Wall clock time and date at job start Fri Jan 17 2020 01:34:09 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 1.42905 * 1 3 3 C 1.35918 * 117.00010 * 2 1 4 4 C 1.38423 * 119.97654 * 359.97438 * 3 2 1 5 5 C 1.39669 * 119.77686 * 180.02562 * 4 3 2 6 6 C 1.47557 * 120.13078 * 180.02562 * 5 4 3 7 7 O 1.22289 * 119.99659 * 0.02562 * 6 5 4 8 8 O 1.22289 * 120.00097 * 179.97438 * 6 5 4 9 9 C 1.39704 * 119.73549 * 359.97438 * 5 4 3 10 10 C 1.37963 * 119.95216 * 359.75844 * 9 5 4 11 11 C 1.38278 * 120.22188 * 0.51511 * 10 9 5 12 12 C 1.50694 * 119.86640 * 179.72647 * 11 10 9 13 13 N 1.46899 * 109.47583 * 259.72962 * 12 11 10 14 14 C 1.46892 * 111.00490 * 180.02562 * 13 12 11 15 15 C 1.50698 * 109.47361 * 180.02562 * 14 13 12 16 16 C 1.37951 * 120.06160 * 259.99956 * 15 14 13 17 17 C 1.38392 * 120.12089 * 179.97438 * 16 15 14 18 18 C 1.38343 * 120.24534 * 359.97438 * 17 16 15 19 19 C 1.37999 * 120.12369 * 359.97438 * 18 17 16 20 20 C 1.39364 * 119.87237 * 0.30653 * 19 18 17 21 Xx 1.57007 * 120.11986 * 179.71825 * 20 19 18 22 21 O 1.42000 * 119.99633 * 359.97438 * 21 20 19 23 22 O 1.41998 * 119.99872 * 179.97438 * 21 20 19 24 23 H 1.09001 * 109.46952 * 300.00125 * 1 2 3 25 24 H 1.08998 * 109.47175 * 59.99682 * 1 2 3 26 25 H 1.08995 * 109.46853 * 180.02562 * 1 2 3 27 26 H 1.08000 * 120.11020 * 359.97438 * 4 3 2 28 27 H 1.08000 * 120.01827 * 180.02562 * 9 5 4 29 28 H 1.08007 * 119.89153 * 180.24714 * 10 9 5 30 29 H 1.09003 * 109.46674 * 139.72681 * 12 11 10 31 30 H 1.09003 * 109.47059 * 19.73353 * 12 11 10 32 31 H 1.00908 * 110.99687 * 303.95929 * 13 12 11 33 32 H 1.09000 * 109.46952 * 59.99861 * 14 13 12 34 33 H 1.09004 * 109.47140 * 300.00039 * 14 13 12 35 34 H 1.08005 * 119.94143 * 0.02562 * 16 15 14 36 35 H 1.07998 * 119.87706 * 180.02562 * 17 16 15 37 36 H 1.07999 * 119.93927 * 180.02562 * 18 17 16 38 37 H 1.08002 * 120.06049 * 180.02562 * 19 18 17 39 38 H 0.96705 * 113.99766 * 180.02562 * 22 21 20 40 39 H 0.96703 * 113.99809 * 179.97438 * 23 21 20 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 1.4291 0.0000 0.0000 3 6 2.0461 1.2110 0.0000 4 6 1.2917 2.3716 -0.0005 5 6 1.9302 3.6139 -0.0011 6 6 1.1337 4.8560 -0.0011 7 8 -0.0879 4.7990 -0.0001 8 8 1.6951 5.9424 -0.0011 9 6 3.3258 3.6757 -0.0005 10 6 4.0668 2.5120 0.0056 11 6 3.4329 1.2831 0.0004 12 6 4.2502 0.0171 0.0009 13 7 4.3138 -0.5254 -1.3627 14 6 5.1040 -1.7631 -1.4008 15 6 5.1471 -2.2884 -2.8126 16 6 4.3099 -3.3166 -3.1932 17 6 4.3482 -3.7997 -4.4895 18 6 5.2248 -3.2547 -5.4106 19 6 6.0660 -2.2251 -5.0411 20 6 6.0358 -1.7387 -3.7354 21 8 7.8959 -0.0107 -4.2502 22 8 6.9618 -0.0781 -1.9759 23 1 -0.3633 0.5139 0.8900 24 1 -0.3633 0.5139 -0.8899 25 1 -0.3633 -1.0276 0.0005 26 1 0.2131 2.3168 -0.0014 27 1 3.8242 4.6338 -0.0005 28 1 5.1458 2.5609 0.0100 29 1 3.7858 -0.7148 0.6619 30 1 5.2586 0.2357 0.3524 31 1 3.3882 -0.6760 -1.7355 32 1 4.6451 -2.5072 -0.7497 33 1 6.1183 -1.5572 -1.0589 34 1 3.6227 -3.7450 -2.4785 35 1 3.6907 -4.6045 -4.7834 36 1 5.2502 -3.6351 -6.4211 37 1 6.7497 -1.8001 -5.7611 38 1 8.4453 0.7009 -3.8942 39 1 7.5880 0.6391 -1.8068 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=-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 REAL300018708827.