Wall clock time and date at job start Thu Jan 16 2020 23:06:57 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 C 2 2 O 1.42900 * 1 3 3 C 1.35897 * 116.99952 * 2 1 4 4 C 1.38733 * 120.05306 * 179.97438 * 3 2 1 5 5 C 1.38148 * 119.94168 * 180.02562 * 4 3 2 6 6 C 1.38265 * 120.05469 * 0.02562 * 5 4 3 7 7 C 1.50703 * 119.94265 * 179.97438 * 6 5 4 8 8 N 1.46896 * 109.47031 * 139.99778 * 7 6 5 9 9 H 1.00901 * 109.47477 * 66.17082 * 8 7 6 10 10 H 1.00902 * 109.47174 * 306.16614 * 8 7 6 11 11 C 1.46903 * 109.47156 * 186.16755 * 8 7 6 12 12 C 1.50694 * 109.47273 * 180.16377 * 11 8 7 13 13 C 1.37958 * 120.06283 * 99.42953 * 12 11 8 14 14 C 1.38393 * 120.12350 * 180.29813 * 13 12 11 15 15 C 1.38347 * 120.24230 * 359.44213 * 14 13 12 16 16 C 1.37995 * 120.12284 * 0.55514 * 15 14 13 17 17 C 1.39374 * 119.87775 * 359.72514 * 16 15 14 18 Xx 1.56998 * 120.12319 * 180.02562 * 17 16 15 19 18 O 1.41994 * 119.99939 * 187.54327 * 18 17 16 20 19 O 1.41999 * 120.00191 * 7.53937 * 18 17 16 21 20 C 1.50702 * 109.47110 * 259.99901 * 7 6 5 22 21 O 1.21921 * 119.99821 * 257.01603 * 21 7 6 23 22 O 1.21919 * 119.99891 * 77.01539 * 21 7 6 24 23 C 1.38264 * 120.11272 * 0.24951 * 6 5 4 25 24 C 1.38143 * 120.05648 * 359.45358 * 24 6 5 26 25 H 1.09004 * 109.46932 * 180.02562 * 1 2 3 27 26 H 1.08989 * 109.47469 * 300.00239 * 1 2 3 28 27 H 1.09000 * 109.46773 * 60.00368 * 1 2 3 29 28 H 1.07999 * 120.03127 * 359.97438 * 4 3 2 30 29 H 1.08003 * 119.97234 * 180.02562 * 5 4 3 31 30 H 1.09004 * 109.46876 * 19.99891 * 7 6 5 32 31 H 1.09006 * 109.46718 * 60.16161 * 11 8 7 33 32 H 1.08998 * 109.47422 * 300.16778 * 11 8 7 34 33 H 1.08001 * 119.93462 * 0.02562 * 13 12 11 35 34 H 1.07995 * 119.87873 * 179.69589 * 14 13 12 36 35 H 1.07995 * 119.94009 * 180.27806 * 15 14 13 37 36 H 1.07999 * 120.06496 * 179.70134 * 16 15 14 38 37 H 0.96707 * 114.00038 * 185.03164 * 19 18 17 39 38 H 0.96695 * 114.00165 * 179.97438 * 20 18 17 40 39 H 1.08001 * 119.97269 * 179.70841 * 24 6 5 41 40 H 1.07991 * 120.03176 * 180.24824 * 25 24 6 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 2.0460 1.2109 0.0000 4 6 3.4313 1.2848 0.0005 5 6 4.0561 2.5169 0.0011 6 6 3.3019 3.6757 0.0016 7 6 3.9861 5.0185 0.0028 8 7 3.2634 5.9370 -0.8871 9 1 2.3474 6.1226 -0.5070 10 1 3.1700 5.5172 -1.7999 11 6 4.0103 7.1968 -1.0017 12 6 3.2670 8.1406 -1.9114 13 6 2.4799 9.1395 -1.3767 14 6 1.7918 10.0031 -2.2110 15 6 1.8980 9.8773 -3.5847 16 6 2.6824 8.8817 -4.1304 17 6 3.3730 8.0056 -3.2949 18 8 4.8406 5.8834 -3.0658 19 8 4.5034 6.8330 -5.3093 20 6 3.9938 5.5771 1.4024 21 8 3.2079 6.4563 1.7122 22 8 4.7858 5.1499 2.2249 23 6 1.9211 3.6047 0.0068 24 6 1.2915 2.3751 0.0001 25 1 -0.3633 -1.0277 0.0005 26 1 -0.3634 0.5138 0.8899 27 1 -0.3633 0.5138 -0.8900 28 1 4.0209 0.3799 0.0014 29 1 5.1346 2.5750 0.0011 30 1 5.0116 4.9040 -0.3484 31 1 4.9989 6.9967 -1.4151 32 1 4.1138 7.6489 -0.0153 33 1 2.3972 9.2451 -0.3051 34 1 1.1730 10.7806 -1.7882 35 1 1.3624 10.5567 -4.2311 36 1 2.7607 8.7814 -5.2028 37 1 5.4361 5.2734 -3.5225 38 1 5.0655 6.0994 -5.5936 39 1 1.3342 4.5113 0.0120 40 1 0.2130 2.3201 0.0001 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 REAL300018053921.