Wall clock time and date at job start Fri Jan 17 2020 00:04:47 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 1.21920 * 1 3 3 O 1.21927 * 119.99905 * 2 1 4 4 C 1.50699 * 120.00139 * 180.02562 * 2 1 3 5 5 N 1.46499 * 109.47263 * 359.97438 * 4 2 1 6 6 N 1.39865 * 125.46501 * 270.02753 * 5 4 2 7 7 C 1.30223 * 110.10573 * 179.97438 * 6 5 4 8 8 C 1.45976 * 107.80346 * 0.02562 * 7 6 5 9 9 C 1.39961 * 133.85263 * 179.97438 * 8 7 6 10 10 C 1.36327 * 119.87864 * 179.97438 * 9 8 7 11 11 C 1.39589 * 120.56408 * 0.03084 * 10 9 8 12 12 N 1.39666 * 119.75101 * 180.02562 * 11 10 9 13 13 C 1.46496 * 119.99743 * 359.97438 * 12 11 10 14 14 C 1.50694 * 109.47240 * 179.97438 * 13 12 11 15 15 C 1.37956 * 120.06632 * 259.72899 * 14 13 12 16 16 C 1.38388 * 120.12333 * 179.72154 * 15 14 13 17 17 C 1.38356 * 120.24260 * 0.54646 * 16 15 14 18 18 C 1.37989 * 120.12257 * 359.72909 * 17 16 15 19 19 C 1.39366 * 119.87771 * 0.02562 * 18 17 16 20 Xx 1.57003 * 120.12418 * 180.02562 * 19 18 17 21 20 O 1.41998 * 120.00190 * 179.97438 * 20 19 18 22 21 O 1.42003 * 119.99672 * 359.97438 * 20 19 18 23 22 C 1.38297 * 120.49913 * 359.97438 * 11 10 9 24 23 C 1.37082 * 125.46851 * 89.99751 * 5 4 2 25 24 H 1.09007 * 109.47004 * 240.00087 * 4 2 1 26 25 H 1.08993 * 109.47417 * 120.00147 * 4 2 1 27 26 H 1.07997 * 126.10144 * 180.25910 * 7 6 5 28 27 H 1.07998 * 120.06013 * 359.97438 * 9 8 7 29 28 H 1.08001 * 119.71748 * 180.02562 * 10 9 8 30 29 H 0.96991 * 120.00023 * 179.97438 * 12 11 10 31 30 H 1.09000 * 109.47711 * 299.99969 * 13 12 11 32 31 H 1.09002 * 109.47298 * 59.99660 * 13 12 11 33 32 H 1.08002 * 119.93546 * 359.97438 * 15 14 13 34 33 H 1.08002 * 119.88007 * 180.27599 * 16 15 14 35 34 H 1.08002 * 119.93624 * 179.74513 * 17 16 15 36 35 H 1.08006 * 120.06437 * 179.97438 * 18 17 16 37 36 H 0.96700 * 113.99600 * 180.02562 * 21 20 19 38 37 H 0.96697 * 113.99970 * 180.02562 * 22 20 19 39 38 H 1.08008 * 120.16040 * 179.97438 * 23 11 10 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 7 1.0208 -2.4186 -0.0005 6 7 0.4935 -3.0354 1.1388 7 6 -0.3229 -3.9895 0.7939 8 6 -0.3632 -4.0371 -0.6645 9 6 -1.0452 -4.8352 -1.5901 10 6 -0.8684 -4.6280 -2.9259 11 6 -0.0108 -3.6251 -3.3813 12 7 0.1572 -3.4273 -4.7536 13 6 -0.5648 -4.2710 -5.7091 14 6 -0.2112 -3.8552 -7.1137 15 6 -1.0712 -3.0521 -7.8339 16 6 -0.7450 -2.6648 -9.1218 17 6 0.4389 -3.0892 -9.6984 18 6 1.3039 -3.8973 -8.9892 19 6 0.9828 -4.2862 -7.6900 20 8 1.6336 -5.5993 -5.5538 21 8 3.1791 -5.6417 -7.4667 22 6 0.6729 -2.8253 -2.4838 23 6 0.5035 -3.0230 -1.1168 24 1 2.5994 -1.3632 0.8894 25 1 2.5994 -1.3624 -0.8905 26 1 -0.8749 -4.6289 1.4669 27 1 -1.7104 -5.6137 -1.2468 28 1 -1.3964 -5.2450 -3.6379 29 1 0.7519 -2.7313 -5.0740 30 1 -0.2850 -5.3135 -5.5572 31 1 -1.6379 -4.1570 -5.5560 32 1 -1.9989 -2.7218 -7.3903 33 1 -1.4191 -2.0324 -9.6805 34 1 0.6866 -2.7873 -10.7053 35 1 2.2276 -4.2284 -9.4404 36 1 2.2978 -6.1636 -5.1348 37 1 3.7158 -6.2031 -6.8907 38 1 1.3354 -2.0512 -2.8422 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300018415400.