Wall clock time and date at job start Mon Jan 13 2020 18:43:37 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 1.21283 * 1 3 3 C 1.50699 * 119.99795 * 2 1 4 4 C 1.52998 * 109.47297 * 359.97438 * 3 2 1 5 5 O 1.42663 * 109.50250 * 66.45208 * 4 3 2 6 Xx 1.42104 * 108.79075 * 119.99065 * 5 4 3 7 6 O 1.42005 * 126.47584 * 180.02562 * 6 5 4 8 7 C 1.57020 * 107.04661 * 359.97438 * 6 5 4 9 8 C 1.39048 * 132.98082 * 180.02562 * 8 6 5 10 9 C 1.38105 * 119.71695 * 179.97438 * 9 8 6 11 10 C 1.38357 * 120.05412 * 0.02562 * 10 9 8 12 11 C 1.38414 * 120.37684 * 359.97015 * 11 10 9 13 12 C 1.37928 * 120.07526 * 0.04811 * 12 11 10 14 13 N 1.34775 * 120.00490 * 179.97438 * 2 1 3 15 14 C 1.47018 * 125.65103 * 180.02562 * 14 2 1 16 15 C 1.54325 * 107.40412 * 180.94532 * 15 14 2 17 16 C 1.55552 * 102.75696 * 22.23822 * 16 15 14 18 17 C 1.50705 * 110.96756 * 206.40318 * 17 16 15 19 18 N 1.32108 * 126.53292 * 51.87555 * 18 17 16 20 19 N 1.28944 * 107.63712 * 179.87479 * 19 18 17 21 20 N 1.28789 * 108.89358 * 0.40036 * 20 19 18 22 21 N 1.28937 * 108.89165 * 359.75217 * 21 20 19 23 22 C 1.47430 * 125.64364 * 359.97438 * 14 2 1 24 23 H 1.09003 * 109.47454 * 120.00058 * 3 2 1 25 24 H 1.09003 * 109.47508 * 239.99637 * 3 2 1 26 25 H 1.09001 * 109.50059 * 306.38051 * 4 3 2 27 26 H 0.96705 * 113.99801 * 359.97140 * 7 6 5 28 27 H 1.08004 * 120.14298 * 359.97361 * 9 8 6 29 28 H 1.07998 * 119.97760 * 179.97438 * 10 9 8 30 29 H 1.08000 * 119.81001 * 179.97438 * 11 10 9 31 30 H 1.08006 * 119.96052 * 180.02562 * 12 11 10 32 31 H 1.09002 * 109.88241 * 300.44061 * 15 14 2 33 32 H 1.09000 * 109.88049 * 61.45190 * 15 14 2 34 33 H 1.08993 * 110.72531 * 140.63023 * 16 15 14 35 34 H 1.09000 * 110.72094 * 263.91129 * 16 15 14 36 35 H 1.08994 * 111.06112 * 82.57655 * 17 16 15 37 36 H 1.08997 * 110.36526 * 274.74791 * 23 14 2 38 37 H 1.08995 * 110.36492 * 37.07212 * 23 14 2 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 6 0.9720 2.4680 -0.0006 5 8 0.2537 2.4812 1.2319 6 8 -0.0395 4.1277 3.1393 7 6 1.4526 4.5511 0.9649 8 6 2.0202 5.8150 1.0821 9 6 2.8475 6.2892 0.0832 10 6 3.1088 5.5087 -1.0289 11 6 2.5455 4.2501 -1.1487 12 6 1.7174 3.7663 -0.1575 13 7 1.8868 -1.1671 0.0005 14 6 3.3499 -1.3118 0.0011 15 6 3.6644 -2.8224 -0.0227 16 6 2.3607 -3.4355 -0.6095 17 6 2.1783 -4.8583 -0.1473 18 7 2.2143 -5.2905 1.1005 19 7 2.0123 -6.5639 1.0788 20 7 1.8599 -6.9412 -0.1431 21 7 1.9578 -5.9118 -0.9132 22 6 1.2789 -2.5103 0.0017 23 1 2.5930 1.3629 0.8900 24 1 2.5930 1.3629 -0.8899 25 1 0.2727 2.3484 -0.8281 26 1 -0.6146 3.4710 3.5555 27 1 1.8150 6.4233 1.9506 28 1 3.2903 7.2705 0.1697 29 1 3.7561 5.8836 -1.8080 30 1 2.7543 3.6463 -2.0195 31 1 3.7702 -0.8316 -0.8826 32 1 3.7666 -0.8606 0.9016 33 1 4.5158 -3.0290 -0.6711 34 1 3.8468 -3.1944 0.9855 35 1 2.3556 -3.3768 -1.6979 36 1 1.0458 -2.8203 1.0203 37 1 0.3795 -2.5201 -0.6140 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300020197903.