Wall clock time and date at job start Mon Jan 13 2020 17:53:22 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 O 2 2 C 1.21536 * 1 3 3 N 1.34778 * 120.00105 * 2 1 4 4 C 1.39747 * 119.99951 * 354.71053 * 3 2 1 5 5 C 1.38988 * 119.95293 * 326.38800 * 4 3 2 6 6 C 1.37873 * 120.03898 * 179.76042 * 5 4 3 7 7 C 1.39356 * 119.95838 * 0.51449 * 6 5 4 8 8 C 1.48442 * 120.04708 * 179.76297 * 7 6 5 9 9 N 1.32870 * 126.66233 * 179.66652 * 8 7 6 10 10 N 1.28929 * 107.54752 * 179.83635 * 9 8 7 11 11 N 1.28735 * 109.10966 * 0.43448 * 10 9 8 12 12 N 1.28931 * 109.11693 * 359.72451 * 11 10 9 13 13 C 1.39354 * 119.91148 * 359.74260 * 7 6 5 14 14 C 1.37876 * 119.95774 * 359.97438 * 13 7 6 15 15 C 1.48049 * 120.00171 * 180.27139 * 2 1 3 16 16 C 1.39548 * 120.02727 * 179.72062 * 15 2 1 17 17 C 1.37867 * 119.97802 * 179.79174 * 16 15 2 18 18 C 1.39350 * 120.02042 * 0.46450 * 17 16 15 19 Xx 1.57002 * 119.97241 * 179.76682 * 18 17 16 20 19 O 1.41996 * 119.99882 * 180.02562 * 19 18 17 21 20 O 1.41999 * 120.00232 * 0.02619 * 19 18 17 22 21 C 1.39339 * 120.04823 * 359.78977 * 18 17 16 23 22 C 1.37863 * 120.02889 * 359.97438 * 22 18 17 24 23 H 0.96998 * 120.00098 * 174.71926 * 3 2 1 25 24 H 1.08002 * 119.98308 * 0.02562 * 5 4 3 26 25 H 1.08007 * 120.02525 * 180.27965 * 6 5 4 27 26 H 1.07998 * 120.02497 * 179.97438 * 13 7 6 28 27 H 1.07993 * 119.98077 * 180.02562 * 14 13 7 29 28 H 1.08001 * 120.01416 * 0.03079 * 16 15 2 30 29 H 1.07994 * 119.98882 * 180.21671 * 17 16 15 31 30 H 0.96701 * 114.00360 * 179.97438 * 20 19 18 32 31 H 0.96695 * 114.00103 * 180.02562 * 21 19 18 33 32 H 1.08007 * 119.98727 * 179.97438 * 22 18 17 34 33 H 1.08002 * 120.01566 * 179.97438 * 23 22 18 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 1.2154 0.0000 0.0000 3 7 1.8893 1.1672 0.0000 4 6 1.1950 2.3749 -0.1116 5 6 0.0368 2.4413 -0.8770 6 6 -0.6523 3.6307 -0.9843 7 6 -0.1809 4.7692 -0.3334 8 6 -0.9184 6.0520 -0.4519 9 7 -0.5931 7.2093 0.1141 10 7 -1.4814 8.0761 -0.2352 11 7 -2.3541 7.5046 -0.9896 12 7 -2.0350 6.2645 -1.1398 13 6 0.9835 4.7017 0.4292 14 6 1.6666 3.5091 0.5388 15 6 1.9556 -1.2821 -0.0061 16 6 3.3511 -1.2827 -0.0120 17 6 4.0395 -2.4772 -0.0133 18 6 3.3422 -3.6837 -0.0185 19 8 3.4172 -6.2731 -0.0314 20 8 5.5472 -5.0434 -0.0260 21 6 1.9488 -3.6843 -0.0180 22 6 1.2584 -2.4910 -0.0118 23 1 2.8562 1.1690 0.0773 24 1 -0.3261 1.5598 -1.3846 25 1 -1.5548 3.6810 -1.5755 26 1 1.3507 5.5830 0.9340 27 1 2.5688 3.4563 1.1300 28 1 3.8918 -0.3478 -0.0116 29 1 5.1194 -2.4779 -0.0143 30 1 3.9856 -7.0554 -0.0359 31 1 5.9405 -5.9267 -0.0309 32 1 1.4093 -4.6199 -0.0224 33 1 0.1784 -2.4916 -0.0118 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300019664113.mol2 34 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 17:53:22 Heat of formation + Delta-G solvation = 150.567173 kcal Electronic energy + Delta-G solvation = -23167.522078 eV Core-core repulsion = 19236.086533 eV Total energy + Delta-G solvation = -3931.435546 