Wall clock time and date at job start Mon Jan 13 2020 22:40:54 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 * 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 1.53000 * 1 3 3 C 1.52996 * 109.47600 * 2 1 4 4 C 1.50700 * 109.47292 * 239.99846 * 2 1 3 5 5 O 1.21923 * 120.00006 * 29.99795 * 4 2 1 6 6 O 1.21925 * 119.99987 * 210.00671 * 4 2 1 7 7 C 1.50699 * 109.46991 * 119.99924 * 2 1 3 8 8 C 1.38360 * 119.85412 * 179.97438 * 7 2 1 9 9 C 1.37961 * 120.14396 * 180.02562 * 8 7 2 10 10 C 1.39567 * 119.85485 * 359.97438 * 9 8 7 11 11 C 1.47850 * 120.15004 * 179.97438 * 10 9 8 12 12 O 1.21558 * 119.99264 * 318.93846 * 11 10 9 13 13 N 1.34770 * 120.00459 * 138.93231 * 11 10 9 14 14 C 1.46926 * 120.63159 * 354.19048 * 13 11 10 15 15 C 1.53193 * 108.77477 * 233.58679 * 14 13 11 16 16 C 1.53042 * 109.31432 * 305.36142 * 15 14 13 17 17 C 1.53041 * 109.53131 * 61.36806 * 16 15 14 18 Xx 1.57005 * 109.49517 * 178.68187 * 17 16 15 19 18 O 1.41999 * 120.00122 * 149.99817 * 18 17 16 20 19 O 1.42000 * 119.99911 * 330.00120 * 18 17 16 21 20 C 1.46928 * 120.62671 * 174.17005 * 13 11 10 22 21 C 1.39583 * 119.71167 * 0.24286 * 10 9 8 23 22 C 1.37954 * 119.85171 * 359.52507 * 22 10 9 24 23 H 1.08998 * 109.46722 * 300.00694 * 1 2 3 25 24 H 1.08999 * 109.46803 * 59.99772 * 1 2 3 26 25 H 1.08992 * 109.47020 * 180.02562 * 1 2 3 27 26 H 1.09002 * 109.47903 * 179.97438 * 3 2 1 28 27 H 1.08999 * 109.47229 * 299.99967 * 3 2 1 29 28 H 1.09000 * 109.47434 * 59.99377 * 3 2 1 30 29 H 1.07998 * 119.92710 * 0.02740 * 8 7 2 31 30 H 1.08006 * 120.07349 * 179.97438 * 9 8 7 32 31 H 1.08997 * 109.58594 * 353.37484 * 14 13 11 33 32 H 1.08998 * 109.58546 * 113.65652 * 14 13 11 34 33 H 1.08999 * 109.49228 * 185.41193 * 15 14 13 35 34 H 1.09000 * 109.49658 * 65.32033 * 15 14 13 36 35 H 1.08993 * 109.46316 * 301.35002 * 16 15 14 37 36 H 1.08998 * 109.45900 * 181.38607 * 16 15 14 38 37 H 1.08998 * 109.50047 * 58.62014 * 17 16 15 39 38 H 0.96696 * 113.99803 * 179.97438 * 19 18 17 40 39 H 0.96702 * 113.99783 * 179.97438 * 20 18 17 41 40 H 1.08998 * 109.59021 * 6.62628 * 21 13 11 42 41 H 1.09007 * 109.58517 * 246.19600 * 21 13 11 43 42 H 1.08007 * 120.07250 * 179.72785 * 22 10 9 44 43 H 1.07994 * 119.93048 * 180.23302 * 23 22 10 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 2.0401 1.4424 0.0000 4 6 2.0324 -0.7104 -1.2304 5 8 1.3735 -0.6931 -2.2561 6 8 3.0977 -1.3027 -1.2002 7 6 2.0323 -0.7104 1.2305 8 6 3.3932 -0.8356 1.4462 9 6 3.8597 -1.4852 2.5704 10 6 2.9554 -2.0163 3.4913 11 6 3.4480 -2.7142 4.6980 12 8 4.3982 -3.4682 4.6184 13 7 2.8438 -2.5145 5.8860 14 6 1.7780 -1.5127 6.0247 15 6 2.1379 -0.5658 