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 18:43:37 Heat of formation + Delta-G solvation = 131.345085 kcal Electronic energy + Delta-G solvation = -25343.701373 eV Core-core repulsion = 21356.809339 eV Total energy + Delta-G solvation = -3986.892035 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 301.131 amu Computer time = 8.33 seconds Orbital eigenvalues (eV) -43.43274 -41.35634 -40.74535 -38.68809 -36.72135 -33.96224 -32.93454 -32.76770 -32.61038 -31.77811 -31.38949 -30.87764 -29.39298 -26.00963 -24.51143 -23.48437 -23.40060 -22.85825 -21.94802 -21.00789 -20.17787 -18.52477 -17.65967 -17.44595 -17.07360 -16.74380 -16.37361 -16.05442 -15.85942 -15.46886 -15.29162 -15.19281 -14.72487 -14.64947 -14.48259 -14.12962 -14.03450 -13.73845 -13.66370 -13.48667 -12.87777 -12.81052 -12.49679 -12.41253 -12.39261 -11.75456 -11.25362 -11.12776 -11.05731 -10.99651 -10.74716 -10.71558 -10.64332 -10.30541 -9.95545 -9.81572 -9.71285 -6.83835 -2.81364 -0.55014 -0.27782 1.57535 1.81834 2.09534 2.10137 2.14568 2.81753 2.86477 3.40363 3.42421 3.48535 3.70178 3.75748 3.76350 3.86161 3.97256 4.08187 4.12233 4.23991 4.25159 4.32409 4.35285 4.53467 4.57323 4.69240 4.75337 4.76399 4.81197 4.95309 5.02418 5.04908 5.08296 5.18829 5.33889 5.44500 5.45132 5.58757 5.88248 6.24640 6.46685 6.49574 7.10267 8.97821 Molecular weight = 301.13amu Principal moments of inertia in cm(-1) A = 0.027833 B = 0.003056 C = 0.002895 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1005.743441 B = 9161.314566 C = 9670.880693 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.591 6.591 2 C 0.521 3.479 3 C -0.138 4.138 4 C 0.112 3.888 5 O -0.464 6.464 6 O -0.786 6.786 7 C 0.261 3.739 8 C -0.119 4.119 9 C -0.045 4.045 10 C -0.067 4.067 11 C -0.058 4.058 12 C -0.076 4.076 13 N -0.616 5.616 14 C 0.107 3.893 15 C -0.113 4.113 16 C 0.016 3.984 17 C 0.076 3.924 18 N -0.399 5.399 19 N -0.221 5.221 20 N -0.219 5.219 21 N -0.408 5.408 22 C 0.127 3.873 23 H 0.108 0.892 24 H 0.159 0.841 25 H 0.106 0.894 26 H 0.323 0.677 27 H 0.177 0.823 28 H 0.217 0.783 29 H 0.215 0.785 30 H 0.210 0.790 31 H 0.122 0.878 32 H 0.089 0.911 33 H 0.111 0.889 34 H 0.060 0.940 35 H 0.108 0.892 36 H 0.038 0.962 37 H 0.057 0.943 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.011 37.382 -11.794 41.974 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 -0.471 6.471 2 C 0.312 3.688 3 C -0.178 4.178 4 C 0.048 3.952 5 O -0.410 6.410 6 O -0.615 6.615 7 C 0.254 3.746 8 C -0.137 4.137 9 C -0.061 4.061 10 C -0.083 4.083 11 C -0.075 4.075 12 C -0.076 4.076 13 N -0.350 5.350 14 C -0.014 4.014 15 C -0.152 4.152 16 C -0.007 4.007 17 C -0.207 4.207 18 N -0.263 5.263 19 N -0.213 5.213 20 N -0.211 5.211 21 N -0.272 5.272 22 C 0.002 3.998 23 H 0.126 0.874 24 H 0.177 0.823 25 H 0.122 0.878 26 H 0.156 0.844 27 H 0.194 0.806 28 H 0.234 0.766 29 H 0.232 0.768 30 H 0.227 0.773 31 H 0.140 0.860 32 H 0.107 0.893 33 H 0.129 0.871 34 H 0.078 0.922 35 H 0.126 0.874 36 H 0.056 0.944 37 H 0.075 0.925 Dipole moment (debyes) X Y Z Total from point charges 14.544 36.891 -11.560 41.305 hybrid contribution -2.016 -1.278 1.614 2.881 sum 12.528 35.613 -9.947 39.041 Atomic orbital electron populations 1.90718 1.16670 1.87729 1.51996 1.21054 0.87401 0.85448 0.74945 1.22317 0.98898 0.88799 1.07766 1.20477 0.93063 0.89291 0.92381 1.95163 1.58611 1.58487 1.28785 1.93363 1.70862 1.43045 1.54180 