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:34:09 Heat of formation + Delta-G solvation = 10.100808 kcal Electronic energy + Delta-G solvation = -26147.978108 eV Core-core repulsion = 22063.931546 eV Total energy + Delta-G solvation = -4084.046562 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 303.134 amu Computer time = 1.50 seconds Orbital eigenvalues (eV) -40.15510 -39.67133 -37.40004 -36.63954 -35.58588 -32.65157 -32.28711 -31.93588 -31.35018 -31.21728 -30.20342 -29.36318 -27.08107 -26.29291 -24.08979 -23.07606 -21.70154 -21.40964 -21.17486 -18.87255 -17.23796 -16.55700 -16.36306 -15.75818 -15.66017 -15.47001 -15.16107 -14.90400 -14.63279 -14.39354 -14.13440 -13.84059 -13.71706 -13.54544 -13.44497 -13.21888 -13.04182 -12.82463 -12.50529 -12.19858 -11.93514 -11.65925 -11.62632 -11.56000 -10.64434 -10.45370 -10.41972 -10.10618 -9.93238 -9.80674 -9.73423 -8.68593 -8.28118 -7.98647 -7.68206 -7.54587 -7.45945 -7.29489 -5.04348 -1.92723 0.27642 0.34323 1.90302 2.19584 2.73848 3.66330 3.71837 3.91753 4.13475 4.26660 4.33216 4.34860 4.66991 4.71754 5.06826 5.08484 5.26719 5.35766 5.37960 5.40540 5.46679 5.49977 5.52155 5.65205 5.73470 5.74689 5.82136 5.90664 6.00381 6.09617 6.21369 6.30603 6.44494 6.75624 7.02393 7.06013 7.23841 7.42228 7.47765 7.55489 7.61827 7.85763 7.95696 10.44304 10.87197 Molecular weight = 303.13amu Principal moments of inertia in cm(-1) A = 0.015789 B = 0.003965 C = 0.003548 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1772.913967 B = 7059.409441 C = 7889.912906 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.030 3.970 2 O -0.327 6.327 3 C 0.107 3.893 4 C -0.170 4.170 5 C -0.095 4.095 6 C 0.519 3.481 7 O -0.688 6.688 8 O -0.683 6.683 9 C -0.120 4.120 10 C -0.080 4.080 11 C -0.124 4.124 12 C 0.125 3.875 13 N -0.657 5.657 14 C 0.100 3.900 15 C -0.071 4.071 16 C -0.082 4.082 17 C -0.112 4.112 18 C -0.081 4.081 19 C -0.113 4.113 20 C 0.329 3.671 21 O -0.712 6.712 22 O -0.582 6.582 23 H 0.054 0.946 24 H 0.055 0.945 25 H 0.091 0.909 26 H 0.131 0.869 27 H 0.128 0.872 28 H 0.122 0.878 29 H 0.035 0.965 30 H 0.076 0.924 31 H 0.339 0.661 32 H 0.044 0.956 33 H 0.116 0.884 34 H 0.160 0.840 35 H 0.152 0.848 36 H 0.161 0.839 37 H 0.169 0.831 38 H 0.325 0.675 39 H 0.328 0.672 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.578 -27.754 -7.314 29.685 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 -0.066 4.066 2 O -0.242 6.242 3 C 0.063 3.937 4 C -0.189 4.189 5 C -0.097 4.097 6 C 0.355 3.645 7 O -0.605 6.605 8 O -0.599 6.599 9 C -0.138 4.138 10 C -0.098 4.098 11 C -0.125 4.125 12 C -0.003 4.003 13 N -0.288 5.288 14 C -0.028 4.028 15 C -0.072 4.072 16 C -0.100 4.100 17 C -0.130 4.130 18 C -0.099 4.099 19 C -0.130 4.130 20 C 0.317 3.683 21 O -0.539 6.539 22 O -0.411 6.411 23 H 0.073 0.927 24 H 0.074 0.926 25 H 0.109 0.891 26 H 0.149 0.851 27 H 0.146 0.854 28 H 0.140 0.860 29 H 0.054 0.946 30 H 0.095 0.905 31 H 0.158 0.842 32 H 0.062 0.938 33 H 0.133 0.867 34 H 0.177 0.823 35 H 0.170 0.830 36 H 0.178 0.822 37 H 0.187 0.813 38 H 0.159 0.841 39 H 0.165 0.835 Dipole moment (debyes) X Y Z Total from point charges 7.078 -28.270 -7.880 30.189 hybrid contribution 0.613 0.971 0.876 1.444 sum 7.691 -27.299 -7.004 29.214 Atomic orbital electron populations 1.22953 0.78942 1.02690 1.01995 1.85894 1.20963 1.27586 1.89743 1.18762 0.91556 0.83852 0.99571 1.21496 1.00382 0.91327 1.05712 1.22664 0.95162 0.98333 0.93580 1.16711 0.85849 0.84911 0.77050 1.90698 1.17352 1.90408 1.62007 1.90716 