Wall clock time and date at job start Thu Jan 16 2020 23:53:10 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 O 2 2 C 1.21919 * 1 3 3 O 1.21918 * 120.00087 * 2 1 4 4 C 1.50707 * 119.99786 * 179.97438 * 2 1 3 5 5 O 1.42894 * 109.47204 * 0.02562 * 4 2 1 6 6 C 1.35903 * 117.00059 * 179.97438 * 5 4 2 7 7 C 1.38729 * 120.05760 * 179.97438 * 6 5 4 8 8 C 1.38143 * 119.94445 * 180.02562 * 7 6 5 9 9 C 1.38263 * 120.05554 * 0.02562 * 8 7 6 10 10 C 1.50706 * 119.94339 * 179.97438 * 9 8 7 11 11 C 1.52999 * 109.46953 * 90.00076 * 10 9 8 12 12 N 1.46906 * 109.46897 * 180.02562 * 11 10 9 13 13 H 1.00900 * 109.46743 * 300.00431 * 12 11 10 14 14 H 1.00897 * 109.47224 * 59.99505 * 12 11 10 15 15 C 1.46892 * 109.47035 * 179.97438 * 12 11 10 16 16 C 1.50706 * 109.47092 * 179.97438 * 15 12 11 17 17 C 1.38371 * 119.87530 * 269.72946 * 16 15 12 18 18 C 1.37980 * 120.12101 * 179.76501 * 17 16 15 19 19 C 1.39392 * 119.87130 * 0.52715 * 18 17 16 20 Xx 1.57005 * 120.11730 * 179.70153 * 19 18 17 21 20 O 1.42000 * 119.99776 * 180.02562 * 20 19 18 22 21 O 1.42000 * 119.99914 * 0.02562 * 20 19 18 23 22 C 1.39384 * 119.75982 * 359.72276 * 19 18 17 24 23 C 1.37978 * 119.88048 * 0.02562 * 23 19 18 25 24 C 1.38269 * 120.11367 * 0.25190 * 9 8 7 26 25 C 1.38146 * 120.05030 * 359.44794 * 25 9 8 27 26 H 1.08997 * 109.47077 * 239.99884 * 4 2 1 28 27 H 1.09001 * 109.46615 * 120.00471 * 4 2 1 29 28 H 1.08001 * 120.02852 * 0.02562 * 7 6 5 30 29 H 1.08006 * 119.97087 * 180.02562 * 8 7 6 31 30 H 1.09000 * 109.46974 * 329.99824 * 10 9 8 32 31 H 1.09001 * 109.46547 * 209.99915 * 10 9 8 33 32 H 1.09000 * 109.47486 * 60.00062 * 11 10 9 34 33 H 1.09001 * 109.47362 * 299.99339 * 11 10 9 35 34 H 1.08993 * 109.47666 * 299.99760 * 15 12 11 36 35 H 1.09000 * 109.47198 * 60.00115 * 15 12 11 37 36 H 1.07999 * 119.93823 * 0.02562 * 17 16 15 38 37 H 1.07998 * 120.06397 * 180.22862 * 18 17 16 39 38 H 0.96705 * 113.99835 * 179.97438 * 21 20 19 40 39 H 0.96703 * 113.99584 * 179.97438 * 22 20 19 41 40 H 1.07997 * 120.06116 * 180.02562 * 23 19 18 42 41 H 1.07994 * 119.94031 * 179.97438 * 24 23 19 43 42 H 1.08000 * 119.97190 * 179.70925 * 25 9 8 44 43 H 1.08003 * 120.02784 * 180.25146 * 26 25 9 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 1.0558 0.0000 4 6 1.9727 -1.3052 0.0006 5 8 1.0441 -2.3913 0.0005 6 6 1.5635 -3.6471 0.0004 7 6 0.7195 -4.7482 0.0008 8 6 1.2500 -6.0237 0.0013 9 6 2.6208 -6.2035 0.0019 10 6 3.1969 -7.5961 0.0030 11 6 3.3923 -8.0683 -1.4391 12 7 3.9532 -9.4261 -1.4381 13 1 4.8427 -9.4220 -0.9619 14 1 3.3200 -10.0512 -0.9623 15 6 4.1402 -9.8796 -2.8226 16 6 4.7162 -11.2723 -2.8215 17 6 6.0884 -11.4506 -2.8271 