Wall clock time and date at job start Fri Jan 17 2020 00:17:11 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 1.21930 * 1 3 3 O 1.21921 * 120.00341 * 2 1 4 4 C 1.50705 * 119.99810 * 179.97438 * 2 1 3 5 5 N 1.46499 * 109.47187 * 0.02562 * 4 2 1 6 6 C 1.35309 * 125.87027 * 124.97249 * 5 4 2 7 7 C 1.35353 * 106.17498 * 179.97438 * 6 5 4 8 8 C 1.50706 * 126.75076 * 179.97438 * 7 6 5 9 9 C 1.52996 * 109.46816 * 124.99944 * 8 7 6 10 10 N 1.46900 * 109.47098 * 179.97438 * 9 8 7 11 11 H 1.00892 * 109.47317 * 300.00320 * 10 9 8 12 12 H 1.00900 * 109.46847 * 60.00152 * 10 9 8 13 13 C 1.46898 * 109.47374 * 179.97438 * 10 9 8 14 14 C 1.50696 * 109.47417 * 180.02562 * 13 10 9 15 15 C 1.38353 * 119.93906 * 269.72684 * 14 13 10 16 16 C 1.38390 * 120.24744 * 179.76140 * 15 14 13 17 17 C 1.37955 * 120.11814 * 0.51463 * 16 15 14 18 18 C 1.39411 * 119.87985 * 359.73773 * 17 16 15 19 Xx 1.56997 * 120.12339 * 179.97438 * 18 17 16 20 19 O 1.41999 * 120.00306 * 180.02562 * 19 18 17 21 20 O 1.42003 * 119.99941 * 0.02562 * 19 18 17 22 21 C 1.37998 * 119.94367 * 89.99567 * 14 13 10 23 22 N 1.33775 * 106.49785 * 359.97438 * 7 6 5 24 23 N 1.28637 * 108.88137 * 0.02562 * 23 7 6 25 24 H 1.08997 * 109.46896 * 240.00106 * 4 2 1 26 25 H 1.09007 * 109.46895 * 120.00212 * 4 2 1 27 26 H 1.08002 * 126.91313 * 0.02562 * 6 5 4 28 27 H 1.08997 * 109.46870 * 244.99788 * 8 7 6 29 28 H 1.09004 * 109.46999 * 5.00398 * 8 7 6 30 29 H 1.09009 * 109.47321 * 300.00034 * 9 8 7 31 30 H 1.09003 * 109.47413 * 60.00146 * 9 8 7 32 31 H 1.09001 * 109.46958 * 300.00238 * 13 10 9 33 32 H 1.09003 * 109.47228 * 60.00147 * 13 10 9 34 33 H 1.08001 * 119.87352 * 359.97438 * 15 14 13 35 34 H 1.08003 * 119.94203 * 180.23226 * 16 15 14 36 35 H 1.08001 * 120.06003 * 179.76511 * 17 16 15 37 36 H 0.96697 * 114.00143 * 180.02562 * 20 19 18 38 37 H 0.96700 * 113.99674 * 180.02562 * 21 19 18 39 38 H 1.08002 * 120.05804 * 359.96400 * 22 14 13 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 1.2193 0.0000 0.0000 3 8 1.8290 1.0558 0.0000 4 6 1.9728 -1.3052 0.0006 5 7 1.0208 -2.4187 0.0005 6 6 0.9836 -3.4299 -0.8978 7 6 -0.0431 -4.2288 -0.5239 8 6 -0.4963 -5.4936 -1.2065 9 6 -0.5108 -6.6417 -0.1953 10 7 -0.9532 -7.8745 -0.8605 11 1 -1.8818 -7.7417 -1.2320 12 1 -0.3186 -8.0970 -1.6128 13 6 -0.9666 -8.9770 0.1102 14 6 -1.4197 -10.2418 -0.5724 15 6 -2.7644 -10.5663 -0.6029 16 6 -3.1881 -11.7237 -1.2322 17 6 -2.2695 -12.5661 -1.8237 18 6 -0.9128 -12.2468 -1.7914 19 8 1.5188 -12.8742 -2.4273 20 8 -0.2938 -14.3927 -3.1038 21 6 -0.4923 -11.0772 -1.1609 22 7 -0.5763 -3.6748 0.5708 23 7 0.0765 -2.6036 0.8554 24 1 2.5994 -1.3625 0.8906 25 1 2.5995 -1.3633 -0.8894 26 1 1.6413 -3.5716 -1.7426 27 1 -1.4994 -5.3503 -1.6081 28 1 0.1896 -5.7338 -2.0190 29 1 0.4924 -6.7850 0.2063 30 1 -1.1966 -6.4016 0.6172 31 1 0.0368 -9.1203 0.5110 32 1 -1.6518 -8.7370 0.9232 33 1 -3.4863 -9.9120 -0.1369 34 1 -4.2393 -11.9703 -1.2564 35 1 -2.6009 -13.4710 -2.3113 36 1 2.0876 -13.5213 -2.8663 37 1 0.4241 -14.9154 -3.4865 38 1 0.5574 -10.8249 -1.1332 There are 56 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 56 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 REAL300018471102.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 00:17:11 Heat of formation + Delta-G solvation = 212.206455 kcal Electronic energy + Delta-G solvation = -23624.614075 eV Core-core repulsion = 19630.768713 eV Total energy + Delta-G solvation = -3993.845362 eV No. of doubly occupied orbitals = 56 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 293.143 amu Computer time = 0.99 seconds Orbital eigenvalues (eV) -43.97807 -43.27810 -41.25586 -38.30497 -36.17306 -34.76075 -33.71982 -33.66496 -33.37665 -33.16313 -33.04264 -30.74723 -28.86734 -28.37315 -26.15107 -25.08527 -23.97558 -23.04936 -22.23804 -21.78044 -19.77139 -19.36946 -18.96914 -18.73002 -17.94842 -17.55090 -17.03406 -16.90844 -16.39340 -16.18828 -16.10714 -15.71240 -15.49417 -15.46005 -15.18023 -15.08688 -14.92165 -14.84274 -14.59859 -14.47058 -13.89616 -13.76788 -13.48565 -12.57931 -12.12029 -11.92195 -11.84185 -11.72599 -11.67688 -11.64988 -10.90634 -10.50076 -10.04640 -8.81899 -8.68309 -8.36668 -6.82257 -3.72536 -1.84022 -1.50328 -0.55490 0.84933 0.92651 1.08545 1.35028 1.49469 1.60961 1.88274 2.00250 2.05374 2.11032 2.29538 2.48170 2.53600 2.53821 2.62951 2.76423 2.91670 2.94398 3.25225 3.25709 3.44524 3.46708 3.69664 3.78154 3.82268 3.94923 3.96030 3.99579 4.34413 4.59996 5.00377 5.13053 5.18395 5.45415 5.92552 5.97425 6.11585 7.89726 9.31740 9.63773 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.662 6.662 2 C 0.489 3.511 3 O -0.672 6.672 4 C 0.028 3.972 5 N -0.235 5.235 6 C -0.045 4.045 7 C -0.071 4.071 8 C -0.039 4.039 9 C -0.006 4.006 10 N -0.511 5.511 11 H 0.430 0.570 12 H 0.429 0.571 13 C 0.049 3.951 14 C -0.125 4.125 15 C -0.084 4.084 16 C -0.070 4.070 17 C -0.079 4.079 18 C 0.298 3.702 19 O -0.650 6.650 20 O -0.630 6.630 21 C -0.090 4.090 22 N -0.292 5.292 23 N -0.025 5.025 24 H 0.105 0.895 25 H 0.108 0.892 26 H 0.184 0.816 27 H 0.098 0.902 28 H 0.098 0.902 29 H 0.135 0.865 30 H 0.144 0.856 31 H 