Wall clock time and date at job start Fri Jan 17 2020 00:24:38 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 C 1.53001 * 1 3 3 C 1.52999 * 111.25796 * 2 1 4 4 O 1.46483 * 111.05128 * 234.76155 * 2 1 3 5 5 C 1.46003 * 101.80617 * 241.80139 * 4 2 1 6 6 C 1.52998 * 117.30262 * 179.56816 * 5 4 2 7 7 N 1.46907 * 109.47519 * 57.71081 * 6 5 4 8 8 H 1.00896 * 109.46479 * 59.99644 * 7 6 5 9 9 H 1.00903 * 109.46694 * 299.99777 * 7 6 5 10 10 C 1.46898 * 109.47064 * 180.02562 * 7 6 5 11 11 C 1.50707 * 109.46680 * 180.02562 * 10 7 6 12 12 C 1.37957 * 120.05786 * 259.97118 * 11 10 7 13 13 C 1.38385 * 120.11929 * 180.02562 * 12 11 10 14 14 C 1.38351 * 120.24788 * 359.70687 * 13 12 11 15 15 C 1.37999 * 120.11891 * 0.55373 * 14 13 12 16 16 C 1.39371 * 119.87493 * 359.46785 * 15 14 13 17 Xx 1.57001 * 120.12280 * 180.23641 * 16 15 14 18 17 O 1.42002 * 119.99840 * 359.97438 * 17 16 15 19 18 O 1.41994 * 120.00289 * 180.02562 * 17 16 15 20 19 C 1.55597 * 109.45195 * 318.90106 * 5 4 2 21 20 C 1.56042 * 80.83763 * 59.71395 * 20 5 4 22 21 C 1.50706 * 120.46701 * 163.64659 * 21 20 5 23 22 O 1.21918 * 119.99706 * 316.37719 * 22 21 20 24 23 O 1.21914 * 119.99895 * 136.38026 * 22 21 20 25 24 C 1.54822 * 103.95644 * 45.01559 * 5 4 2 26 25 H 1.08997 * 109.47008 * 294.95528 * 1 2 3 27 26 H 1.09007 * 109.46422 * 54.95022 * 1 2 3 28 27 H 1.08991 * 109.47258 * 174.94848 * 1 2 3 29 28 H 1.09000 * 109.47134 * 185.05241 * 3 2 1 30 29 H 1.09009 * 109.46578 * 305.04743 * 3 2 1 31 30 H 1.08994 * 109.47205 * 65.04860 * 3 2 1 32 31 H 1.08999 * 109.47171 * 297.71023 * 6 5 4 33 32 H 1.09000 * 109.47374 * 177.71556 * 6 5 4 34 33 H 1.08996 * 109.47265 * 60.00085 * 10 7 6 35 34 H 1.08999 * 109.46805 * 299.99533 * 10 7 6 36 35 H 1.07993 * 119.93853 * 0.02822 * 12 11 10 37 36 H 1.08002 * 119.87762 * 179.97438 * 13 12 11 38 37 H 1.08004 * 119.94524 * 180.29672 * 14 13 12 39 38 H 1.08002 * 120.06557 * 179.75064 * 15 14 13 40 39 H 0.96697 * 114.00014 * 180.02562 * 18 17 16 41 40 H 0.96702 * 113.99903 * 179.97438 * 19 17 16 42 41 H 1.08994 * 114.63272 * 172.70023 * 20 5 4 43 42 H 1.09006 * 114.63283 * 306.72801 * 20 5 4 44 43 H 1.08997 * 114.55733 * 47.47022 * 25 5 4 45 44 H 1.09007 * 114.55061 * 181.20092 * 25 5 4 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 6 1.5300 0.0000 0.0000 3 6 2.0847 1.4259 0.0000 4 8 2.0562 -0.7888 -1.1166 5 6 2.7937 -1.8384 -0.4194 6 6 3.4952 -2.8923 -1.2785 7 7 4.4395 -2.2320 -2.1898 8 1 5.1263 -1.7246 -1.6524 9 1 3.9385 -1.5908 -2.7865 10 6 5.1124 -3.2440 -3.0150 11 6 6.0816 -2.5666 -3.9494 12 6 5.7322 -2.3446 -5.2654 13 6 6.6214 -1.7232 -6.1246 14 6 