Wall clock time and date at job start Mon Jan 13 2020 18:43:45 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV 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 18:43:45 Heat of formation + Delta-G solvation = 170.257183 kcal Electronic energy + Delta-G solvation = -25342.014018 eV Core-core repulsion = 21356.809339 eV Total energy + Delta-G solvation = -3985.204680 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 = 2.71 seconds Orbital eigenvalues (eV) -41.07881 -40.42543 -39.63028 -37.31598 -35.75847 -32.35519 -32.15915 -31.96555 -31.07935 -30.53394 -30.05900 -29.44455 -27.70490 -24.97400 -23.38521 -22.76629 -21.72149 -21.16668 -20.53775 -19.09596 -18.87940 -17.60313 -16.69130 -16.48798 -15.99439 -15.67265 -15.47771 -14.85531 -14.59426 -14.27823 -14.14815 -13.94132 -13.69676 -13.48739 -13.32094 -13.15714 -13.10918 -12.44138 -12.37464 -11.95435 -11.89629 -11.63967 -11.17756 -10.87928 -10.59795 -10.57905 -10.24629 -10.04250 -9.94248 -9.73568 -9.44761 -8.92070 -8.87048 -8.39866 -8.32887 -8.28635 -7.61501 -5.72680 -2.15541 0.15155 0.21465 2.60334 2.84635 3.14026 3.61801 3.73701 4.01332 4.19466 4.20541 4.22103 4.54055 4.57347 4.67744 4.82658 4.88212 4.92275 4.94542 5.15861 5.21138 5.23990 5.35219 5.40413 5.44322 5.53190 5.64424 5.66769 5.71631 5.82001 5.93798 6.16163 6.22687 6.33792 6.43517 6.48335 6.70168 7.25950 7.52634 7.76125 8.02757 8.09508 8.38462 8.62564 11.38639 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 -0.534 6.534 2 C 0.530 3.470 3 C -0.153 4.153 4 C 0.128 3.872 5 O -0.368 6.368 6 O -0.588 6.588 7 C 0.238 3.762 8 C -0.123 4.123 9 C -0.083 4.083 10 C -0.106 4.106 11 C -0.093 4.093 12 C -0.074 4.074 13 N -0.617 5.617 14 C 0.103 3.897 15 C -0.120 4.120 16 C 0.019 3.981 17 C 0.063 3.937 18 N -0.382 5.382 19 N -0.197 5.197 20 N -0.197 5.197 21 N -0.388 5.388 22 C 0.120 3.880 23 H 0.100 0.900 24 H 0.097 0.903 25 H 0.104 0.896 26 H 0.351 0.649 27 H 0.163 0.837 28 H 0.159 0.841 29 H 0.151 0.849 30 H 0.160 0.840 31 H 0.065 0.935 32 H 0.066 0.934 33 H 0.079 0.921 34 H 0.087 0.913 35 H 0.088 0.912 36 H 0.076 0.924 37 H 0.075 0.925 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.371 31.848 -5.635 33.409 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 -0.410 6.410 2 C 0.318 3.682 3 C -0.193 4.193 4 C 0.064 3.936 5 O -0.307 6.307 6 O -0.420 6.420 7 C 0.221 3.779 8 C -0.141 4.141 9 C -0.101 4.101 10 C -0.123 4.123 11 C -0.111 4.111 12 C -0.075 4.075 13 N -0.352 5.352 14 C -0.020 4.020 15 C -0.159 4.159 16 C -0.004 4.004 17 C -0.220 4.220 18 N -0.247 5.247 19 N -0.188 5.188 20 N -0.189 5.189 21 N -0.252 5.252 22 C -0.003 4.003 23 H 0.118 0.882 24 H 0.116 0.884 25 H 0.120 0.880 26 H 0.188 0.812 27 H 0.181 0.819 28 H 0.177 0.823 29 H 0.168 0.832 30 H 0.178 0.822 31 H 0.084 0.916 32 H 0.085 0.915 33 H 0.097 0.903 34 H 0.106 0.894 35 H 0.106 0.894 36 H 0.095 0.905 37 H 0.093 0.907 Dipole moment (debyes) X Y Z Total from point charges 7.807 31.255 -5.391 32.663 hybrid contribution -0.443 0.132 0.415 0.621 sum 7.364 31.387 -4.976 32.621 Atomic orbital electron populations 1.90735 1.13680 1.86922 1.49683 1.19961 0.87670 0.84014 0.76552 1.22254 0.99395 0.92854 1.04782 1.20129 0.92630 0.87045 0.93820 1.95018 1.62284 1.44381 