1.76724 1.30846 1.61629 1.21382 0.93777 0.98141 1.00525 1.20755 0.99178 0.91007 0.98875 1.18875 0.89700 0.95070 1.08897 1.20503 0.98701 0.92810 0.88245 1.60394 1.19253 1.26720 1.22469 1.21005 1.02025 0.91047 0.88762 1.20544 0.92848 0.94969 0.98862 1.21348 0.96933 0.94239 0.97477 1.21628 0.98450 1.00150 0.92768 1.21254 0.94018 0.93422 1.01234 1.21691 1.01001 0.96115 0.94223 1.28461 0.80278 0.69930 0.89673 1.93498 1.62283 1.56933 1.41173 1.93547 1.61014 1.56832 1.29734 0.92690 0.92638 0.89052 0.85087 0.85440 0.86017 0.94647 0.90521 0.84208 0.93831 0.86686 0.82272 0.83029 0.82191 0.81349 0.84107 0.83525 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 24. 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 0.40 9.81 101.05 0.99 1.39 16 2 O -0.33 -5.41 9.64 -19.48 -0.19 -5.60 16 3 C 0.11 2.15 6.65 -39.28 -0.26 1.88 16 4 C -0.17 -4.10 8.58 -38.98 -0.33 -4.43 16 5 C -0.09 -2.65 5.87 -105.02 -0.62 -3.26 16 6 C 0.52 17.87 8.01 34.53 0.28 18.15 16 7 O -0.69 -25.11 17.24 -20.53 -0.35 -25.47 16 8 O -0.68 -25.17 17.24 -20.53 -0.35 -25.52 16 9 C -0.12 -2.94 9.59 -39.13 -0.38 -3.31 16 10 C -0.08 -1.62 9.64 -39.67 -0.38 -2.00 16 11 C -0.12 -2.36 5.41 -104.38 -0.56 -2.92 16 12 C 0.13 1.90 5.47 -4.98 -0.03 1.88 16 13 N -0.66 -9.25 5.73 -116.35 -0.67 -9.92 16 14 C 0.10 1.10 4.85 -4.98 -0.02 1.07 16 15 C -0.07 -0.66 5.42 -104.29 -0.57 -1.23 16 16 C -0.08 -0.44 9.66 -39.63 -0.38 -0.82 16 17 C -0.11 -0.40 10.04 -39.49 -0.40 -0.80 16 18 C -0.08 -0.34 10.03 -39.63 -0.40 -0.74 16 19 C -0.11 -0.92 9.75 -39.25 -0.38 -1.30 16 20 C 0.33 3.81 9.76 -38.73 -0.38 3.43 16 21 O -0.71 -13.30 17.25 -57.73 -1.00 -14.29 16 22 O -0.58 -9.68 13.36 -57.73 -0.77 -10.45 16 23 H 0.05 0.78 7.66 -51.93 -0.40 0.38 16 24 H 0.05 0.78 7.66 -51.93 -0.40 0.39 16 25 H 0.09 0.89 8.14 -51.93 -0.42 0.47 16 26 H 0.13 3.15 5.88 -52.49 -0.31 2.84 16 27 H 0.13 3.17 7.64 -52.49 -0.40 2.77 16 28 H 0.12 2.15 8.03 -52.48 -0.42 1.73 16 29 H 0.04 0.51 7.84 -51.93 -0.41 0.10 16 30 H 0.08 1.15 7.99 -51.93 -0.41 0.73 16 31 H 0.34 4.75 8.64 -39.29 -0.34 4.41 16 32 H 0.04 0.38 8.00 -51.93 -0.42 -0.03 16 33 H 0.12 1.50 5.75 -51.93 -0.30 1.20 16 34 H 0.16 0.49 8.04 -52.48 -0.42 0.06 16 35 H 0.15 0.08 8.06 -52.49 -0.42 -0.34 16 36 H 0.16 0.17 8.06 -52.49 -0.42 -0.25 16 37 H 0.17 1.41 7.77 -52.49 -0.41 1.01 16 38 H 0.32 5.36 8.90 45.56 0.41 5.76 16 39 H 0.33 4.94 8.90 45.56 0.41 5.34 16 LS Contribution 341.99 15.07 5.15 5.15 Total: -1.00 -45.45 341.99 -7.09 -52.54 By element: Atomic # 1 Polarization: 31.65 SS G_CDS: -5.09 Total: 26.56 kcal Atomic # 6 Polarization: 10.82 SS G_CDS: -3.82 Total: 7.00 kcal Atomic # 7 Polarization: -9.25 SS G_CDS: -0.67 Total: -9.92 kcal Atomic # 8 Polarization: -78.67 SS G_CDS: -2.66 Total: -81.33 kcal Total LS contribution 5.15 Total: 5.15 kcal Total: -45.45 -7.09 -52.54 kcal The number of atoms in the molecule is 39 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. REAL300018708827.mol2 40 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 62.639 kcal (2) G-P(sol) polarization free energy of solvation -45.451 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 17.188 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.087 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.538 kcal (6) G-S(sol) free energy of system = (1) + (5) 10.101 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.50 seconds