7.8622 -1.3157 -5.6683 15 6 8.2242 -1.5375 -4.3552 16 6 7.3329 -2.1633 -3.4856 17 8 9.0121 -2.0026 -1.5197 18 8 6.8266 -3.0518 -1.1055 19 6 3.5598 -1.2204 0.7857 20 6 2.1032 -0.8382 1.1947 21 6 1.7921 -0.4160 2.6076 22 8 2.2692 -1.0303 3.5464 23 8 1.0634 0.5399 2.8117 24 6 1.8306 -2.2864 0.7070 25 1 -0.3633 0.4336 0.9317 26 1 -0.3632 0.5902 -0.8414 27 1 -0.3633 -1.0236 -0.0905 28 1 3.1705 1.3933 -0.0905 29 1 1.6664 1.9784 -0.8414 30 1 1.8125 1.9217 0.9317 31 1 2.7531 -3.4405 -1.8590 32 1 4.0363 -3.5851 -0.6340 33 1 4.3701 -3.7917 -3.5955 34 1 5.6535 -3.9369 -2.3707 35 1 4.7630 -2.6563 -5.6257 36 1 6.3439 -1.5517 -7.1542 37 1 8.5505 -0.8268 -6.3419 38 1 9.1947 -1.2227 -4.0009 39 1 9.1698 -2.1993 -0.5861 40 1 7.1639 -3.1623 -0.2060 41 1 4.0394 -1.9480 1.4404 42 1 4.1977 -0.3736 0.5326 43 1 0.8067 -2.4695 0.3813 44 1 2.2264 -3.0663 1.3577 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=WATER REAL300018526580.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 00:24:38 Heat of formation + Delta-G solvation = 83.390733 kcal Electronic energy + Delta-G solvation = -28890.096840 eV Core-core repulsion = 24740.949671 eV Total energy + Delta-G solvation = -4149.147169 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 = 1.11 seconds Orbital eigenvalues (eV) -43.28264 -41.61982 -39.89514 -39.04567 -35.51793 -34.67263 -34.00592 -33.24999 -33.13855 -32.52976 -32.14586 -29.53340 -28.85379 -27.08482 -26.00744 -25.03717 -24.03223 -23.02933 -22.23346 -21.55025 -20.02347 -19.34394 -18.40451 -17.61889 -17.30900 -17.03891 -16.81408 -16.47637 -15.98975 -15.76107 -15.70544 -15.66838 -15.54577 -15.41629 -15.04416 -14.78433 -14.54212 -14.37861 -13.97820 -13.86600 -13.68356 -13.47540 -13.21837 -13.18246 -13.14526 -12.91747 -12.78694 -12.54276 -12.44107 -11.39972 -11.34066 -11.17154 -11.12861 -10.83239 -10.76071 -10.74155 -10.38578 -10.27810 -10.13068 -9.58375 -6.56521 -3.01492 -0.80946 -0.44874 0.98593 1.97628 2.04118 2.42000 2.65249 2.69057 2.77304 2.95529 3.08291 3.22077 3.24407 3.36247 3.52595 3.63083 3.68765 3.78848 3.83550 3.90159 3.96514 4.08993 4.24518 4.28568 4.33096 4.38612 4.44251 4.48698 4.53877 4.59916 4.62292 4.64754 4.68491 4.70620 4.76515 4.86305 4.87091 4.90883 4.98333 4.99752 5.15940 5.19443 5.29621 5.44814 6.34776 6.53538 8.04508 8.33162 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.146 4.146 2 C 0.143 3.857 3 C -0.144 4.144 4 O -0.334 6.334 5 C 0.073 3.927 6 C 0.069 3.931 7 N -0.496 5.496 8 H 0.428 0.572 9 H 0.443 0.557 10 C 0.049 3.951 11 C -0.121 4.121 12 C -0.024 4.024 13 C -0.090 4.090 14 C -0.039 4.039 15 C -0.133 4.133 16 C 0.324 