Wall clock time and date at job start Mon Jan 13 2020 21:52:32 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 O 1.42899 * 1 3 3 C 1.42898 * 114.00159 * 2 1 4 4 C 1.52999 * 109.47087 * 59.99933 * 3 2 1 5 5 C 1.50702 * 109.47106 * 299.99764 * 3 2 1 6 6 O 1.21926 * 119.99399 * 0.02562 * 5 3 2 7 7 O 1.21922 * 120.00228 * 179.97438 * 5 3 2 8 8 C 1.50699 * 109.47025 * 180.02562 * 3 2 1 9 9 O 1.21280 * 120.00358 * 359.97438 * 8 3 2 10 10 N 1.34780 * 119.99812 * 179.97438 * 8 3 2 11 11 C 1.39667 * 120.00216 * 185.28896 * 10 8 3 12 12 C 1.37843 * 119.65301 * 213.71250 * 11 10 8 13 13 C 1.40288 * 119.56712 * 180.02562 * 12 11 10 14 14 C 1.40764 * 120.97251 * 180.02562 * 13 12 11 15 15 C 1.35716 * 119.99591 * 179.97438 * 14 13 12 16 16 C 1.40471 * 120.84651 * 359.97438 * 15 14 13 17 Xx 1.57002 * 119.72119 * 180.02562 * 16 15 14 18 17 O 1.41995 * 119.99976 * 179.97438 * 17 16 15 19 18 O 1.42003 * 119.99936 * 359.97438 * 17 16 15 20 19 C 1.38437 * 120.55922 * 359.97438 * 16 15 14 21 20 C 1.40166 * 119.50056 * 0.02775 * 20 16 15 22 21 C 1.40762 * 120.99077 * 180.22250 * 21 20 16 23 22 C 1.35860 * 119.90635 * 180.24188 * 22 21 20 24 23 H 1.09003 * 109.47455 * 300.00310 * 1 2 3 25 24 H 1.08993 * 109.46966 * 59.99947 * 1 2 3 26 25 H 1.08999 * 109.47200 * 180.02562 * 1 2 3 27 26 H 1.09000 * 109.46661 * 180.02562 * 4 3 2 28 27 H 1.09001 * 109.47334 * 299.99719 * 4 3 2 29 28 H 1.08991 * 109.47268 * 60.00174 * 4 3 2 30 29 H 0.97001 * 119.99666 * 5.29318 * 10 8 3 31 30 H 1.07998 * 120.21412 * 359.97438 * 12 11 10 32 31 H 1.08001 * 119.99940 * 359.96400 * 14 13 12 33 32 H 1.08005 * 119.57935 * 179.97438 * 15 14 13 34 33 H 0.96698 * 114.00229 * 179.97438 * 18 17 16 35 34 H 0.96701 * 113.99909 * 180.02562 * 19 17 16 36 35 H 1.08000 * 120.24666 * 179.97438 * 20 16 15 37 36 H 1.08000 * 120.04818 * 0.02562 * 22 21 20 38 37 H 1.08004 * 119.55815 * 179.77691 * 23 22 21 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 2.0102 1.3054 0.0000 4 6 1.5588 2.0647 1.2492 5 6 1.5656 2.0533 -1.2305 6 8 0.8197 1.5180 -2.0328 7 8 1.9511 3.1938 -1.4233 8 6 3.5125 1.1864 -0.0006 9 8 4.0341 0.0915 -0.0006 10 7 4.2765 2.2967 -0.0013 11 6 5.6645 2.1894 -0.1133 12 6 6.4735 3.0945 0.5396 13 6 7.8674 2.9854 0.4253 14 6 8.7212 3.8932 1.0798 15 6 10.0670 3.7688 0.9560 16 6 10.6269 2.7406 0.1798 17 8 12.7597 1.5835 -0.7273 18 8 13.0264 3.5501 0.7254 19 6 9.8144 1.8312 -0.4754 20 6 8.4218 1.9420 -0.3607 21 6 7.5664 1.0318 -1.0097 22 6 6.2197 1.1628 -0.8875 23 1 -0.3634 0.5139 0.8900 24 1 -0.3633 0.5138 -0.8899 25 1 -0.3633 -1.0277 0.0005 26 1 2.0018 3.0606 1.2489 27 1 0.4722 2.1509 1.2492 28 1 1.8804 1.5238 2.1392 29 1 3.8623 3.1704 0.0762 30 1 6.0370 3.8831 1.1345 31 1 8.3053 4.6887 1.6803 32 1 10.7158 4.4693 1.4608 33 1 13.7265 1.5912 -0.7442 34 1 13.9714 3.3963 0.5891 35 1 10.2503 1.0429 -1.0712 36 1 7.9800 0.2326 -1.6069 37 1 5.5685 0.4634 -1.3908 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=WATER REAL300009850699.mol2 38 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 21:52:32 Heat of formation + Delta-G solvation = -79.738986 kcal Electronic energy + Delta-G solvation = -26458.340102 eV Core-core repulsion = 