18 6 6.6213 -12.7234 -2.8212 19 6 5.7744 -13.8306 -2.8208 20 8 5.5095 -16.4075 -2.8212 21 8 7.7823 -15.4674 -2.8215 22 6 4.3930 -13.6450 -2.8204 23 6 3.8710 -12.3677 -2.8210 24 6 3.4642 -5.1078 0.0073 25 6 2.9387 -3.8303 0.0005 26 1 2.5993 -1.3625 0.8906 27 1 2.5994 -1.3632 -0.8894 28 1 -0.3514 -4.6082 0.0008 29 1 0.5933 -6.8811 0.0012 30 1 2.5131 -8.2717 0.5171 31 1 4.1580 -7.5913 0.5172 32 1 4.0760 -7.3927 -1.9532 33 1 2.4312 -8.0731 -1.9533 34 1 3.1791 -9.8841 -3.3366 35 1 4.8241 -9.2044 -3.3369 36 1 6.7435 -10.5920 -2.8318 37 1 7.6924 -12.8615 -2.8219 38 1 5.9705 -17.2576 -2.8219 39 1 8.0564 -16.3948 -2.8213 40 1 3.7324 -14.4993 -2.8196 41 1 2.8008 -12.2228 -2.8211 42 1 4.5347 -5.2509 0.0125 43 1 3.5978 -2.9747 0.0006 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300018338934.mol2 44 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 23:53:10 Heat of formation + Delta-G solvation = 100.588211 kcal Electronic energy + Delta-G solvation = -26088.565993 eV Core-core repulsion = 21839.249901 eV Total energy + Delta-G solvation = -4249.316092 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 318.157 amu Computer time = 0.96 seconds Orbital eigenvalues (eV) -43.50332 -41.52135 -40.85271 -38.77959 -37.38968 -35.44332 -33.97616 -33.71670 -33.46865 -33.09333 -33.08644 -32.14177 -30.00903 -28.46705 -27.82163 -25.81681 -25.55378 -24.00678 -23.85813 -22.28256 -21.96742 -19.97578 -19.30022 -19.05098 -18.76297 -18.04523 -18.03670 -17.49302 -17.06615 -16.56749 -16.31973 -16.28883 -16.17911 -16.00547 -15.66239 -15.56180 -15.48670 -15.28485 -15.17144 -14.96242 -14.82642 -14.42114 -13.97590 -13.87148 -13.83491 -13.64516 -12.98766 -12.86251 -12.82165 -12.01446 -11.88127 -11.78037 -11.76305 -11.69141 -11.27977 -10.54048 -10.10597 -8.98181 -8.55412 -8.41382 -8.06800 -6.85530 -3.76425 -1.99585 -1.52521 -0.72917 0.22531 0.27266 0.73567 0.96930 1.19729 1.31717 1.76873 1.87709 1.98292 2.17998 2.20412 2.30216 2.39215 2.49334 2.62574 2.70823 2.77173 2.87574 3.05375 3.17758 3.20370 3.22850 3.24245 3.46079 3.67123 3.74235 3.81326 3.85008 3.85601 4.26879 4.42757 4.49439 4.60264 4.90505 5.01469 5.16279 5.27498 5.47956 5.62497 5.64208 5.76675 5.89152 6.08183 6.97488 9.59487 9.98489 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.667 6.667 2 C 0.499 3.501 3 O -0.680 6.680 4 C -0.010 4.010 5 O -0.273 6.273 6 C 0.162 3.838 7 C -0.160 4.160 8 C -0.067 4.067 9 C -0.178 4.178 10 C -0.085 4.085 11 C -0.010 4.010 12 N -0.511 5.511 13 H 0.429 0.571 14 H 0.429 0.571 15 C 0.047 3.953 16 C -0.161 4.161 17 C -0.052 4.052 18 C -0.106 4.106 19 C 0.323 3.677 20 O -0.636 6.636 21 O -0.635 6.635 22 C -0.106 