Wall clock time and date at job start Thu Jan 16 2020 23:12:38 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= 0 * 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 C 2 2 O 1.42896 * 1 3 3 C 1.35606 * 116.99983 * 2 1 4 4 C 1.38679 * 120.15962 * 0.02562 * 3 2 1 5 5 C 1.38085 * 120.09492 * 179.97438 * 4 3 2 6 6 C 1.50703 * 119.78118 * 179.72325 * 5 4 3 7 7 N 1.46902 * 109.46945 * 90.00627 * 6 5 4 8 8 H 1.00902 * 109.46702 * 299.98876 * 7 6 5 9 9 H 1.00900 * 109.47649 * 59.99354 * 7 6 5 10 10 C 1.46899 * 109.46779 * 179.97438 * 7 6 5 11 11 C 1.50703 * 109.47003 * 179.97438 * 10 7 6 12 12 C 1.37959 * 120.06082 * 259.72725 * 11 10 7 13 13 C 1.38392 * 120.12110 * 179.72520 * 12 11 10 14 14 C 1.38354 * 120.24469 * 0.54560 * 13 12 11 15 15 C 1.37993 * 120.11989 * 359.72846 * 14 13 12 16 16 C 1.39373 * 119.87841 * 0.02562 * 15 14 13 17 Xx 1.57002 * 120.12284 * 180.02562 * 16 15 14 18 17 O 1.41995 * 119.99956 * 179.97438 * 17 16 15 19 18 O 1.42000 * 120.00098 * 359.97438 * 17 16 15 20 19 C 1.38552 * 120.42953 * 359.97438 * 5 4 3 21 20 C 1.37755 * 120.32458 * 0.02562 * 20 5 4 22 21 C 1.39855 * 119.89172 * 359.97438 * 21 20 5 23 22 C 1.47167 * 120.20375 * 180.02562 * 22 21 20 24 23 O 1.22333 * 120.00504 * 359.97438 * 23 22 21 25 24 O 1.22349 * 119.99479 * 179.97438 * 23 22 21 26 25 H 1.09002 * 109.47400 * 180.02562 * 1 2 3 27 26 H 1.09007 * 109.47242 * 299.99430 * 1 2 3 28 27 H 1.09003 * 109.47849 * 59.99534 * 1 2 3 29 28 H 1.07999 * 119.95156 * 0.02562 * 4 3 2 30 29 H 1.08996 * 109.46918 * 209.99675 * 6 5 4 31 30 H 1.08991 * 109.47440 * 330.00002 * 6 5 4 32 31 H 1.08996 * 109.47183 * 299.99108 * 10 7 6 33 32 H 1.08997 * 109.47701 * 59.99670 * 10 7 6 34 33 H 1.08004 * 119.93547 * 359.97438 * 12 11 10 35 34 H 1.07999 * 119.88071 * 180.27748 * 13 12 11 36 35 H 1.07996 * 119.93990 * 179.74983 * 14 13 12 37 36 H 1.08007 * 120.06326 * 179.97438 * 15 14 13 38 37 H 0.96701 * 113.99976 * 179.97438 * 18 17 16 39 38 H 0.96695 * 114.00630 * 180.02562 * 19 17 16 40 39 H 1.08002 * 119.84195 * 179.97438 * 20 5 4 41 40 H 1.07994 * 120.05539 * 179.97438 * 21 20 5 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 2.0446 1.2083 0.0000 4 6 1.2925 2.3734 0.0005 5 6 1.9208 3.6031 0.0011 6 6 1.0966 4.8647 -0.0047 7 7 0.8231 5.2772 1.3785 8 1 0.3151 4.5459 1.8532 9 1 1.6947 5.4469 1.8576 10 6 0.0202 6.5073 1.3728 11 6 -0.2610 6.9301 2.7918 12 6 -1.4832 6.6499 3.3670 13 6 -1.7407 7.0326 4.6718 14 6 -0.7794 7.7076 5.4027 15 6 0.4445 7.9981 4.8354 16 6 0.7112 7.6106 3.5234 17 8 2.3710 7.5411 1.5358 18 8 3.0908 8.6298 3.6204 19 6 3.3039 3.6844 0.0016 20 6 4.0681 2.5382 0.0011 21 6 3.4458 1.2857 0.0005 22 6 4.2554 0.0568 0.0006 23 8 5.4767 0.1287 0.0006 24 8 3.7071 -1.0370 0.0006 25 1 -0.3634 -1.0277 0.0005 26 1 -0.3634 0.5138 0.8901 27 1 -0.3635 0.5139 -0.8899 28 1 0.2139 2.3190 0.0014 29 1 1.6453 5.6547 -0.5175 30 1 0.1551 4.6814 -0.5222 31 1 0.5692 7.2971 0.8602 32 1 -0.9214 6.3244 0.8552 33 1 -2.2390 6.1274 2.7993 34 1 -2.6973 6.8072 5.1198 35 1 -0.9871 8.0075 6.4192 36 1 1.1942 8.5255 5.4067 37 1 3.2524 7.7865 1.2226 38 1 3.9130 8.7857 3.1359 39 1 3.7855 4.6511 0.0016 40 1 5.1458 2.6066 0.0011 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=0 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 REAL300018065547.