Wall clock time and date at job start Fri Jan 17 2020 01:30:17 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= 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 1.21915 * 1 3 3 O 1.21923 * 120.00113 * 2 1 4 4 C 1.50704 * 120.00228 * 179.97438 * 2 1 3 5 5 C 1.54788 * 113.43844 * 297.12626 * 4 2 1 6 6 O 1.43298 * 107.20180 * 213.16134 * 5 4 2 7 7 C 1.47936 * 109.09955 * 358.76727 * 6 5 4 8 8 C 1.52998 * 113.07267 * 149.33605 * 7 6 5 9 9 N 1.46896 * 109.47131 * 67.00485 * 8 7 6 10 10 H 1.00909 * 109.47120 * 300.00030 * 9 8 7 11 11 H 1.00899 * 109.47439 * 59.99599 * 9 8 7 12 12 C 1.46899 * 109.47161 * 180.02562 * 9 8 7 13 13 C 1.50708 * 109.47183 * 179.97438 * 12 9 8 14 14 C 1.37950 * 120.06068 * 259.99934 * 13 12 9 15 15 C 1.38395 * 120.12289 * 179.97438 * 14 13 12 16 16 C 1.38342 * 120.24481 * 0.03669 * 15 14 13 17 17 C 1.38000 * 120.11941 * 359.97438 * 16 15 14 18 18 C 1.39368 * 119.87657 * 359.72196 * 17 16 15 19 Xx 1.57006 * 120.12059 * 180.27571 * 18 17 16 20 19 O 1.41996 * 119.99788 * 180.27604 * 19 18 17 21 20 O 1.41995 * 119.99909 * 0.27348 * 19 18 17 22 21 C 1.55194 * 104.19002 * 26.26764 * 7 6 5 23 22 C 1.53892 * 107.07012 * 273.54922 * 7 6 5 24 23 C 1.52983 * 109.20425 * 45.44570 * 23 7 6 25 24 C 1.53057 * 110.34313 * 54.61290 * 24 23 7 26 25 H 1.09001 * 109.89648 * 332.56239 * 5 4 2 27 26 H 1.09000 * 109.89446 * 93.59610 * 5 4 2 28 27 H 1.08997 * 109.47385 * 187.00113 * 8 7 6 29 28 H 1.09004 * 109.47234 * 307.00133 * 8 7 6 30 29 H 1.08997 * 109.47096 * 299.99469 * 12 9 8 31 30 H 1.09001 * 109.47786 * 59.99906 * 12 9 8 32 31 H 1.08005 * 119.94228 * 359.97213 * 14 13 12 33 32 H 1.07994 * 119.87654 * 180.02562 * 15 14 13 34 33 H 1.07997 * 119.94311 * 179.97438 * 16 15 14 35 34 H 1.08002 * 120.06214 * 180.02562 * 17 16 15 36 35 H 0.96698 * 114.00120 * 179.97438 * 20 19 18 37 36 H 0.96706 * 113.99793 * 180.02562 * 21 19 18 38 37 H 1.08997 * 111.31838 * 202.81756 * 22 7 6 39 38 H 1.09000 * 111.34339 * 78.09126 * 22 7 6 40 39 H 1.09002 * 109.52443 * 285.50971 * 23 7 6 41 40 H 1.08995 * 109.52472 * 165.38118 * 23 7 6 42 41 H 1.08996 * 109.32574 * 174.88045 * 24 23 7 43 42 H 1.08999 * 109.32425 * 294.34157 * 24 23 7 44 43 H 1.08992 * 109.59513 * 64.63780 * 25 24 23 45 44 H 1.09003 * 109.59382 * 185.09799 * 25 24 23 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 1.2191 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 1.7198 -2.1615 1.2649 6 8 2.9334 -2.8694 1.5470 7 6 3.9396 -2.5355 0.5152 8 6 5.3754 -2.5773 1.0420 9 7 5.7325 -3.9613 1.3810 10 1 5.1036 -4.3068 2.0905 11 1 5.6597 -4.5389 0.5570 12 6 7.1108 -4.0013 1.8875 13 6 7.4770 -5.4211 2.2358 14 6 7.4363 -5.8430 3.5486 15 6 