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:04:47 Heat of formation + Delta-G solvation = 131.892052 kcal Electronic energy + Delta-G solvation = -26908.678671 eV Core-core repulsion = 22761.291463 eV Total energy + Delta-G solvation = -4147.387208 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 313.125 amu Computer time = 2.64 seconds Orbital eigenvalues (eV) -40.76490 -40.10609 -38.06922 -37.07241 -35.07757 -32.84722 -32.33863 -32.01876 -31.59005 -31.14601 -30.91173 -29.97759 -28.38098 -26.43621 -25.64710 -23.11342 -22.78544 -21.92545 -21.01240 -20.41454 -18.16080 -17.59619 -16.91448 -16.59003 -16.23378 -16.05152 -15.16773 -15.05684 -14.90796 -14.50839 -14.27760 -13.91016 -13.76147 -13.71794 -13.44324 -13.42781 -13.32780 -13.28423 -13.12939 -12.77548 -12.48008 -12.09821 -11.89890 -11.59084 -11.12916 -10.80783 -10.18848 -9.94663 -9.88982 -9.80565 -9.68602 -9.47285 -9.37886 -8.47982 -7.93444 -7.79322 -7.70113 -7.13858 -6.81436 -5.04182 -1.80080 0.26449 0.41622 1.42759 2.00658 2.70068 2.99681 3.13152 3.43867 3.76697 3.94059 4.15844 4.22639 4.37275 4.41253 4.65705 4.87920 4.96258 5.01916 5.13945 5.16912 5.32001 5.35010 5.41136 5.46457 5.56261 5.64466 5.70058 5.75900 5.84092 5.90936 6.12908 6.20910 6.27730 6.35623 6.47770 6.61505 6.71378 7.04307 7.27537 7.45663 7.67512 7.88488 8.09011 8.27859 10.31268 10.69854 Molecular weight = 313.12amu Principal moments of inertia in cm(-1) A = 0.014991 B = 0.003602 C = 0.003367 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1867.354253 B = 7770.968449 C = 8315.019509 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.673 6.673 2 C 0.484 3.516 3 O -0.690 6.690 4 C 0.061 3.939 5 N -0.351 5.351 6 N -0.238 5.238 7 C 0.054 3.946 8 C -0.211 4.211 9 C -0.002 4.002 10 C -0.213 4.213 11 C 0.249 3.751 12 N -0.651 5.651 13 C 0.166 3.834 14 C -0.107 4.107 15 C -0.072 4.072 16 C -0.121 4.121 17 C -0.075 4.075 18 C -0.119 4.119 19 C 0.299 3.701 20 O -0.673 6.673 21 O -0.744 6.744 22 C -0.182 4.182 23 C 0.175 3.825 24 H 0.093 0.907 25 H 0.089 0.911 26 H 0.191 0.809 27 H 0.127 0.873 28 H 0.124 0.876 29 H 0.404 0.596 30 H 0.122 0.878 31 H 0.090 0.910 32 H 0.161 0.839 33 H 0.150 0.850 34 H 0.157 0.843 35 H 0.166 0.834 36 H 0.320 0.680 37 H 0.317 0.683 38 H 0.124 0.876 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.777 -12.008 -18.900 23.704 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 -0.587 6.587 2 C 0.317 3.683 3 O -0.606 6.606 4 C -0.062 4.062 5 N -0.138 5.138 6 N -0.053 5.053 7 C -0.141 4.141 8 C -0.220 4.220 9 C -0.023 4.023 10 C -0.235 4.235 11 C 0.141 3.859 12 N -0.291 5.291 13 C 0.043 3.957 14 C -0.107 4.107 15 C -0.090 4.090 16 C -0.139 4.139 17 C -0.093 4.093 18 C -0.137 4.137 19 C 0.282 3.718 20 O -0.495 6.495 21 O -0.561 6.561 22 C -0.208 4.208 23 C 0.056 3.944 24 H 0.111 0.889 25 H 0.107 0.893 26 H 0.207 0.793 27 H 0.145 0.855 28 H 0.142 0.858 29 H 0.240 0.760 30 H 0.138 0.862 31 H 0.107 0.893 32 H 0.178 0.822 33 H 0.168 0.832 34 H 0.174 0.826 35 H 0.183 0.817 36 H 0.155 0.845 37 H 0.149 0.851 38 H 0.142 0.858 Dipole moment (debyes) X Y Z Total from point charges -8.194 -10.267 -18.839 22.967 hybrid contribution 1.605 -1.510 0.203 2.213 sum -6.589 -11.777 -18.636 23.009 Atomic orbital electron populations 1.90683 1.17317 1.89803 1.60861 1.18406 0.86866 0.85766 0.77214 1.90700 1.74000 1.32758 1.63155 1.23319 0.91559 0.88190 1.03153 1.48152 1.37391 1.28014 1.00257 1.76512 1.11306 1.07475 1.10019 1.24857 0.99043 0.97482 0.92721 1.19838 1.06016 1.02522 0.93595 1.20012 0.95165 0.95893 0.91241 