7.1739 16 6 2.4003 -1.3838 8.4405 17 6 3.5816 -2.3277 8.2044 18 8 4.4170 -4.4506 9.4317 19 8 3.5881 -2.5706 10.7835 20 6 3.2382 -3.2947 7.0669 21 6 1.5837 -1.8905 3.2654 22 6 1.1305 -1.2344 2.1397 23 1 -0.3633 0.5139 0.8899 24 1 -0.3633 0.5139 -0.8900 25 1 -0.3633 -1.0276 0.0005 26 1 3.1301 1.4425 0.0005 27 1 1.6768 1.9563 -0.8900 28 1 1.6768 1.9564 0.8899 29 1 4.0919 -0.4238 0.7330 30 1 4.9223 -1.5826 2.7374 31 1 1.6871 -0.9453 5.0985 32 1 0.8336 -2.0117 6.2417 33 1 1.3115 0.1227 7.3502 34 1 3.0331 -0.0013 6.9133 35 1 1.5130 -1.9671 8.6864 36 1 2.6325 -0.7108 9.2658 37 1 4.4634 -1.7466 7.9348 38 1 4.5608 -4.8721 10.2900 39 1 3.7994 -3.1470 11.5307 40 1 4.1107 -3.9029 6.8284 41 1 2.4133 -3.9388 7.3714 42 1 0.8787 -2.3031 3.9720 43 1 0.0695 -1.1331 1.9655 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009850838.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 22:40:54 Heat of formation + Delta-G solvation = -96.651279 kcal Electronic energy + Delta-G solvation = -27838.081466 eV Core-core repulsion = 23694.782830 eV Total energy + Delta-G solvation = -4143.298637 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 307.165 amu Computer time = -0.03 seconds Orbital eigenvalues (eV) -42.03080 -40.84375 -39.21198 -38.67982 -35.81076 -34.94144 -34.35694 -32.91163 -32.63796 -32.25362 -31.91576 -30.73630 -28.18931 -27.19260 -25.09646 -24.31523 -23.56729 -22.98540 -21.97134 -20.61967 -19.42279 -18.69878 -17.76441 -17.19600 -16.74948 -16.49018 -16.10012 -15.85750 -15.82285 -15.50761 -15.46463 -15.30457 -15.22955 -14.89927 -14.63896 -14.52250 -14.39858 -14.33964 -13.74045 -13.57185 -13.28311 -13.22023 -13.16291 -12.76248 -12.51367 -12.47546 -12.27233 -12.15692 -11.83712 -11.62979 -11.27330 -10.99784 -10.90704 -10.33532 -10.28908 -10.19657 -9.96159 -9.93010 -9.71871 -9.19565 -6.35751 -2.32722 -0.10370 0.45649 1.37148 1.47631 2.56521 2.71879 2.78271 3.06726 3.12742 3.24174 3.57432 3.61401 3.79809 3.87265 3.98287 4.03726 4.10408 4.15413 4.32586 4.35621 4.37874 4.47262 4.52797 4.53720 4.58115 4.77346 4.78151 4.82801 4.84093 4.91622 4.94020 5.04635 5.05685 5.07477 5.13794 5.17318 5.29153 5.40990 5.48901 5.84432 5.84718 5.94949 6.59893 6.70527 6.78810 8.09030 8.40552 Molecular weight = 307.16amu Principal moments of inertia in cm(-1) A = 0.028547 B = 0.003318 C = 0.003133 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 980.598880 B = 8435.746120 C = 8935.426779 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.113 4.113 2 C -0.105 4.105 3 C -0.113 4.113 4 C 0.480 3.520 5 O -0.738 6.738 6 O -0.727 6.727 7 C -0.032 4.032 8 C -0.104 4.104 9 C -0.075 4.075 10 C -0.150 4.150 