22207.253221 eV Total energy + Delta-G solvation = -4251.086881 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 305.117 amu Computer time = 2.54 seconds Orbital eigenvalues (eV) -42.34179 -41.47169 -39.95689 -38.25158 -37.68153 -35.74193 -35.03992 -34.01047 -33.14216 -32.56861 -32.49236 -31.25304 -29.67770 -28.12815 -25.65772 -24.90356 -24.06576 -23.44648 -22.38456 -20.57975 -19.41252 -18.75112 -18.07144 -17.66887 -17.40761 -17.01605 -16.54928 -16.12057 -15.98374 -15.77570 -15.68175 -15.54848 -15.27170 -15.14809 -15.02112 -14.74712 -14.61379 -14.45114 -14.03567 -13.73274 -13.49815 -13.38862 -13.20958 -13.12791 -12.36353 -12.31630 -11.74691 -11.51815 -11.34506 -11.21815 -11.17658 -10.85798 -10.43662 -10.24487 -10.18806 -9.81517 -9.32145 -9.09967 -6.57158 -2.87798 -1.11624 -0.67250 0.47726 1.06840 1.54220 1.62540 2.60520 2.83844 2.87896 3.01096 3.09614 3.26686 3.40355 3.50149 3.63255 3.78133 3.87180 3.98964 4.00903 4.20484 4.31933 4.40885 4.45562 4.53948 4.58225 4.62987 4.72525 4.73310 4.81756 4.93555 4.99381 5.06934 5.08545 5.12319 5.18419 5.58523 5.99090 6.23320 6.42943 6.61326 6.85758 7.77884 8.10509 Molecular weight = 305.12amu Principal moments of inertia in cm(-1) A = 0.032165 B = 0.003154 C = 0.003058 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 870.306958 B = 8876.014970 C = 9154.837787 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.015 3.985 2 O -0.379 6.379 3 C 0.024 3.976 4 C -0.151 4.151 5 C 0.474 3.526 6 O -0.704 6.704 7 O -0.695 6.695 8 C 0.546 3.454 9 O -0.537 6.537 10 N -0.650 5.650 11 C 0.167 3.833 12 C -0.116 4.116 13 C -0.029 4.029 14 C -0.010 4.010 15 C -0.113 4.113 16 C 0.322 3.678 17 O -0.754 6.754 18 O -0.730 6.730 19 C -0.072 4.072 20 C -0.036 4.036 21 C -0.065 4.065 22 C -0.121 4.121 23 H 0.056 0.944 24 H 0.050 0.950 25 H 0.101 0.899 26 H 0.090 0.910 27 H 0.072 0.928 28 H 0.086 0.914 29 H 0.430 0.570 30 H 0.188 0.812 31 H 0.228 0.772 32 H 0.187 0.813 33 H 0.331 0.669 34 H 0.334 0.666 35 H 0.179 0.821 36 H 0.164 0.836 37 H 0.117 0.883 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.814 5.064 10.589 14.100 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 -0.080 4.080 2 O -0.298 6.298 3 C -0.021 4.021 4 C -0.209 4.209 5 C 0.310 3.690 6 O -0.620 6.620 7 O -0.611 6.611 8 C 0.334 3.666 9 O -0.413 6.413 10 N -0.297 5.297 11 C 0.071 3.929 12 C -0.137 4.137 13 C -0.030 4.030 14 C -0.027 4.027 15 C -0.130 4.130 16 C 0.316 3.684 17 O -0.585 6.585 18 O -0.562 6.562 19 C -0.090 4.090 20 C -0.036 4.036 21 C -0.083 4.083 22 C -0.140 4.140 23 H 0.074 0.926 24 H 0.068 0.932 25 H 0.120 0.880 26 H 0.109 0.891 27 H 0.091 0.909 28 H 0.105 0.895 29 H 0.271 0.729 30 H 0.205 0.795 31 H 0.244 0.756 32 H 0.204 0.796 33 H 0.166 0.834 34 H 0.169 0.831 35 H 0.196 0.804 36 H 0.181 0.819 37 H 0.135 0.865 Dipole moment (debyes) X Y Z Total from point charges 6.502 4.422 10.351 12.999 hybrid contribution 1.879 -0.335 -0.692 2.030 sum 8.381 4.087 9.659 13.425 Atomic orbital electron populations 1.23137 0.79680 1.03652 1.01550 1.87779 1.21735 1.24906 1.95344 1.22664 0.91145 0.87086 1.01232 1.22131 1.03263 1.00994 0.94476 1.18998 0.80328 0.85165 0.84506 1.90598 1.46277 