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:12:38 Heat of formation + Delta-G solvation = 104.895061 kcal Electronic energy + Delta-G solvation = -26442.479385 eV Core-core repulsion = 22348.887671 eV Total energy + Delta-G solvation = -4093.591714 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 304.141 amu Computer time = 3.27 seconds Orbital eigenvalues (eV) -42.97035 -41.41894 -40.49764 -38.26098 -37.49819 -34.89489 -33.92240 -33.27048 -33.18795 -33.14080 -32.43926 -30.96087 -29.06968 -28.09965 -27.27711 -25.05868 -24.13705 -23.28323 -23.00269 -21.01215 -19.97380 -19.73742 -18.66373 -18.40563 -17.90531 -17.70120 -17.06703 -16.86439 -16.51177 -16.36645 -16.32938 -15.86492 -15.77171 -15.45983 -15.21141 -14.91365 -14.76163 -14.66946 -14.35827 -14.16237 -14.13211 -13.84794 -13.42295 -13.09802 -13.04392 -12.30823 -12.17110 -11.94711 -11.89696 -11.83006 -11.77052 -11.69722 -10.70190 -9.76174 -8.87459 -8.56382 -8.40783 -8.26457 -7.09037 -3.96963 -1.77198 -1.44686 -0.36074 0.43660 0.63590 0.96963 1.35741 1.74261 1.92864 2.13020 2.26095 2.39802 2.58199 2.64103 2.67517 2.71281 2.77833 2.87660 2.98226 3.11232 3.29246 3.35628 3.43876 3.62155 3.72952 3.78388 3.88516 4.03486 4.13619 4.13955 4.33856 4.39956 4.67333 4.76151 4.91802 5.08018 5.13957 5.31175 5.64915 5.69483 5.78118 6.02584 6.14263 6.88558 9.53384 9.91605 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.019 3.981 2 O -0.259 6.259 3 C 0.160 3.840 4 C -0.211 4.211 5 C -0.143 4.143 6 C 0.059 3.941 7 N -0.499 5.499 8 H 0.417 0.583 9 H 0.436 0.564 10 C 0.045 3.955 11 C -0.139 4.139 12 C -0.059 4.059 13 C -0.105 4.105 14 C -0.044 4.044 15 C -0.109 4.109 16 C 0.315 3.685 17 O -0.730 6.730 18 O -0.581 6.581 19 C -0.140 4.140 20 C -0.052 4.052 21 C -0.125 4.125 22 C 0.513 3.487 23 O -0.680 6.680 24 O -0.656 6.656 25 H 0.102 0.898 26 H 0.045 0.955 27 H 0.049 0.951 28 H 0.127 0.873 29 H 0.136 0.864 30 H 0.129 0.871 31 H 0.170 0.830 32 H 0.140 0.860 33 H 0.175 0.825 34 H 0.167 0.833 35 H 0.176 0.824 36 H 0.182 0.818 37 H 0.346 0.654 38 H 0.356 0.644 39 H 0.125 0.875 40 H 0.144 0.856 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -24.286 26.239 10.183 37.175 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 -0.076 4.076 2 O -0.169 6.169 3 C 0.112 3.888 4 C -0.231 4.231 5 C -0.144 4.144 6 C -0.061 4.061 7 N 0.007 4.993 8 H 0.248 0.752 9 H 0.273 0.727 10 C -0.076 4.076 11 C -0.140 4.140 12 C -0.077 4.077 13 C -0.122 4.122 14 C -0.062 4.062 15 C -0.127 4.127 16 C 0.303 3.697 17 O -0.563 6.563 18 O -0.411 6.411 19 C -0.159 4.159 20 C -0.070 4.070 21 C -0.129 4.129 22 C 0.346 3.654 23 O -0.597 6.597 24 O -0.570 6.570 25 H 0.120 0.880 26 H 0.064 0.936 27 H 0.068 0.932 28 H 0.145 0.855 29 H 0.154 0.846 30 H 0.147 0.853 31 H 0.187 0.813 32 H 0.157 0.843 33 H 0.192 0.808 34 H 0.185 0.815 35 H 0.193 0.807 36 H 0.199 0.801 37 H 0.184 0.816 38 H 0.194 0.806 39 H 0.143 0.857 40 H 0.162 0.838 Dipole moment (debyes) X Y Z Total from point charges -25.331 25.550 10.497 37.479 hybrid contribution 1.578 0.869 -0.559 1.886 sum -23.754 26.419 9.938 36.891 Atomic orbital electron populations 1.23124 0.80298 1.04397 0.99805 1.86650 1.19112 1.24839 1.86333 1.19444 0.92193 0.84261 0.92868 1.20944 0.99263 0.91813 1.11063 1.18952 0.93738 0.91209 1.10524 1.22435 1.04807 0.99482 0.79394 1.44652 1.20220 1.15638 1.18746 0.75226 0.72741 1.22550 1.00518 0.89309 0.95264 1.20162 0.91604 1.04840 0.97429 