3.676 17 O -0.759 6.759 18 O -0.708 6.708 19 C -0.133 4.133 20 C -0.214 4.214 21 C 0.498 3.502 22 O -0.743 6.743 23 O -0.725 6.725 24 C -0.136 4.136 25 H 0.042 0.958 26 H 0.083 0.917 27 H 0.067 0.933 28 H 0.067 0.933 29 H 0.085 0.915 30 H 0.039 0.961 31 H 0.191 0.809 32 H 0.157 0.843 33 H 0.209 0.791 34 H 0.149 0.851 35 H 0.237 0.763 36 H 0.202 0.798 37 H 0.193 0.807 38 H 0.159 0.841 39 H 0.331 0.669 40 H 0.345 0.655 41 H 0.104 0.896 42 H 0.076 0.924 43 H 0.082 0.918 44 H 0.098 0.902 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.038 -11.088 -38.449 41.256 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 -0.203 4.203 2 C 0.104 3.896 3 C -0.201 4.201 4 O -0.254 6.254 5 C 0.032 3.968 6 C -0.053 4.053 7 N 0.010 4.990 8 H 0.262 0.738 9 H 0.278 0.722 10 C -0.072 4.072 11 C -0.122 4.122 12 C -0.041 4.041 13 C -0.107 4.107 14 C -0.056 4.056 15 C -0.151 4.151 16 C 0.317 3.683 17 O -0.589 6.589 18 O -0.542 6.542 19 C -0.171 4.171 20 C -0.216 4.216 21 C 0.337 3.663 22 O -0.662 6.662 23 O -0.643 6.643 24 C -0.174 4.174 25 H 0.061 0.939 26 H 0.102 0.898 27 H 0.086 0.914 28 H 0.086 0.914 29 H 0.104 0.896 30 H 0.058 0.942 31 H 0.209 0.791 32 H 0.175 0.825 33 H 0.226 0.774 34 H 0.166 0.834 35 H 0.253 0.747 36 H 0.219 0.781 37 H 0.210 0.790 38 H 0.177 0.823 39 H 0.165 0.835 40 H 0.184 0.816 41 H 0.123 0.877 42 H 0.094 0.906 43 H 0.101 0.899 44 H 0.116 0.884 Dipole moment (debyes) X Y Z Total from point charges 9.481 -11.007 -39.736 42.308 hybrid contribution 1.207 0.669 3.983 4.215 sum 10.688 -10.339 -35.753 38.722 Atomic orbital electron populations 1.21893 0.93306 1.02824 1.02290 1.22423 0.93944 0.91093 0.82103 1.21846 1.01341 0.94635 1.02274 1.89681 1.68144 1.40630 1.26912 1.23956 0.93236 0.89928 0.89671 1.23196 0.94165 0.93150 0.94808 1.44028 1.18283 1.18720 1.17953 0.73771 0.72237 1.22833 0.98321 0.90978 0.95036 1.20628 0.90598 1.05402 0.95600 1.22340 1.03290 0.93875 0.84568 1.22467 0.91359 0.92880 1.03966 1.22041 0.98924 0.96466 0.88163 1.22151 1.03023 0.99224 0.90693 1.29107 0.92478 1.04719 0.41995 1.93387 1.50975 1.87040 1.27495 1.92948 1.46622 1.83082 1.31541 1.24340 0.93582 1.01621 0.97533 1.25412 1.00584 0.98365 0.97234 1.18312 0.78749 0.81526 0.87712 1.90612 1.63531 1.63878 1.48155 1.90592 1.47682 1.36986 1.89016 1.24248 1.00897 0.94903 0.97336 0.93878 0.89773 0.91421 0.91365 0.89595 0.94190 0.79120 0.82510 0.77439 0.83361 0.74727 0.78073 0.79023 0.82339 0.83472 0.81634 0.87748 0.90589 0.89926 0.88361 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -0.15 -1.96 8.89 71.98 0.64 -1.32 16 2 C 0.14 1.56 0.82 -9.46 -0.01 1.55 16 3 C -0.14 -1.74 8.99 71.98 0.65 -1.09 16 4 O -0.33 1.72 11.21 -148.98 -1.67 0.05 16 5 C 0.07 -0.67 2.12 -14.77 -0.03 -0.70 16 6 C 0.07 -1.98 5.67 86.30 0.49 -1.49 16 7 N -0.50 17.32 1.59 -517.92 -0.82 16.49 16 8 H 0.43 -12.19 7.05 -89.70 -0.63 -12.82 16 9 H 0.44 -18.15 8.45 -89.69 -0.76 -18.91 16 10 C 0.05 -1.84 4.64 85.56 0.40 -1.44 16 11 C -0.12 4.07 5.38 -19.65 -0.11 3.96 16 12 C -0.02 0.95 9.66 22.24 0.21 1.16 16 13 C -0.09 3.26 10.04 22.33 0.22 3.49 16 14 C -0.04 1.15 10.03 22.24 0.22 1.37 16 15 C -0.13 2.80 9.75 22.49 0.22 3.02 16 16 C 0.32 -6.63 9.76 22.82 0.22 -6.41 16 17 O -0.76 -5.61 17.25 -127.47 -2.20 -7.81 16 18 O -0.71 7.38 12.36 -127.47 -1.58 5.81 16 19 C -0.13 -0.71 7.40 28.42 0.21 -0.50 16 20 C -0.21 -4.14 1.20 -55.27 -0.07 -4.20 16 21 C 0.50 21.15 7.73 71.24 0.55 21.70 16 22 O -0.74 -38.01 17.96 19.06 0.34 -37.67 16 23 O -0.73 -36.27 15.11 19.08 0.29 -35.98 16 24 C -0.14 -0.82 7.17 27.86 0.20 -0.62 16 25 H 0.04 1.07 6.76 -2.39 -0.02 1.05 16 26 H 0.08 0.60 8.14 -2.38 -0.02 0.58 16 27 H 0.07 0.68 6.58 -2.39 -0.02 0.67 16 28 H 0.07 0.52 7.18 -2.39 -0.02 0.50 16 29 H 0.09 0.48 8.14 -2.38 -0.02 0.46 16 30 H 0.04 0.94 7.07 -2.39 -0.02 0.93 16 31 H 0.19 -7.19 8.14 -2.39 -0.02 -7.21 16 32 H 0.16 -4.48 8.14 -2.39 -0.02 -4.50 16 33 H 0.21 -10.29 8.00 -2.39 -0.02 -10.30 16 34 H 0.15 -4.60 5.77 -2.39 -0.01 -4.61 16 35 H 0.24 -11.70 8.03 -2.91 -0.02 -11.72 16 36 H 0.20 -8.30 8.06 -2.91 -0.02 -8.33 16 37 H 0.19 -6.32 8.06 -2.91 -0.02 -6.34 16 38 H 0.16 -2.35 7.77 -2.91 -0.02 -2.38 16 39 H 0.33 2.07 8.90 -74.06 -0.66 1.41 16 40 H 0.35 -2.25 8.90 -74.06 -0.66 -2.91 16 41 H 0.10 0.75 7.83 -2.39 -0.02 0.73 16 42 H 0.08 0.29 7.24 -2.38 -0.02 0.27 16 43 H 0.08 0.46 6.52 -2.39 -0.02 0.44 16 44 H 0.10 0.69 7.83 -2.38 -0.02 0.67 16 Total: 0.00 -118.28 353.32 -4.66 -122.94 By element: Atomic # 1 Polarization: -79.27 SS G_CDS: -3.05 Total: -82.32 kcal Atomic # 6 Polarization: 14.46 SS G_CDS: 4.03 Total: 18.49 kcal Atomic # 7 Polarization: 17.32 SS G_CDS: -0.82 Total: 16.49 kcal Atomic # 8 Polarization: -70.79 SS G_CDS: -4.81 Total: -75.60 kcal Total: -118.28 -4.66 -122.94 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. REAL300018526580.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 206.327 kcal (2) G-P(sol) polarization free energy of solvation -118.279 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 88.048 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.657 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -122.937 kcal (6) G-S(sol) free energy of system = (1) + (5) 83.391 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.11 seconds