37.48081 -34.89062 -33.82745 -33.52886 -33.29806 -32.95484 -32.91611 -31.65304 -28.94868 -28.23433 -27.67970 -25.40697 -24.19768 -23.96150 -22.93523 -21.55445 -20.16243 -19.25812 -19.16035 -18.62245 -17.88385 -17.77795 -17.35833 -17.32698 -17.05742 -16.56067 -16.16885 -16.08751 -15.90886 -15.49951 -15.43331 -15.31757 -15.13654 -14.98200 -14.75864 -14.50940 -14.37269 -14.05336 -13.72225 -13.38585 -13.29263 -13.12613 -12.09078 -11.87549 -11.73083 -11.64508 -11.62063 -11.57257 -10.59729 -10.40375 -9.36882 -8.73098 -8.59092 -8.25903 -6.72009 -3.62471 -1.85793 -1.37431 -0.85799 -0.08882 0.05328 0.90112 1.12873 1.39219 1.48619 1.89823 2.01512 2.12346 2.20913 2.31979 2.34944 2.39745 2.51365 2.61099 2.69025 2.83334 2.98438 3.19964 3.35288 3.38376 3.43776 3.53778 3.60806 3.83755 3.95466 3.99834 4.01704 4.09312 4.24105 4.48535 4.61073 4.77296 4.98927 5.11953 5.30296 5.43044 5.45194 6.02636 6.21621 6.64587 9.42288 9.79936 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.669 6.669 2 C 0.500 3.500 3 O -0.676 6.676 4 C -0.012 4.012 5 O -0.273 6.273 6 C 0.150 3.850 7 C -0.184 4.184 8 C -0.072 4.072 9 C -0.152 4.152 10 C -0.133 4.133 11 C 0.052 3.948 12 N -0.511 5.511 13 H 0.432 0.568 14 H 0.428 0.572 15 C 0.047 3.953 16 C -0.160 4.160 17 C -0.050 4.050 18 C -0.106 4.106 19 C 0.324 3.676 20 O -0.640 6.640 21 O -0.634 6.634 22 C -0.107 4.107 23 C -0.052 4.052 24 C -0.140 4.140 25 H 0.066 0.934 26 H 0.065 0.935 27 H 0.140 0.860 28 H 0.133 0.867 29 H 0.127 0.873 30 H 0.140 0.860 31 H 0.141 0.859 32 H 0.147 0.853 33 H 0.148 0.852 34 H 0.172 0.828 35 H 0.180 0.820 36 H 0.346 0.654 37 H 0.346 0.654 38 H 0.179 0.821 39 H 0.170 0.830 40 H 0.138 0.862 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.416 -35.558 -0.660 35.592 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 -0.583 6.583 2 C 0.333 3.667 3 O -0.592 6.592 4 C -0.089 4.089 5 O -0.183 6.183 6 C 0.100 3.900 7 C -0.203 4.203 8 C -0.090 4.090 9 C -0.171 4.171 10 C -0.134 4.134 11 C -0.069 4.069 12 N -0.001 5.001 13 H 0.264 0.736 14 H 0.261 0.739 15 C -0.075 4.075 16 C -0.161 4.161 17 C -0.068 4.068 18 C -0.123 4.123 19 C 0.310 3.690 20 O -0.469 6.469 21 O -0.463 6.463 22 C -0.125 4.125 23 C -0.071 4.071 24 C -0.159 4.159 25 H 0.084 0.916 26 H 0.083 0.917 27 H 0.158 0.842 28 H 0.151 0.849 29 H 0.144 0.856 30 H 0.158 0.842 31 H 0.159 0.841 32 H 0.165 0.835 33 H 0.166 0.834 34 H 0.189 0.811 35 H 0.197 0.803 36 H 0.182 0.818 37 H 0.183 0.817 38 H 0.196 0.804 39 H 0.187 0.813 40 H 0.156 0.844 Dipole moment (debyes) X Y Z Total from point charges -1.683 -34.872 0.989 34.927 hybrid contribution 0.313 -0.665 -2.422 2.531 sum -1.370 -35.537 -1.434 35.593 Atomic orbital electron populations 1.90691 1.17247 1.89698 1.60643 1.17873 0.86727 0.84673 0.77477 1.90780 1.74038 1.31322 1.63014 1.24835 0.94528 0.88996 1.00561 1.86441 1.36428 1.10606 1.84856 1.19527 0.91666 0.87609 0.91160 1.21821 0.94940 0.99414 1.04137 1.21048 1.00449 0.91536 0.95983 1.20804 0.91853 0.99285 1.05131 1.18961 0.93472 0.91711 1.09280 1.22577 1.04779 1.00344 0.79174 1.44715 1.19179 1.17682 1.18552 0.73560 0.73947 1.22503 0.98944 0.89691 0.96340 1.19895 0.98806 1.02132 0.95252 1.21237 0.96240 0.98895 0.90451 1.21727 1.02190 0.95979 0.92433 1.29078 0.93022 0.93188 0.53676 1.93426 1.52264 1.68581 1.32651 1.93430 1.51878 1.68241 1.32724 1.21688 0.96541 1.01709 0.92531 1.21171 0.99752 0.95645 0.90495 1.20321 1.00313 0.89550 1.05703 0.91591 0.91653 0.84220 0.84901 0.85556 0.84234 0.84135 0.83466 0.83356 0.81101 0.80259 0.81778 0.81679 0.80362 0.81305 0.84382 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 75. 