11 C 0.579 3.421 12 O -0.561 6.561 13 N -0.586 5.586 14 C 0.061 3.939 15 C -0.097 4.097 16 C -0.161 4.161 17 C 0.395 3.605 18 O -0.778 6.778 19 O -0.757 6.757 20 C 0.070 3.930 21 C -0.072 4.072 22 C -0.128 4.128 23 H 0.098 0.902 24 H 0.042 0.958 25 H 0.042 0.958 26 H 0.040 0.960 27 H 0.045 0.955 28 H 0.095 0.905 29 H 0.101 0.899 30 H 0.124 0.876 31 H 0.129 0.871 32 H 0.124 0.876 33 H 0.163 0.837 34 H 0.095 0.905 35 H 0.121 0.879 36 H 0.120 0.880 37 H 0.169 0.831 38 H 0.324 0.676 39 H 0.326 0.674 40 H 0.100 0.900 41 H 0.122 0.878 42 H 0.176 0.824 43 H 0.158 0.842 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.872 7.521 21.960 24.510 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 -0.170 4.170 2 C -0.107 4.107 3 C -0.170 4.170 4 C 0.319 3.681 5 O -0.657 6.657 6 O -0.645 6.645 7 C -0.032 4.032 8 C -0.122 4.122 9 C -0.094 4.094 10 C -0.153 4.153 11 C 0.370 3.630 12 O -0.439 6.439 13 N -0.321 5.321 14 C -0.059 4.059 15 C -0.134 4.134 16 C -0.198 4.198 17 C 0.369 3.631 18 O -0.609 6.609 19 O -0.588 6.588 20 C -0.052 4.052 21 C -0.090 4.090 22 C -0.145 4.145 23 H 0.116 0.884 24 H 0.062 0.938 25 H 0.061 0.939 26 H 0.059 0.941 27 H 0.065 0.935 28 H 0.113 0.887 29 H 0.119 0.881 30 H 0.142 0.858 31 H 0.147 0.853 32 H 0.142 0.858 33 H 0.181 0.819 34 H 0.113 0.887 35 H 0.140 0.860 36 H 0.139 0.861 37 H 0.186 0.814 38 H 0.158 0.842 39 H 0.160 0.840 40 H 0.119 0.881 41 H 0.139 0.861 42 H 0.193 0.807 43 H 0.175 0.825 Dipole moment (debyes) X Y Z Total from point charges -7.526 7.730 20.237 22.934 hybrid contribution 1.223 -1.419 0.900 2.078 sum -6.303 6.312 21.137 22.942 Atomic orbital electron populations 1.21607 0.91846 1.01310 1.02268 1.20623 0.98399 0.97530 0.94148 1.21556 1.00103 0.92800 1.02569 1.19066 0.83242 0.78854 0.86978 1.90576 1.65242 1.71949 1.37919 1.90586 1.30717 1.54306 1.88851 1.20047 0.93820 0.95674 0.93703 1.20928 0.95980 0.99670 0.95671 1.21073 0.99662 0.96040 0.92657 1.19480 0.95141 1.04879 0.95766 1.18607 0.80963 0.80211 0.83198 1.90843 1.28886 1.38463 1.85705 1.48231 1.37963 1.41084 1.04842 1.23097 0.90312 0.89915 1.02549 1.22521 1.06972 0.97027 0.86906 1.23087 0.96792 0.97795 1.02101 1.32936 1.03536 0.78130 0.48486 1.93434 1.91704 1.50273 1.25537 1.93417 1.90016 1.42860 1.32536 1.22079 1.06132 0.94646 0.82304 1.21561 0.93241 0.96472 0.97755 1.21402 1.00848 0.98660 0.93639 0.88382 0.93835 0.93860 0.94113 0.93545 0.88669 0.88054 0.85836 0.85343 0.85819 0.81906 0.88661 0.86035 0.86139 0.81353 0.84196 0.83996 0.88129 0.86055 0.80701 0.82466 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.11 -4.05 6.73 71.98 0.48 -3.56 16 2 C -0.10 -4.56 0.82 -53.68 -0.04 -4.60 16 3 C -0.11 -4.16 8.27 71.98 0.60 -3.57 16 4 C 0.48 29.96 6.80 71.24 0.48 30.44 16 5 O -0.74 -51.63 17.07 19.04 0.33 -51.30 16 6 O -0.73 -50.12 15.44 19.04 0.29 -49.82 16 7 C -0.03 -1.19 4.67 -19.81 -0.09 -1.28 16 8 C -0.10 -4.05 7.91 22.23 0.18 -3.87 16 9 C -0.08 -2.41 9.65 22.52 0.22 -2.20 16 10 C -0.15 -3.70 5.09 -20.09 -0.10 -3.81 16 11 C 0.58 13.31 7.31 86.79 0.63 13.95 16 12 O -0.56 -18.54 16.36 -3.90 -0.06 -18.61 16 13 N -0.59 -7.16 2.97 -822.30 -2.44 -9.61 16 14 C 0.06 0.12 4.92 86.36 0.43 0.55 16 15 C -0.10 0.25 6.08 30.67 0.19 0.43 16 16 C -0.16 -0.56 5.10 30.62 0.16 -0.40 16 17 C 0.39 4.86 6.08 30.67 0.19 5.04 16 18 O -0.78 -27.42 17.05 -127.47 -2.17 -29.59 16 19 O -0.76 -23.36 16.89 -127.47 -2.15 -25.51 16 20 C 0.07 1.02 5.56 86.36 0.48 1.50 16 21 C -0.07 -1.41 7.40 22.53 0.17 -1.25 16 22 C -0.13 -3.32 8.96 22.23 0.20 -3.12 16 23 H 0.10 2.36 7.50 -2.39 -0.02 2.34 16 24 H 0.04 1.71 7.85 -2.39 -0.02 1.69 16 25 H 0.04 1.57 7.50 -2.39 -0.02 1.55 16 26 H 0.04 1.56 7.38 -2.39 -0.02 1.55 16 27 H 0.05 1.77 8.14 -2.39 -0.02 1.75 16 28 H 0.09 2.54 8.14 -2.39 -0.02 2.52 16 29 H 0.10 4.58 6.75 -2.91 -0.02 4.56 16 30 H 0.12 3.86 8.06 -2.91 -0.02 3.84 16 31 H 0.13 0.39 4.80 -2.39 -0.01 0.38 16 32 H 0.12 -0.40 8.13 -2.39 -0.02 -0.42 16 33 H 0.16 -1.41 8.14 -2.39 -0.02 -1.43 16 34 H 0.09 -0.24 8.14 -2.39 -0.02 -0.26 16 35 H 0.12 0.31 8.14 -2.39 -0.02 0.29 16 36 H 0.12 0.59 7.88 -2.39 -0.02 0.57 16 37 H 0.17 1.31 8.14 -2.39 -0.02 1.29 16 38 H 0.32 10.42 8.90 -74.06 -0.66 9.76 16 39 H 0.33 9.44 8.90 -74.06 -0.66 8.78 16 40 H 0.10 2.30 6.97 -2.39 -0.02 2.29 16 41 H 0.12 1.55 8.14 -2.38 -0.02 1.53 16 42 H 0.18 1.67 6.70 -2.91 -0.02 1.65 16 43 H 0.16 3.26 5.87 -2.91 -0.02 3.24 16 Total: -1.00 -108.99 347.30 -3.73 -112.72 By element: Atomic # 1 Polarization: 49.14 SS G_CDS: -1.67 Total: 47.46 kcal Atomic # 6 Polarization: 20.11 SS G_CDS: 4.15 Total: 24.26 kcal Atomic # 7 Polarization: -7.16 SS G_CDS: -2.44 Total: -9.61 kcal Atomic # 8 Polarization: -171.07 SS G_CDS: -3.77 Total: -174.84 kcal Total: -108.99 -3.73 -112.72 kcal The number of atoms in the molecule is 43 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. REAL300009850838.mol2 44 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 16.069 kcal (2) G-P(sol) polarization free energy of solvation -108.986 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -92.916 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.735 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -112.720 kcal (6) G-S(sol) free energy of system = (1) + (5) -96.651 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = -0.03 seconds