7.7718 -7.1466 3.8699 16 6 8.1503 -8.0334 2.8779 17 6 8.1948 -7.6220 1.5614 18 6 7.8519 -6.3121 1.2314 19 8 7.5500 -4.5029 -0.5979 20 8 8.2769 -6.7494 -1.2863 21 6 3.5183 -1.1283 0.0143 22 6 3.7203 -3.5048 -0.6599 23 6 2.2245 -3.5907 -0.9689 24 6 1.6510 -2.1933 -1.2159 25 1 1.4630 -1.5161 2.1049 26 1 0.9104 -2.8674 1.0789 27 1 6.0547 -2.2042 0.2756 28 1 5.4540 -1.9532 1.9323 29 1 7.7904 -3.6280 1.1213 30 1 7.1892 -3.3774 2.7778 31 1 7.1420 -5.1547 4.3272 32 1 7.7381 -7.4728 4.8989 33 1 8.4116 -9.0495 3.1341 34 1 8.4901 -8.3152 0.7876 35 1 7.6062 -4.3058 -1.5429 36 1 8.2734 -6.3676 -2.1748 37 1 3.9043 -0.9318 -0.9860 38 1 3.8227 -0.3505 0.7145 39 1 4.0943 -4.4929 -0.3917 40 1 4.2532 -3.1395 -1.5377 41 1 2.0743 -4.2044 -1.8571 42 1 1.7077 -4.0489 -0.1256 43 1 2.1031 -1.7656 -2.1107 44 1 0.5707 -2.2591 -1.3451 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300018693550.mol2 45 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 01:30:17 Heat of formation + Delta-G solvation = 64.749127 kcal Electronic energy + Delta-G solvation = -28928.917675 eV Core-core repulsion = 24778.962146 eV Total energy + Delta-G solvation = -4149.955529 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 308.173 amu Computer time = 1.69 seconds Orbital eigenvalues (eV) -43.15248 -41.88741 -40.60512 -37.77233 -35.29244 -35.02241 -33.93338 -33.38567 -33.27737 -33.16203 -32.52641 -31.60329 -28.78770 -27.40696 -26.40866 -25.04792 -24.14741 -23.63763 -22.10250 -21.55816 -20.71940 -19.78267 -18.86210 -18.39766 -17.83106 -17.78633 -17.18211 -16.97438 -16.73302 -16.52382 -15.88306 -15.78642 -15.72653 -15.45213 -15.16021 -14.86097 -14.64939 -14.58239 -14.38468 -14.23846 -14.06266 -13.86419 -13.84047 -13.48561 -13.26982 -12.81489 -12.56177 -12.17891 -11.95267 -11.84698 -11.79978 -11.72174 -11.69980 -11.01518 -10.93292 -10.71849 -10.54674 -8.67733 -8.55230 -8.15792 -7.10969 -3.98382 -1.76616 -1.44671 -0.02143 0.95850 1.35800 1.74277 1.81182 2.14181 2.19329 2.28109 2.45078 2.59200 2.65132 2.68721 2.84913 2.95711 3.11378 3.29107 3.31441 3.48362 3.50667 3.60092 3.62987 3.73465 3.82254 3.88476 3.99210 4.03702 4.16198 4.35069 4.41876 4.55561 4.64989 4.85725 4.90746 5.02119 5.05492 5.23840 5.27788 5.44606 5.54350 5.67698 5.71813 5.83074 5.89914 6.00810 9.51202 9.86417 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.681 6.681 2 C 0.512 3.488 3 O -0.684 6.684 4 C -0.147 4.147 5 C 0.078 3.922 6 O -0.393 6.393 7 C 0.061 3.939 8 C 0.025 3.975 9 N -0.500 5.500 10 H 0.424 0.576 11 H 0.432 0.568 12 C 0.044 3.956 13 C -0.138 4.138 14 C -0.057 4.057 15 C -0.103 4.103 16 C -0.044 4.044 17 C -0.109 4.109 18 C 0.316 3.684 19 O -0.730 6.730 