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 297.100 amu Computer time = 0.76 seconds Orbital eigenvalues (eV) -43.37513 -42.08552 -40.52075 -39.22956 -36.23025 -33.36616 -33.15896 -33.06684 -32.80803 -32.56715 -32.11814 -31.87045 -29.50211 -25.64949 -24.36991 -24.20552 -23.76855 -22.58362 -21.92484 -21.35653 -19.69291 -18.48878 -17.60549 -16.91222 -16.55557 -16.46481 -16.34555 -16.26942 -15.79353 -15.46230 -15.31068 -15.26880 -14.98177 -14.79134 -14.51056 -14.34559 -14.21431 -13.82967 -13.25144 -12.80777 -12.72262 -12.20220 -11.73640 -11.40448 -11.35510 -11.24805 -11.24573 -10.91469 -10.81042 -10.80417 -10.80135 -10.35143 -10.22027 -9.89130 -8.79597 -6.59876 -2.98937 -1.11619 -0.42836 0.06414 0.48254 1.25176 1.66740 2.04568 2.06355 2.27432 2.75350 3.04326 3.08174 3.10609 3.37474 3.43747 3.50506 3.93779 4.06812 4.15017 4.27499 4.36529 4.45267 4.48215 4.51459 4.56101 4.75102 4.89572 4.95085 5.07641 5.18772 5.26438 5.34819 5.51739 5.82940 5.85501 6.00741 6.16982 6.26437 6.38614 6.56901 6.91073 8.89984 Molecular weight = 297.10amu Principal moments of inertia in cm(-1) A = 0.050178 B = 0.002510 C = 0.002414 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 557.885057 B =11150.835052 C =11593.841160 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.536 6.536 2 C 0.564 3.436 3 N -0.640 5.640 4 C 0.144 3.856 5 C -0.116 4.116 6 C -0.092 4.092 7 C -0.014 4.014 8 C 0.091 3.909 9 N -0.389 5.389 10 N -0.213 5.213 11 N -0.215 5.215 12 N -0.395 5.395 13 C -0.086 4.086 14 C -0.115 4.115 15 C -0.113 4.113 16 C -0.006 4.006 17 C -0.100 4.100 18 C 0.346 3.654 19 O -0.741 6.741 20 O -0.729 6.729 21 C -0.107 4.107 22 C 0.002 3.998 23 H 0.434 0.566 24 H 0.142 0.858 25 H 0.113 0.887 26 H 0.127 0.873 27 H 0.178 0.822 28 H 0.220 0.780 29 H 0.196 0.804 30 H 0.335 0.665 31 H 0.337 0.663 32 H 0.184 0.816 33 H 0.194 0.806 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.362 -22.166 2.432 27.079 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 -0.412 6.412 2 C 0.352 3.648 3 N -0.288 5.288 4 C 0.049 3.951 5 C -0.136 4.136 6 C -0.113 4.113 7 C -0.018 4.018 8 C -0.189 4.189 9 N -0.254 5.254 10 N -0.205 5.205 11 N -0.206 5.206 12 N -0.260 5.260 13 C -0.107 4.107 14 C -0.135 4.135 15 C -0.116 4.116 16 C -0.023 4.023 17 C -0.117 4.117 18 C 0.340 3.660 19 O -0.572 6.572 20 O -0.561 6.561 21 C -0.124 4.124 22 C -0.016 4.016 23 H 0.276 0.724 24 H 0.159 0.841 25 H 0.131 0.869 26 H 0.145 0.855 27 H 0.195 0.805 28 H 0.237 0.763 29 H 0.213 0.787 30 H 0.170 0.830 31 H 0.172 0.828 32 H 0.201 0.799 33 H 0.211 0.789 Dipole moment (debyes) X Y Z Total from point charges 13.171 -19.852 2.334 23.938 hybrid contribution 1.411 -2.463 -0.075 2.840 sum 14.582 -22.315 2.258 26.753 Atomic orbital electron populations 1.90914 1.14724 1.87216 1.48357 1.18183 0.86869 0.83555 0.76196 1.43039 1.11740 1.02537 1.71464 1.17519 0.94298 0.86056 0.97177 1.20972 0.96086 0.97044 0.99489 1.20972 0.99833 0.91593 0.98891 