4.106 23 C -0.052 4.052 24 C -0.063 4.063 25 C -0.217 4.217 26 H 0.063 0.937 27 H 0.063 0.937 28 H 0.136 0.864 29 H 0.125 0.875 30 H 0.090 0.910 31 H 0.090 0.910 32 H 0.135 0.865 33 H 0.136 0.864 34 H 0.148 0.852 35 H 0.148 0.852 36 H 0.170 0.830 37 H 0.180 0.820 38 H 0.347 0.653 39 H 0.347 0.653 40 H 0.180 0.820 41 H 0.170 0.830 42 H 0.121 0.879 43 H 0.134 0.866 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.065 -40.126 -7.412 42.846 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 -0.581 6.581 2 C 0.331 3.669 3 O -0.596 6.596 4 C -0.087 4.087 5 O -0.184 6.184 6 C 0.113 3.887 7 C -0.178 4.178 8 C -0.085 4.085 9 C -0.179 4.179 10 C -0.123 4.123 11 C -0.131 4.131 12 N 0.000 5.000 13 H 0.261 0.739 14 H 0.261 0.739 15 C -0.075 4.075 16 C -0.161 4.161 17 C -0.070 4.070 18 C -0.124 4.124 19 C 0.309 3.691 20 O -0.465 6.465 21 O -0.465 6.465 22 C -0.124 4.124 23 C -0.070 4.070 24 C -0.082 4.082 25 C -0.236 4.236 26 H 0.082 0.918 27 H 0.081 0.919 28 H 0.154 0.846 29 H 0.143 0.857 30 H 0.109 0.891 31 H 0.108 0.892 32 H 0.153 0.847 33 H 0.154 0.846 34 H 0.166 0.834 35 H 0.166 0.834 36 H 0.187 0.813 37 H 0.197 0.803 38 H 0.184 0.816 39 H 0.184 0.816 40 H 0.197 0.803 41 H 0.188 0.812 42 H 0.138 0.862 43 H 0.152 0.848 Dipole moment (debyes) X Y Z Total from point charges 12.005 -38.144 -7.692 40.721 hybrid contribution 1.549 -2.570 0.262 3.012 sum 13.554 -40.714 -7.430 43.549 Atomic orbital electron populations 1.90698 1.17287 1.89720 1.60365 1.17901 0.86762 0.84744 0.77460 1.90755 1.74075 1.31481 1.63311 1.24730 0.94461 0.89283 1.00256 1.86451 1.36339 1.10860 1.84714 1.19716 0.91851 0.87334 0.89791 1.20583 1.00682 0.90237 1.06325 1.20684 0.93764 0.96338 0.97741 1.18813 0.93619 0.92140 1.13356 1.20751 1.03587 0.96767 0.91187 1.24295 1.05204 0.79102 1.04484 1.44460 1.20719 1.18170 1.16680 0.73945 0.73948 1.22512 1.08951 0.94726 0.81282 1.19899 0.94229 0.94045 1.07944 1.21203 0.94054 0.94782 0.96967 1.21713 1.05033 0.86683 0.98975 1.29093 0.86288 0.54884 0.98830 1.93423 1.28037 1.25046 1.99982 1.93423 1.28162 1.24893 1.99982 1.21708 0.92604 0.99110 0.98983 1.21199 1.01261 0.87563 0.96990 1.20694 0.98796 0.91545 0.97126 1.21476 0.94748 0.98767 1.08625 0.91838 0.91917 0.84593 0.85739 0.89116 0.89184 0.84663 0.84615 0.83394 0.83419 0.81250 0.80316 0.81640 0.81637 0.80316 0.81245 0.86152 0.84806 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 13. 