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 -0.67 -16.72 17.40 -26.63 -0.46 -17.18 16 2 C 0.50 10.93 8.13 36.01 0.29 11.22 16 3 O -0.68 -17.28 18.00 -20.23 -0.36 -17.64 16 4 C -0.01 -0.15 5.30 36.01 0.19 0.04 16 5 O -0.27 -2.49 9.67 -39.27 -0.38 -2.87 16 6 C 0.15 0.22 6.69 -39.22 -0.26 -0.04 16 7 C -0.18 0.04 9.04 -39.44 -0.36 -0.32 16 8 C -0.07 0.35 10.04 -39.61 -0.40 -0.05 16 9 C -0.15 1.48 9.70 -39.56 -0.38 1.09 16 10 C -0.13 1.58 5.35 -104.65 -0.56 1.02 16 11 C 0.05 -1.04 5.50 -4.98 -0.03 -1.07 16 12 N -0.51 12.32 1.74 -116.34 -0.20 12.12 16 13 H 0.43 -10.46 8.66 -39.29 -0.34 -10.80 16 14 H 0.43 -10.89 8.66 -39.29 -0.34 -11.23 16 15 C 0.05 -1.13 5.50 -4.98 -0.03 -1.16 16 16 C -0.16 3.12 5.36 -104.53 -0.56 2.56 16 17 C -0.05 0.83 9.68 -39.63 -0.38 0.45 16 18 C -0.11 1.17 9.75 -39.24 -0.38 0.78 16 19 C 0.32 -2.48 9.79 -38.72 -0.38 -2.86 16 20 O -0.64 -1.07 17.25 -57.73 -1.00 -2.06 16 21 O -0.63 -1.19 17.25 -57.73 -1.00 -2.19 16 22 C -0.11 1.24 9.75 -39.25 -0.38 0.85 16 23 C -0.05 0.90 9.68 -39.63 -0.38 0.52 16 24 C -0.14 0.77 9.64 -39.43 -0.38 0.39 16 25 H 0.07 0.69 7.68 -51.93 -0.40 0.29 16 26 H 0.07 0.65 7.65 -51.93 -0.40 0.25 16 27 H 0.14 0.18 6.30 -52.48 -0.33 -0.15 16 28 H 0.13 -0.79 8.06 -52.48 -0.42 -1.21 16 29 H 0.13 -1.69 8.06 -52.49 -0.42 -2.11 16 30 H 0.14 -3.09 8.09 -51.93 -0.42 -3.51 16 31 H 0.14 -2.94 8.08 -51.93 -0.42 -3.36 16 32 H 0.15 -3.80 8.08 -51.93 -0.42 -4.22 16 33 H 0.15 -3.73 8.08 -51.93 -0.42 -4.15 16 34 H 0.17 -3.31 8.06 -52.49 -0.42 -3.74 16 35 H 0.18 -1.70 7.77 -52.49 -0.41 -2.11 16 36 H 0.35 -0.12 8.90 45.56 0.41 0.28 16 37 H 0.35 -0.08 8.90 45.56 0.41 0.33 16 38 H 0.18 -1.83 7.77 -52.49 -0.41 -2.24 16 39 H 0.17 -3.49 8.06 -52.49 -0.42 -3.91 16 40 H 0.14 -0.95 8.06 -52.49 -0.42 -1.37 16 LS Contribution 355.12 15.07 5.35 5.35 Total: 0.00 -55.98 355.12 -8.04 -64.02 By element: Atomic # 1 Polarization: -47.36 SS G_CDS: -5.60 Total: -52.96 kcal Atomic # 6 Polarization: 17.80 SS G_CDS: -4.38 Total: 13.41 kcal Atomic # 7 Polarization: 12.32 SS G_CDS: -0.20 Total: 12.12 kcal Atomic # 8 Polarization: -38.74 SS G_CDS: -3.20 Total: -41.94 kcal Total LS contribution 5.35 Total: 5.35 kcal Total: -55.98 -8.04 -64.02 kcal The number of atoms in the molecule is 40 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. REAL300018307879.mol2 41 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 166.819 kcal (2) G-P(sol) polarization free energy of solvation -55.984 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 110.836 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.037 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -64.021 kcal (6) G-S(sol) free energy of system = (1) + (5) 102.798 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.65 seconds