1.17811 0.95430 0.88125 1.00432 1.24666 0.96344 0.96045 1.01823 1.74768 1.25016 0.99726 1.25848 1.77851 1.01734 1.26284 1.14583 1.77865 1.23980 1.00816 1.17948 1.74797 1.15180 1.11092 1.24889 1.21061 0.93186 0.99175 0.97322 1.21021 1.02378 0.89937 1.00177 1.20237 0.94494 0.93229 1.03680 1.21827 0.91124 0.95800 0.93591 1.21875 1.06096 0.83869 0.99844 1.28985 0.80270 0.49440 1.07347 1.93427 1.33583 1.30214 1.99984 1.93405 1.37540 1.25174 1.99984 1.21730 0.88350 1.01753 1.00579 1.21477 1.02179 0.85149 0.92785 0.72392 0.84068 0.86892 0.85482 0.80464 0.76345 0.78736 0.83008 0.82814 0.79860 0.78883 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 O -0.54 -10.90 14.03 -3.83 -0.05 -10.96 16 2 C 0.56 6.04 7.51 86.85 0.65 6.69 16 3 N -0.64 -5.54 5.28 -305.84 -1.61 -7.15 16 4 C 0.14 2.86 6.27 38.24 0.24 3.10 16 5 C -0.12 -3.18 8.64 22.36 0.19 -2.99 16 6 C -0.09 -3.41 9.69 22.45 0.22 -3.19 16 7 C -0.01 -0.60 5.88 -20.02 -0.12 -0.72 16 8 C 0.09 5.07 7.93 137.41 1.09 6.16 16 9 N -0.39 -23.21 12.15 -52.24 -0.63 -23.84 16 10 N -0.21 -13.53 13.45 37.02 0.50 -13.04 16 11 N -0.21 -13.74 13.45 37.02 0.50 -13.24 16 12 N -0.40 -24.05 12.15 -52.24 -0.63 -24.69 16 13 C -0.09 -2.84 9.69 22.45 0.22 -2.63 16 14 C -0.12 -2.38 9.95 22.36 0.22 -2.16 16 15 C -0.11 -0.37 5.88 -20.04 -0.12 -0.49 16 16 C -0.01 0.01 9.53 22.50 0.21 0.23 16 17 C -0.10 -0.32 9.74 22.45 0.22 -0.10 16 18 C 0.35 4.01 9.79 22.80 0.22 4.23 16 19 O -0.74 -22.46 17.23 -127.47 -2.20 -24.66 16 20 O -0.73 -20.97 17.23 -127.47 -2.20 -23.16 16 21 C -0.11 -0.76 9.73 22.45 0.22 -0.54 16 22 C 0.00 0.01 9.58 22.50 0.22 0.22 16 23 H 0.43 -0.76 6.86 -92.71 -0.64 -1.40 16 24 H 0.14 3.61 6.42 -2.91 -0.02 3.59 16 25 H 0.11 4.54 7.88 -2.91 -0.02 4.52 16 26 H 0.13 4.34 7.88 -2.91 -0.02 4.32 16 27 H 0.18 1.83 8.06 -2.91 -0.02 1.80 16 28 H 0.22 -2.52 6.41 -2.91 -0.02 -2.54 16 29 H 0.20 0.47 7.75 -2.91 -0.02 0.45 16 30 H 0.33 8.80 8.90 -74.06 -0.66 8.15 16 31 H 0.34 8.45 8.90 -74.06 -0.66 7.79 16 32 H 0.18 1.47 7.76 -2.91 -0.02 1.45 16 33 H 0.19 0.58 7.64 -2.91 -0.02 0.56 16 Total: -1.00 -99.46 309.22 -4.77 -104.23 By element: Atomic # 1 Polarization: 30.82 SS G_CDS: -2.13 Total: 28.69 kcal Atomic # 6 Polarization: 4.13 SS G_CDS: 3.69 Total: 7.82 kcal Atomic # 7 Polarization: -80.07 SS G_CDS: -1.89 Total: -81.96 kcal Atomic # 8 Polarization: -54.33 SS G_CDS: -4.45 Total: -58.78 kcal Total: -99.46 -4.77 -104.23 kcal The number of atoms in the molecule is 33 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. REAL300019664113.mol2 34 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 254.799 kcal (2) G-P(sol) polarization free energy of solvation -99.458 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 155.341 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.774 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -104.231 kcal (6) G-S(sol) free energy of system = (1) + (5) 150.567 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.76 seconds