1.30120 0.83628 0.92404 0.68497 1.22318 0.96365 0.91055 1.03945 1.22078 0.92962 1.02623 0.88471 1.22363 0.96456 0.91066 0.98451 1.21766 0.91860 0.97666 0.96258 1.22323 0.99611 0.94834 0.90866 1.48628 1.09156 1.04373 1.72843 1.22345 0.78072 0.96052 1.04907 1.22735 0.96364 0.94051 1.02014 1.20308 0.96399 0.83682 1.00294 1.25744 1.08671 0.98142 0.88190 1.74541 1.23336 1.04995 1.23407 1.77913 1.21195 1.05460 1.16705 1.77893 1.22177 1.23652 0.97356 1.74566 1.23268 0.97397 1.31922 1.21868 0.96264 0.82293 0.99407 0.87398 0.82321 0.87825 0.84447 0.80559 0.76615 0.76849 0.77285 0.85967 0.89267 0.87092 0.92153 0.87359 0.94358 0.92484 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 146. 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 -0.59 -26.81 15.71 9.26 0.15 -26.67 16 2 C 0.52 17.39 7.74 87.66 0.68 18.07 16 3 C -0.14 -2.77 4.58 29.85 0.14 -2.63 16 4 C 0.11 2.72 3.11 29.79 0.09 2.82 16 5 O -0.46 -19.05 14.02 -122.38 -1.72 -20.76 16 6 O -0.79 -36.52 18.54 -128.58 -2.38 -38.91 16 7 C 0.26 4.62 10.28 22.77 0.23 4.85 16 8 C -0.12 -0.67 10.09 22.43 0.23 -0.44 16 9 C -0.04 0.28 10.04 22.27 0.22 0.50 16 10 C -0.07 0.60 10.04 22.34 0.22 0.82 16 11 C -0.06 0.17 10.03 22.24 0.22 0.39 16 12 C -0.08 -0.86 5.56 -19.69 -0.11 -0.96 16 13 N -0.62 -19.74 3.33 -811.78 -2.70 -22.44 16 14 C 0.11 2.32 6.47 86.73 0.56 2.88 16 15 C -0.11 -3.39 6.44 31.92 0.21 -3.18 16 16 C 0.02 0.63 3.58 -10.00 -0.04 0.59 16 17 C 0.08 4.18 7.02 138.59 0.97 5.16 16 18 N -0.40 -24.33 12.18 -51.29 -0.62 -24.95 16 19 N -0.22 -14.45 13.47 37.02 0.50 -13.95 16 20 N -0.22 -14.30 13.47 37.02 0.50 -13.80 16 21 N -0.41 -24.94 12.43 -51.29 -0.64 -25.58 16 22 C 0.13 5.27 6.36 86.86 0.55 5.82 16 23 H 0.11 2.06 8.14 -2.39 -0.02 2.04 16 24 H 0.16 1.09 8.14 -2.39 -0.02 1.07 16 25 H 0.11 2.64 7.91 -2.39 -0.02 2.63 16 26 H 0.32 14.82 9.30 -74.05 -0.69 14.13 16 27 H 0.18 0.95 8.06 -2.91 -0.02 0.93 16 28 H 0.22 -3.19 8.06 -2.91 -0.02 -3.21 16 29 H 0.21 -3.82 8.06 -2.91 -0.02 -3.85 16 30 H 0.21 -2.10 8.06 -2.91 -0.02 -2.13 16 31 H 0.12 1.41 8.14 -2.39 -0.02 1.39 16 32 H 0.09 1.62 8.14 -2.39 -0.02 1.60 16 33 H 0.11 2.66 8.14 -2.39 -0.02 2.64 16 34 H 0.06 2.16 7.85 -2.39 -0.02 2.14 16 35 H 0.11 3.96 8.14 -2.39 -0.02 3.94 16 36 H 0.04 1.86 8.01 -2.39 -0.02 1.84 16 37 H 0.06 2.52 8.04 -2.39 -0.02 2.50 16 Total: -1.00 -120.99 326.68 -3.71 -124.69 By element: Atomic # 1 Polarization: 28.66 SS G_CDS: -0.98 Total: 27.69 kcal Atomic # 6 Polarization: 30.49 SS G_CDS: 4.19 Total: 34.68 kcal Atomic # 7 Polarization: -97.76 SS G_CDS: -2.97 Total: -100.72 kcal Atomic # 8 Polarization: -82.38 SS G_CDS: -3.95 Total: -86.34 kcal Total: -120.99 -3.71 -124.69 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. REAL300020197903.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 256.039 kcal (2) G-P(sol) polarization free energy of solvation -120.986 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 135.053 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.708 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -124.694 kcal (6) G-S(sol) free energy of system = (1) + (5) 131.345 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.33 seconds