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 23:06:57 Heat of formation + Delta-G solvation = 85.680239 kcal Electronic energy + Delta-G solvation = -27111.699255 eV Core-core repulsion = 23017.274324 eV Total energy + Delta-G solvation = -4094.424931 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 = 6.89 seconds Orbital eigenvalues (eV) -42.68724 -41.35157 -40.65002 -38.33450 -38.29961 -34.43098 -34.36937 -33.49901 -32.86430 -32.73622 -32.21968 -31.90768 -28.93194 -27.79898 -27.07321 -24.56495 -23.83898 -23.51986 -22.66390 -21.02427 -19.52455 -19.48211 -18.92734 -17.82442 -17.77243 -17.37885 -16.97551 -16.75296 -16.56990 -16.39191 -16.06617 -15.71263 -15.46992 -15.35452 -15.29039 -14.93916 -14.80769 -14.69240 -14.39960 -14.35767 -13.94785 -13.70442 -13.70074 -13.30681 -13.04228 -12.63840 -12.19583 -11.92950 -11.71057 -11.40334 -11.33615 -11.28392 -10.31796 -10.10909 -9.83643 -9.70507 -9.60350 -8.94534 -6.71027 -3.55903 -1.29759 -1.02420 0.14143 0.24914 0.89926 1.41926 1.98969 2.22453 2.35464 2.53527 2.71407 2.82464 2.89112 3.02543 3.05651 3.07525 3.26607 3.40109 3.57405 3.69589 3.78638 3.84202 3.93046 4.01856 4.04487 4.08556 4.13612 4.15002 4.15583 4.25854 4.28373 4.32900 4.45582 4.46691 4.52185 4.59887 4.87331 5.07801 5.20707 5.37895 5.62146 6.09185 6.31384 6.39470 8.36712 8.64981 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.025 3.975 2 O -0.314 6.314 3 C 0.139 3.861 4 C -0.144 4.144 5 C -0.044 4.044 6 C -0.135 4.135 7 C 0.006 3.994 8 N -0.472 5.472 9 H 0.415 0.585 10 H 0.419 0.581 11 C 0.048 3.952 12 C -0.127 4.127 13 C -0.050 4.050 14 C -0.105 4.105 15 C -0.051 4.051 16 C -0.113 4.113 17 C 0.321 3.679 18 O -0.719 6.719 19 O -0.611 6.611 20 C 0.500 3.500 21 O -0.674 6.674 22 O -0.630 6.630 23 C -0.080 4.080 24 C -0.201 4.201 25 H 0.103 0.897 26 H 0.058 0.942 27 H 0.057 0.943 28 H 0.139 0.861 29 H 0.139 0.861 30 H 0.137 0.863 31 H 0.158 0.842 32 H 0.153 0.847 33 H 0.183 0.817 34 H 0.167 0.833 35 H 0.174 0.826 36 H 0.180 0.820 37 H 0.344 0.656 38 H 0.348 0.652 39 H 0.121 0.879 40 H 0.134 0.866 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.056 6.589 -11.147 15.250 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 -0.070 4.070 2 O -0.227 6.227 3 C 0.093 3.907 4 C -0.163 4.163 5 C -0.062 4.062 6 C -0.136 4.136 7 C -0.099 4.099 8 N 0.033 4.967 9 H 0.248 0.752 10 H 0.255 0.745 11 C -0.074 4.074 12 C -0.128 4.128 13 C -0.068 4.068 14 C -0.122 4.122 15 C -0.069 4.069 16 C -0.130 4.130 17 C 0.310 3.690 18 O -0.551 6.551 19 O -0.441 6.441 20 C 0.329 3.671 21 O -0.590 6.590 22 O -0.538 6.538 23 C -0.098 4.098 24 C -0.220 4.220 25 H 0.122 0.878 26 H 0.077 0.923 27 H 0.075 0.925 28 H 0.157 0.843 29 H 0.156 0.844 30 H 0.155 0.845 31 H 0.176 0.824 32 H 0.171 0.829 33 H 0.200 0.800 34 H 0.185 0.815 35 H 0.191 0.809 36 H 0.197 0.803 37 H 0.182 0.818 38 H 0.185 0.815 39 H 0.139 0.861 40 H 0.152 0.848 Dipole moment (debyes) X Y Z Total from point charges -8.517 7.588 -10.017 15.181 hybrid contribution 0.729 -1.660 -1.441 2.316 sum -7.788 5.928 -11.459 15.070 Atomic orbital electron populations 1.23133 0.77870 1.04478 1.01517 1.86113 1.21812 1.26574 1.88165 1.19131 0.92459 0.84356 0.94747 1.20495 0.91467 0.98785 1.05515 1.20782 1.00382 0.90288 0.94760 1.19155 0.93508 0.92805 1.08179 1.24021 0.97714 0.88730 0.99482 1.44094 1.18456 1.15205 1.18961 0.75217 0.74542 1.22505 0.98803 0.82128 1.03981 1.20391 1.02783 