1.21555 0.92250 0.98133 0.95760 1.21907 1.01360 0.95352 0.93584 1.21709 0.87875 0.94972 1.01618 1.21959 0.98180 1.00703 0.91831 1.29015 0.57156 0.97687 0.85859 1.93057 1.34243 1.85769 1.43186 1.93415 1.34452 1.81794 1.31433 1.20914 0.92138 0.99088 1.03726 1.21485 1.01432 0.90172 0.93896 1.23096 0.92003 1.01050 0.96708 1.16572 0.85896 0.84714 0.78190 1.90796 1.16829 1.89912 1.62163 1.90840 1.77024 1.29098 1.60021 0.87993 0.93608 0.93238 0.85549 0.84584 0.85310 0.81264 0.84255 0.80778 0.81504 0.80724 0.80127 0.81552 0.80597 0.85679 0.83812 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 27. 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 0.03 9.81 101.05 0.99 1.03 16 2 O -0.26 -2.56 8.56 -40.41 -0.35 -2.90 16 3 C 0.16 1.23 6.70 -38.63 -0.26 0.98 16 4 C -0.21 0.20 8.67 -39.47 -0.34 -0.15 16 5 C -0.14 0.65 5.36 -104.56 -0.56 0.09 16 6 C 0.06 -0.75 5.49 -4.97 -0.03 -0.78 16 7 N -0.50 7.92 1.59 -116.34 -0.18 7.74 16 8 H 0.42 -7.68 8.66 -39.29 -0.34 -8.02 16 9 H 0.44 -6.04 7.03 -39.29 -0.28 -6.32 16 10 C 0.05 -0.74 4.64 -4.98 -0.02 -0.76 16 11 C -0.14 2.05 5.38 -104.29 -0.56 1.49 16 12 C -0.06 0.96 9.66 -39.63 -0.38 0.57 16 13 C -0.10 1.58 10.04 -39.48 -0.40 1.18 16 14 C -0.04 0.60 10.03 -39.63 -0.40 0.20 16 15 C -0.11 1.23 9.75 -39.25 -0.38 0.85 16 16 C 0.32 -3.37 9.76 -38.72 -0.38 -3.75 16 17 O -0.73 5.21 12.36 -57.73 -0.71 4.50 16 18 O -0.58 1.30 17.25 -57.73 -1.00 0.30 16 19 C -0.14 0.04 9.67 -39.64 -0.38 -0.34 16 20 C -0.05 -0.38 9.59 -39.15 -0.38 -0.76 16 21 C -0.13 -1.58 5.88 -104.88 -0.62 -2.19 16 22 C 0.51 11.19 8.00 34.36 0.27 11.46 16 23 O -0.68 -17.01 17.24 -20.57 -0.35 -17.36 16 24 O -0.66 -16.47 16.06 -27.57 -0.44 -16.91 16 25 H 0.10 0.15 8.14 -51.93 -0.42 -0.27 16 26 H 0.05 -0.08 7.66 -51.93 -0.40 -0.48 16 27 H 0.05 -0.03 7.66 -51.93 -0.40 -0.43 16 28 H 0.13 -0.68 6.30 -52.49 -0.33 -1.01 16 29 H 0.14 -1.71 8.08 -51.93 -0.42 -2.13 16 30 H 0.13 -1.95 8.08 -51.93 -0.42 -2.37 16 31 H 0.17 -2.35 5.78 -51.93 -0.30 -2.65 16 32 H 0.14 -2.77 8.00 -51.93 -0.42 -3.19 16 33 H 0.18 -3.35 8.03 -52.48 -0.42 -3.77 16 34 H 0.17 -2.76 8.06 -52.49 -0.42 -3.19 16 35 H 0.18 -2.67 8.06 -52.49 -0.42 -3.10 16 36 H 0.18 -1.85 7.77 -52.48 -0.41 -2.26 16 37 H 0.35 -2.25 8.90 45.56 0.41 -1.85 16 38 H 0.36 -1.47 8.90 45.56 0.41 -1.07 16 39 H 0.13 -0.44 8.06 -52.49 -0.42 -0.86 16 40 H 0.14 1.28 7.65 -52.49 -0.40 0.88 16 LS Contribution 342.32 15.07 5.16 5.16 Total: 0.00 -45.33 342.32 -7.11 -52.44 By element: Atomic # 1 Polarization: -36.67 SS G_CDS: -5.41 Total: -42.08 kcal Atomic # 6 Polarization: 12.95 SS G_CDS: -3.82 Total: 9.12 kcal Atomic # 7 Polarization: 7.92 SS G_CDS: -0.18 Total: 7.74 kcal Atomic # 8 Polarization: -29.53 SS G_CDS: -2.85 Total: -32.38 kcal Total LS contribution 5.16 Total: 5.16 kcal Total: -45.33 -7.11 -52.44 kcal The number of atoms in the molecule is 40 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. REAL300018065547.mol2 41 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 157.332 kcal (2) G-P(sol) polarization free energy of solvation -45.330 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 112.002 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.107 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.437 kcal (6) G-S(sol) free energy of system = (1) + (5) 104.895 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.28 seconds