1.29017 1.93468 1.71531 1.36828 1.40137 1.31092 0.83327 0.90621 0.72835 1.21665 0.96816 0.93620 1.01984 1.21228 0.96702 1.00879 0.91259 1.21492 0.99093 0.93335 0.98410 1.21153 0.95210 0.96584 0.98147 1.22993 0.98162 0.95560 0.90788 1.48540 1.07530 1.06041 1.73064 1.22067 0.80623 0.98265 1.01052 1.22741 0.97821 0.92037 1.03318 1.20066 0.93674 0.87501 0.99119 1.24746 1.11985 0.95863 0.89377 1.74575 1.22556 1.05609 1.21986 1.77955 1.20127 1.04309 1.16430 1.77950 1.21228 1.22576 0.97116 1.74619 1.22186 0.96801 1.31583 1.22288 0.96399 0.79574 1.02077 0.88197 0.88435 0.87974 0.81231 0.81927 0.82329 0.83159 0.82211 0.91634 0.91525 0.90256 0.89424 0.89359 0.90524 0.90703 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 34. 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 -0.53 -11.35 15.71 -7.31 -0.11 -11.46 16 2 C 0.53 8.95 7.74 -10.99 -0.09 8.86 16 3 C -0.15 -1.78 4.58 -27.88 -0.13 -1.90 16 4 C 0.13 1.59 3.11 -27.97 -0.09 1.50 16 5 O -0.37 -6.47 14.02 -63.05 -0.88 -7.35 16 6 O -0.59 -9.82 18.54 -56.57 -1.05 -10.87 16 7 C 0.24 2.27 10.28 -38.81 -0.40 1.87 16 8 C -0.12 -0.67 10.09 -39.33 -0.40 -1.06 16 9 C -0.08 -0.19 10.04 -39.59 -0.40 -0.59 16 10 C -0.11 -0.21 10.04 -39.47 -0.40 -0.61 16 11 C -0.09 -0.37 10.03 -39.63 -0.40 -0.77 16 12 C -0.07 -0.60 5.56 -104.36 -0.58 -1.18 16 13 N -0.62 -10.35 3.33 -170.52 -0.57 -10.92 16 14 C 0.10 1.37 6.47 -3.07 -0.02 1.35 16 15 C -0.12 -2.00 6.44 -24.68 -0.16 -2.16 16 16 C 0.02 0.40 3.58 -89.40 -0.32 0.08 16 17 C 0.06 1.72 7.02 -156.72 -1.10 0.62 16 18 N -0.38 -11.41 12.18 32.44 0.40 -11.02 16 19 N -0.20 -6.29 13.47 60.35 0.81 -5.48 16 20 N -0.20 -6.33 13.47 60.35 0.81 -5.52 16 21 N -0.39 -11.77 12.43 32.44 0.40 -11.37 16 22 C 0.12 2.43 6.36 -2.52 -0.02 2.42 16 23 H 0.10 1.11 8.14 -51.93 -0.42 0.69 16 24 H 0.10 0.75 8.14 -51.93 -0.42 0.32 16 25 H 0.10 1.31 7.91 -51.93 -0.41 0.90 16 26 H 0.35 5.15 9.30 45.56 0.42 5.58 16 27 H 0.16 0.70 8.06 -52.48 -0.42 0.28 16 28 H 0.16 -0.12 8.06 -52.49 -0.42 -0.55 16 29 H 0.15 -0.12 8.06 -52.49 -0.42 -0.54 16 30 H 0.16 0.27 8.06 -52.48 -0.42 -0.16 16 31 H 0.07 0.66 8.14 -51.93 -0.42 0.24 16 32 H 0.07 0.78 8.14 -51.93 -0.42 0.35 16 33 H 0.08 1.16 8.14 -51.93 -0.42 0.74 16 34 H 0.09 1.64 7.85 -51.93 -0.41 1.23 16 35 H 0.09 1.73 8.14 -51.93 -0.42 1.31 16 36 H 0.08 1.75 8.01 -51.93 -0.42 1.33 16 37 H 0.07 1.58 8.04 -51.93 -0.42 1.16 16 LS Contribution 326.68 15.07 4.92 4.92 Total: -1.00 -42.57 326.68 -5.21 -47.77 By element: Atomic # 1 Polarization: 18.33 SS G_CDS: -5.46 Total: 12.88 kcal Atomic # 6 Polarization: 12.90 SS G_CDS: -4.48 Total: 8.42 kcal Atomic # 7 Polarization: -46.16 SS G_CDS: 1.86 Total: -44.30 kcal Atomic # 8 Polarization: -27.64 SS G_CDS: -2.05 Total: -29.68 kcal Total LS contribution 4.92 Total: 4.92 kcal Total: -42.57 -5.21 -47.77 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 218.029 kcal (2) G-P(sol) polarization free energy of solvation -42.566 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 175.463 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.206 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.772 kcal (6) G-S(sol) free energy of system = (1) + (5) 170.257 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.71 seconds