1.00900 0.88694 1.21767 0.91836 0.90352 1.02811 1.21917 0.98037 0.99178 0.93114 1.21629 0.95216 0.94211 0.95834 1.21889 0.94984 0.91372 1.04757 1.29008 0.82696 0.73029 0.84294 1.93101 1.68170 1.57504 1.36351 1.93437 1.73940 1.49766 1.26926 1.17879 0.83422 0.82292 0.83469 1.90782 1.48728 1.38993 1.80482 1.90885 1.46832 1.66801 1.49303 1.20609 0.93196 0.97596 0.98432 1.21151 1.00380 0.91873 1.08574 0.87823 0.92313 0.92486 0.84308 0.84356 0.84496 0.82427 0.82905 0.80034 0.81513 0.80893 0.80331 0.81817 0.81479 0.86137 0.84795 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 27. 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 0.02 -0.04 9.81 101.05 0.99 0.96 16 2 O -0.31 -0.70 10.50 -19.42 -0.20 -0.91 16 3 C 0.14 0.33 6.69 -39.22 -0.26 0.07 16 4 C -0.14 -0.34 9.99 -39.43 -0.39 -0.73 16 5 C -0.04 -0.10 9.66 -39.60 -0.38 -0.48 16 6 C -0.14 -0.22 4.82 -104.60 -0.50 -0.73 16 7 C 0.01 0.01 2.51 -70.02 -0.18 -0.17 16 8 N -0.47 2.09 1.07 -110.46 -0.12 1.97 16 9 H 0.41 -2.41 6.53 -39.29 -0.26 -2.67 16 10 H 0.42 -2.42 6.61 -39.29 -0.26 -2.68 16 11 C 0.05 -0.22 4.29 -4.98 -0.02 -0.24 16 12 C -0.13 0.85 5.38 -104.29 -0.56 0.29 16 13 C -0.05 0.43 9.66 -39.63 -0.38 0.04 16 14 C -0.10 1.03 10.04 -39.48 -0.40 0.64 16 15 C -0.05 0.49 10.03 -39.63 -0.40 0.09 16 16 C -0.11 0.80 9.76 -39.25 -0.38 0.41 16 17 C 0.32 -1.64 9.74 -38.72 -0.38 -2.02 16 18 O -0.72 0.90 12.17 -57.73 -0.70 0.20 16 19 O -0.61 -1.05 17.27 -57.73 -1.00 -2.05 16 20 C 0.50 4.51 6.51 36.01 0.23 4.75 16 21 O -0.67 -6.74 15.69 -20.23 -0.32 -7.06 16 22 O -0.63 -9.63 18.00 -20.22 -0.36 -10.00 16 23 C -0.08 -0.03 9.29 -39.61 -0.37 -0.40 16 24 C -0.20 -0.17 9.04 -39.43 -0.36 -0.52 16 25 H 0.10 -0.30 8.14 -51.93 -0.42 -0.72 16 26 H 0.06 -0.11 7.66 -51.93 -0.40 -0.51 16 27 H 0.06 -0.16 7.66 -51.93 -0.40 -0.55 16 28 H 0.14 0.16 8.06 -52.49 -0.42 -0.26 16 29 H 0.14 0.15 8.03 -52.48 -0.42 -0.27 16 30 H 0.14 0.07 7.93 -51.93 -0.41 -0.34 16 31 H 0.16 -0.53 6.01 -51.93 -0.31 -0.84 16 32 H 0.15 -0.45 6.24 -51.93 -0.32 -0.77 16 33 H 0.18 -1.69 8.04 -52.49 -0.42 -2.12 16 34 H 0.17 -1.97 8.06 -52.49 -0.42 -2.39 16 35 H 0.17 -2.07 8.06 -52.49 -0.42 -2.50 16 36 H 0.18 -1.21 7.80 -52.49 -0.41 -1.62 16 37 H 0.34 -0.56 8.91 45.56 0.41 -0.16 16 38 H 0.35 -0.14 8.91 45.56 0.41 0.27 16 39 H 0.12 -0.29 6.77 -52.49 -0.36 -0.65 16 40 H 0.13 -0.19 6.30 -52.49 -0.33 -0.52 16 LS Contribution 337.65 15.07 5.09 5.09 Total: 0.00 -23.58 337.65 -6.53 -30.11 By element: Atomic # 1 Polarization: -14.14 SS G_CDS: -5.18 Total: -19.32 kcal Atomic # 6 Polarization: 5.70 SS G_CDS: -3.74 Total: 1.96 kcal Atomic # 7 Polarization: 2.09 SS G_CDS: -0.12 Total: 1.97 kcal Atomic # 8 Polarization: -17.23 SS G_CDS: -2.58 Total: -19.81 kcal Total LS contribution 5.09 Total: 5.09 kcal Total: -23.58 -6.53 -30.11 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. REAL300018053921.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 115.794 kcal (2) G-P(sol) polarization free energy of solvation -23.584 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 92.211 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.531 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -30.114 kcal (6) G-S(sol) free energy of system = (1) + (5) 85.680 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.89 seconds