20 O -0.586 6.586 21 C -0.104 4.104 22 C -0.128 4.128 23 C -0.122 4.122 24 C -0.105 4.105 25 H 0.072 0.928 26 H 0.077 0.923 27 H 0.145 0.855 28 H 0.138 0.862 29 H 0.171 0.829 30 H 0.142 0.858 31 H 0.177 0.823 32 H 0.168 0.832 33 H 0.176 0.824 34 H 0.182 0.818 35 H 0.346 0.654 36 H 0.355 0.645 37 H 0.087 0.913 38 H 0.088 0.912 39 H 0.050 0.950 40 H 0.084 0.916 41 H 0.068 0.932 42 H 0.072 0.928 43 H 0.063 0.937 44 H 0.078 0.922 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 23.099 -23.002 11.214 34.474 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 -0.596 6.596 2 C 0.345 3.655 3 O -0.600 6.600 4 C -0.149 4.149 5 C 0.002 3.998 6 O -0.314 6.314 7 C 0.022 3.978 8 C -0.097 4.097 9 N 0.006 4.994 10 H 0.256 0.744 11 H 0.271 0.729 12 C -0.077 4.077 13 C -0.139 4.139 14 C -0.075 4.075 15 C -0.121 4.121 16 C -0.062 4.062 17 C -0.127 4.127 18 C 0.303 3.697 19 O -0.563 6.563 20 O -0.415 6.415 21 C -0.142 4.142 22 C -0.166 4.166 23 C -0.159 4.159 24 C -0.143 4.143 25 H 0.091 0.909 26 H 0.095 0.905 27 H 0.163 0.837 28 H 0.156 0.844 29 H 0.188 0.812 30 H 0.160 0.840 31 H 0.194 0.806 32 H 0.186 0.814 33 H 0.193 0.807 34 H 0.199 0.801 35 H 0.184 0.816 36 H 0.193 0.807 37 H 0.106 0.894 38 H 0.107 0.893 39 H 0.068 0.932 40 H 0.102 0.898 41 H 0.086 0.914 42 H 0.091 0.909 43 H 0.082 0.918 44 H 0.096 0.904 Dipole moment (debyes) X Y Z Total from point charges 23.070 -22.971 12.738 34.960 hybrid contribution 0.056 -0.050 -2.330 2.331 sum 23.126 -23.021 10.408 34.251 Atomic orbital electron populations 1.90708 1.17380 1.89783 1.61685 1.17570 0.86092 0.84835 0.76985 1.90683 1.73907 1.33303 1.62074 1.24039 0.94780 1.01754 0.94376 1.23065 0.84515 0.94140 0.98034 1.88930 1.23779 1.69362 1.49293 1.23745 0.85763 0.99748 0.88569 1.23699 0.98730 0.79520 1.07732 1.44360 1.15203 1.18902 1.20961 0.74447 0.72912 1.22585 0.83336 0.94802 1.07005 1.20176 1.08188 0.96131 0.89407 1.21602 0.97075 0.97682 0.91132 1.21918 0.95363 0.92481 1.02331 1.21711 0.95380 1.02142 0.86969 1.21955 0.99420 0.93884 0.97433 1.29018 1.02202 0.89267 0.49174 1.93065 1.95181 1.42360 1.25694 1.93422 1.93492 1.28789 1.25821 1.23052 0.96906 0.91631 1.02619 1.22201 1.00003 0.96819 0.97549 1.21609 0.93386 0.98701 1.02211 1.21716 1.02280 0.92793 0.97475 0.90948 0.90465 0.83683 0.84392 0.81230 0.83986 0.80593 0.81421 0.80689 0.80124 0.81591 0.80731 0.89433 0.89303 0.93193 0.89786 0.91371 0.90947 0.91833 0.90377 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 O -0.68 -16.09 17.91 -20.22 -0.36 -16.45 16 2 C 0.51 9.89 7.03 36.01 0.25 10.14 16 3 O -0.68 -15.53 17.05 -20.23 -0.34 -15.88 16 4 C -0.15 -1.36 1.04 -152.81 -0.16 -1.52 16 5 C 0.08 0.46 6.12 