1.74370 1.50802 1.90602 1.66343 1.23339 1.80832 1.20025 0.88316 0.84038 0.74267 1.90621 1.74742 1.27550 1.48391 1.43399 1.04615 1.10584 1.71070 1.18244 0.82752 0.96850 0.95036 1.21155 0.90357 1.01717 1.00463 1.18283 0.94105 0.94416 0.96151 1.21514 0.85240 0.98689 0.97230 1.21386 0.94009 0.97898 0.99740 1.28604 0.33052 1.01005 1.05772 1.93463 1.22665 1.62803 1.79574 1.93453 1.24242 1.60438 1.78066 1.21735 0.88354 0.99748 0.99139 1.17570 0.86517 0.98201 1.01356 1.20980 0.91041 0.98249 0.98052 1.21039 0.96123 0.98685 0.98177 0.92574 0.93154 0.88022 0.89094 0.90938 0.89523 0.72851 0.79512 0.75597 0.79574 0.83417 0.83130 0.80389 0.81853 0.86484 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 0.62 10.15 113.37 1.15 1.77 16 2 O -0.38 -18.03 9.71 -120.79 -1.17 -19.20 16 3 C 0.02 1.10 0.91 -12.29 -0.01 1.09 16 4 C -0.15 -5.12 8.06 71.98 0.58 -4.54 16 5 C 0.47 27.08 6.46 71.24 0.46 27.54 16 6 O -0.70 -45.80 14.79 25.16 0.37 -45.43 16 7 O -0.69 -40.41 16.46 19.05 0.31 -40.10 16 8 C 0.55 22.90 6.27 87.66 0.55 23.45 16 9 O -0.54 -24.53 14.17 16.01 0.23 -24.30 16 10 N -0.65 -21.20 4.91 -303.57 -1.49 -22.69 16 11 C 0.17 4.37 6.26 38.24 0.24 4.61 16 12 C -0.12 -1.81 9.69 22.67 0.22 -1.59 16 13 C -0.03 -0.39 5.74 -21.25 -0.12 -0.51 16 14 C -0.01 -0.07 9.73 22.30 0.22 0.15 16 15 C -0.11 -1.43 9.65 22.23 0.21 -1.21 16 16 C 0.32 6.88 9.78 22.86 0.22 7.10 16 17 O -0.75 -28.59 17.19 -127.47 -2.19 -30.79 16 18 O -0.73 -26.01 17.20 -127.47 -2.19 -28.20 16 19 C -0.07 -1.35 9.49 22.79 0.22 -1.13 16 20 C -0.04 -0.62 5.74 -21.28 -0.12 -0.74 16 21 C -0.06 -1.34 9.74 22.33 0.22 -1.12 16 22 C -0.12 -3.38 8.55 22.16 0.19 -3.20 16 23 H 0.06 1.88 6.42 -2.39 -0.02 1.86 16 24 H 0.05 2.41 5.41 -2.39 -0.01 2.40 16 25 H 0.10 3.40 8.14 -2.39 -0.02 3.39 16 26 H 0.09 2.71 7.40 -2.39 -0.02 2.69 16 27 H 0.07 2.39 6.54 -2.39 -0.02 2.38 16 28 H 0.09 2.46 8.14 -2.39 -0.02 2.44 16 29 H 0.43 13.01 7.07 -92.71 -0.66 12.36 16 30 H 0.19 1.40 8.06 -2.91 -0.02 1.38 16 31 H 0.23 -0.68 8.06 -2.91 -0.02 -0.70 16 32 H 0.19 2.11 7.73 -2.91 -0.02 2.08 16 33 H 0.33 11.00 8.90 -74.06 -0.66 10.34 16 34 H 0.33 10.44 8.90 -74.06 -0.66 9.78 16 35 H 0.18 3.40 7.73 -2.91 -0.02 3.38 16 36 H 0.16 2.63 8.06 -2.91 -0.02 2.60 16 37 H 0.12 4.11 6.39 -2.91 -0.02 4.09 16 Total: -1.00 -94.45 323.60 -4.12 -98.58 By element: Atomic # 1 Polarization: 62.67 SS G_CDS: -2.21 Total: 60.46 kcal Atomic # 6 Polarization: 47.44 SS G_CDS: 4.22 Total: 51.66 kcal Atomic # 7 Polarization: -21.20 SS G_CDS: -1.49 Total: -22.69 kcal Atomic # 8 Polarization: -183.37 SS G_CDS: -4.65 Total: -188.01 kcal Total: -94.45 -4.12 -98.58 kcal The number of atoms in the molecule is 37 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. REAL300009850699.mol2 38 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 18.837 kcal (2) G-P(sol) polarization free energy of solvation -94.452 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -75.615 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.124 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -98.576 kcal (6) G-S(sol) free energy of system = (1) + (5) -79.739 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.54 seconds