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 -18.41 17.40 -26.63 -0.46 -18.88 16 2 C 0.50 12.02 8.13 36.01 0.29 12.31 16 3 O -0.68 -18.48 18.00 -20.22 -0.36 -18.84 16 4 C -0.01 -0.15 5.30 36.01 0.19 0.04 16 5 O -0.27 -3.58 9.67 -39.28 -0.38 -3.96 16 6 C 0.16 0.95 6.69 -39.22 -0.26 0.68 16 7 C -0.16 -0.28 9.99 -39.43 -0.39 -0.67 16 8 C -0.07 0.32 9.69 -39.61 -0.38 -0.06 16 9 C -0.18 1.44 5.14 -104.60 -0.54 0.90 16 10 C -0.09 1.45 5.57 -27.88 -0.16 1.29 16 11 C -0.01 0.22 5.35 -3.82 -0.02 0.20 16 12 N -0.51 14.12 1.74 -115.06 -0.20 13.92 16 13 H 0.43 -12.55 8.67 -39.29 -0.34 -12.89 16 14 H 0.43 -12.58 8.66 -39.29 -0.34 -12.92 16 15 C 0.05 -1.22 5.50 -4.98 -0.03 -1.24 16 16 C -0.16 3.45 5.36 -104.52 -0.56 2.89 16 17 C -0.05 0.98 9.68 -39.63 -0.38 0.59 16 18 C -0.11 1.40 9.75 -39.25 -0.38 1.02 16 19 C 0.32 -3.06 9.80 -38.73 -0.38 -3.44 16 20 O -0.64 -0.12 17.25 -57.73 -1.00 -1.11 16 21 O -0.64 -0.13 17.25 -57.73 -1.00 -1.12 16 22 C -0.11 1.40 9.75 -39.25 -0.38 1.02 16 23 C -0.05 0.98 9.68 -39.63 -0.38 0.60 16 24 C -0.06 0.28 9.69 -39.60 -0.38 -0.11 16 25 C -0.22 -0.44 9.04 -39.43 -0.36 -0.80 16 26 H 0.06 0.80 7.66 -51.93 -0.40 0.40 16 27 H 0.06 0.76 7.66 -51.93 -0.40 0.36 16 28 H 0.14 0.33 8.06 -52.49 -0.42 -0.09 16 29 H 0.12 -1.05 8.06 -52.48 -0.42 -1.47 16 30 H 0.09 -1.64 8.08 -51.93 -0.42 -2.06 16 31 H 0.09 -1.61 8.08 -51.93 -0.42 -2.03 16 32 H 0.14 -3.02 8.14 -51.93 -0.42 -3.45 16 33 H 0.14 -3.05 8.14 -51.93 -0.42 -3.48 16 34 H 0.15 -3.93 8.08 -51.93 -0.42 -4.35 16 35 H 0.15 -3.91 8.08 -51.93 -0.42 -4.33 16 36 H 0.17 -3.71 8.06 -52.49 -0.42 -4.13 16 37 H 0.18 -2.09 7.77 -52.49 -0.41 -2.49 16 38 H 0.35 -0.63 8.90 45.56 0.41 -0.22 16 39 H 0.35 -0.62 8.90 45.56 0.41 -0.22 16 40 H 0.18 -2.10 7.77 -52.49 -0.41 -2.50 16 41 H 0.17 -3.73 8.06 -52.49 -0.42 -4.15 16 42 H 0.12 -0.93 8.06 -52.49 -0.42 -1.35 16 43 H 0.13 0.41 6.30 -52.48 -0.33 0.08 16 LS Contribution 376.63 15.07 5.68 5.68 Total: 0.00 -61.71 376.63 -8.68 -70.40 By element: Atomic # 1 Polarization: -54.84 SS G_CDS: -6.45 Total: -61.30 kcal Atomic # 6 Polarization: 19.72 SS G_CDS: -4.51 Total: 15.21 kcal Atomic # 7 Polarization: 14.12 SS G_CDS: -0.20 Total: 13.92 kcal Atomic # 8 Polarization: -40.71 SS G_CDS: -3.20 Total: -43.91 kcal Total LS contribution 5.68 Total: 5.68 kcal Total: -61.71 -8.68 -70.40 kcal The number of atoms in the molecule is 43 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. REAL300018338934.mol2 44 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 170.984 kcal (2) G-P(sol) polarization free energy of solvation -61.712 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 109.272 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.684 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -70.396 kcal (6) G-S(sol) free energy of system = (1) + (5) 100.588 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.96 seconds