38.10 0.23 0.70 16 6 O -0.39 0.26 10.39 -35.23 -0.37 -0.11 16 7 C 0.06 -0.22 1.21 -88.99 -0.11 -0.33 16 8 C 0.03 -0.27 5.11 -3.83 -0.02 -0.29 16 9 N -0.50 7.30 1.49 -115.06 -0.17 7.13 16 10 H 0.42 -6.99 8.49 -39.29 -0.33 -7.33 16 11 H 0.43 -5.76 5.04 -39.29 -0.20 -5.96 16 12 C 0.04 -0.68 4.64 -4.97 -0.02 -0.70 16 13 C -0.14 1.96 5.38 -104.29 -0.56 1.40 16 14 C -0.06 0.89 9.66 -39.63 -0.38 0.51 16 15 C -0.10 1.54 10.04 -39.49 -0.40 1.14 16 16 C -0.04 0.61 10.03 -39.63 -0.40 0.21 16 17 C -0.11 1.24 9.75 -39.25 -0.38 0.86 16 18 C 0.32 -3.35 9.76 -38.73 -0.38 -3.73 16 19 O -0.73 5.21 12.33 -57.73 -0.71 4.50 16 20 O -0.59 1.50 17.25 -57.73 -1.00 0.51 16 21 C -0.10 -0.37 4.86 -24.20 -0.12 -0.49 16 22 C -0.13 0.48 4.94 -26.27 -0.13 0.35 16 23 C -0.12 -0.11 5.52 -26.71 -0.15 -0.26 16 24 C -0.11 -0.70 4.99 -26.17 -0.13 -0.83 16 25 H 0.07 0.59 7.99 -51.93 -0.41 0.18 16 26 H 0.08 0.45 6.72 -51.93 -0.35 0.10 16 27 H 0.15 -1.68 8.14 -51.93 -0.42 -2.10 16 28 H 0.14 -1.69 8.14 -51.93 -0.42 -2.11 16 29 H 0.17 -2.22 5.80 -51.93 -0.30 -2.52 16 30 H 0.14 -2.62 8.00 -51.93 -0.42 -3.03 16 31 H 0.18 -3.23 8.03 -52.48 -0.42 -3.65 16 32 H 0.17 -2.74 8.06 -52.49 -0.42 -3.16 16 33 H 0.18 -2.70 8.06 -52.49 -0.42 -3.13 16 34 H 0.18 -1.90 7.77 -52.49 -0.41 -2.31 16 35 H 0.35 -2.29 8.90 45.56 0.41 -1.89 16 36 H 0.35 -1.59 8.90 45.56 0.41 -1.19 16 37 H 0.09 0.29 7.71 -51.93 -0.40 -0.11 16 38 H 0.09 0.45 7.89 -51.93 -0.41 0.04 16 39 H 0.05 -0.36 6.39 -51.93 -0.33 -0.69 16 40 H 0.08 -0.33 8.00 -51.93 -0.42 -0.74 16 41 H 0.07 0.01 8.14 -51.93 -0.42 -0.42 16 42 H 0.07 0.09 5.99 -51.93 -0.31 -0.22 16 43 H 0.06 0.43 7.95 -51.93 -0.41 0.01 16 44 H 0.08 0.73 8.08 -51.93 -0.42 0.31 16 LS Contribution 344.71 15.07 5.19 5.19 Total: 0.00 -40.44 344.71 -7.45 -47.89 By element: Atomic # 1 Polarization: -33.07 SS G_CDS: -6.84 Total: -39.92 kcal Atomic # 6 Polarization: 9.99 SS G_CDS: -2.85 Total: 7.14 kcal Atomic # 7 Polarization: 7.30 SS G_CDS: -0.17 Total: 7.13 kcal Atomic # 8 Polarization: -24.66 SS G_CDS: -2.78 Total: -27.44 kcal Total LS contribution 5.19 Total: 5.19 kcal Total: -40.44 -7.45 -47.89 kcal The number of atoms in the molecule is 44 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. REAL300018693550.mol2 45 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 112.636 kcal (2) G-P(sol) polarization free energy of solvation -40.437 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 72.199 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.450 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.887 kcal (6) G-S(sol) free energy of system = (1) + (5) 64.749 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.69 seconds