1.20081 1.05469 1.02115 0.95878 1.17347 0.93116 0.93044 0.82376 1.44788 1.46440 1.35308 1.02534 1.20586 0.95772 0.97403 0.81980 1.20406 0.91395 0.99634 0.99313 1.21373 0.98929 0.94647 0.94043 1.21593 0.97285 0.99750 0.95241 1.21316 0.92396 0.95460 1.00142 1.21654 1.02939 0.97797 0.91312 1.29038 0.77664 0.82627 0.82454 1.93438 1.35996 1.71413 1.48633 1.93479 1.47077 1.72772 1.42817 1.19398 1.07361 1.04666 0.89351 1.18315 0.94307 0.92743 0.89000 0.88885 0.89317 0.79271 0.85465 0.85842 0.76030 0.86200 0.89288 0.82205 0.83184 0.82589 0.81713 0.84489 0.85057 0.85792 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 41. 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 -0.67 -24.09 17.33 -20.23 -0.35 -24.44 16 2 C 0.48 15.88 8.13 36.01 0.29 16.17 16 3 O -0.69 -24.57 18.00 -20.23 -0.36 -24.93 16 4 C 0.06 1.58 6.93 -5.19 -0.04 1.54 16 5 N -0.35 -8.55 3.14 -59.89 -0.19 -8.74 16 6 N -0.24 -5.42 12.40 31.88 0.40 -5.02 16 7 C 0.05 0.99 12.28 -15.14 -0.19 0.80 16 8 C -0.21 -3.91 6.36 -105.16 -0.67 -4.58 16 9 C 0.00 -0.03 10.05 -39.62 -0.40 -0.43 16 10 C -0.21 -2.98 9.23 -39.77 -0.37 -3.35 16 11 C 0.25 3.89 6.65 -83.76 -0.56 3.33 16 12 N -0.65 -8.30 4.94 -59.79 -0.30 -8.60 16 13 C 0.17 1.67 4.06 -5.20 -0.02 1.65 16 14 C -0.11 -0.94 5.28 -104.29 -0.55 -1.49 16 15 C -0.07 -0.37 9.66 -39.63 -0.38 -0.76 16 16 C -0.12 -0.47 10.04 -39.48 -0.40 -0.86 16 17 C -0.08 -0.35 10.03 -39.63 -0.40 -0.75 16 18 C -0.12 -1.03 9.75 -39.25 -0.38 -1.42 16 19 C 0.30 3.50 9.76 -38.72 -0.38 3.12 16 20 O -0.67 -11.94 13.35 -57.73 -0.77 -12.71 16 21 O -0.74 -15.11 17.25 -57.73 -1.00 -16.10 16 22 C -0.18 -3.48 9.84 -39.22 -0.39 -3.87 16 23 C 0.18 3.80 6.86 -84.19 -0.58 3.22 16 24 H 0.09 2.23 8.14 -51.93 -0.42 1.81 16 25 H 0.09 2.04 8.13 -51.93 -0.42 1.61 16 26 H 0.19 2.45 8.06 -52.49 -0.42 2.03 16 27 H 0.13 1.37 8.06 -52.49 -0.42 0.95 16 28 H 0.12 1.37 6.67 -52.49 -0.35 1.02 16 29 H 0.40 5.09 8.46 -40.82 -0.35 4.74 16 30 H 0.12 1.51 5.57 -51.93 -0.29 1.22 16 31 H 0.09 0.65 7.79 -51.93 -0.40 0.24 16 32 H 0.16 0.46 8.03 -52.49 -0.42 0.04 16 33 H 0.15 0.16 8.06 -52.49 -0.42 -0.27 16 34 H 0.16 0.26 8.06 -52.49 -0.42 -0.16 16 35 H 0.17 1.54 7.77 -52.48 -0.41 1.14 16 36 H 0.32 5.54 8.90 45.56 0.41 5.95 16 37 H 0.32 5.87 8.90 45.56 0.41 6.27 16 38 H 0.12 2.36 8.06 -52.48 -0.42 1.93 16 LS Contribution 339.97 15.07 5.12 5.12 Total: -1.00 -47.34 339.97 -7.21 -54.55 By element: Atomic # 1 Polarization: 32.89 SS G_CDS: -4.37 Total: 28.52 kcal Atomic # 6 Polarization: 17.74 SS G_CDS: -5.39 Total: 12.35 kcal Atomic # 7 Polarization: -22.27 SS G_CDS: -0.09 Total: -22.36 kcal Atomic # 8 Polarization: -75.70 SS G_CDS: -2.48 Total: -78.18 kcal Total LS contribution 5.12 Total: 5.12 kcal Total: -47.34 -7.21 -54.55 kcal The number of atoms in the molecule is 38 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. REAL300018415400.mol2 39 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 186.438 kcal (2) G-P(sol) polarization free energy of solvation -47.341 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 139.098 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.205 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.546 kcal (6) G-S(sol) free energy of system = (1) + (5) 131.892 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.64 seconds