0.148 0.852 32 H 0.155 0.845 33 H 0.164 0.836 34 H 0.176 0.824 35 H 0.179 0.821 36 H 0.346 0.654 37 H 0.347 0.653 38 H 0.177 0.823 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.821 -34.895 -3.763 36.189 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 -0.575 6.575 2 C 0.320 3.680 3 O -0.586 6.586 4 C -0.095 4.095 5 N -0.027 5.027 6 C -0.199 4.199 7 C -0.210 4.210 8 C -0.078 4.078 9 C -0.127 4.127 10 N 0.000 5.000 11 H 0.262 0.738 12 H 0.260 0.740 13 C -0.073 4.073 14 C -0.126 4.126 15 C -0.103 4.103 16 C -0.088 4.088 17 C -0.097 4.097 18 C 0.285 3.715 19 O -0.479 6.479 20 O -0.459 6.459 21 C -0.108 4.108 22 N -0.159 5.159 23 N -0.006 5.006 24 H 0.124 0.876 25 H 0.126 0.874 26 H 0.201 0.799 27 H 0.117 0.883 28 H 0.116 0.884 29 H 0.153 0.847 30 H 0.162 0.838 31 H 0.166 0.834 32 H 0.172 0.828 33 H 0.182 0.818 34 H 0.193 0.807 35 H 0.196 0.804 36 H 0.182 0.818 37 H 0.184 0.816 38 H 0.194 0.806 Dipole moment (debyes) X Y Z Total from point charges -10.557 -32.970 -1.530 34.653 hybrid contribution 2.409 -2.026 -2.444 3.985 sum -8.148 -34.996 -3.973 36.151 Atomic orbital electron populations 1.90775 1.16727 1.89224 1.60773 1.18073 0.86850 0.85123 0.77931 1.90792 1.73796 1.31550 1.62457 1.24164 0.91922 0.88774 1.04667 1.47341 1.21362 1.17322 1.16688 1.23337 1.04001 0.92137 1.00425 1.20851 0.99547 1.00427 1.00223 1.19947 1.04485 0.88129 0.95269 1.24123 1.07601 0.81160 0.99851 1.44405 1.21067 1.15924 1.18612 0.73803 0.73956 1.22556 1.10606 0.82120 0.92012 1.19317 0.92578 0.96835 1.03893 1.21740 0.94802 0.97522 0.96199 1.21458 1.00075 0.92050 0.95186 1.22022 0.87465 1.02676 0.97505 1.28645 0.72329 0.78488 0.92068 1.93392 1.28468 1.45219 1.80803 1.93433 1.26961 1.44803 1.80713 1.21438 1.03761 0.90504 0.95073 1.75007 1.22805 1.04121 1.13919 1.78508 0.97456 1.10123 1.14533 0.87647 0.87395 0.79897 0.88341 0.88381 0.84665 0.83810 0.83373 0.82757 0.81801 0.80716 0.80395 0.81781 0.81643 0.80618 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.66 -15.92 16.57 -20.23 -0.34 -16.25 16 2 C 0.49 10.07 8.07 36.01 0.29 10.36 16 3 O -0.67 -16.53 18.00 -20.23 -0.36 -16.89 16 4 C 0.03 0.31 7.02 -5.19 -0.04 0.27 16 5 N -0.24 -1.95 3.20 -62.44 -0.20 -2.15 16 6 C -0.05 -0.06 11.49 -17.05 -0.20 -0.26 16 7 C -0.07 0.15 6.50 -82.77 -0.54 -0.38 16 8 C -0.04 0.50 6.02 -27.88 -0.17 0.34 16 9 C -0.01 0.11 5.35 -3.83 -0.02 0.09 16 10 N -0.51 12.68 1.74 -115.06 -0.20 12.48 16 11 H 0.43 -11.55 8.67 -39.30 -0.34 -11.89 16 12 H 0.43 -11.34 8.66 -39.29 -0.34 -11.68 16 13 C 0.05 -1.14 5.50 -4.98 -0.03 -1.17 16 14 C -0.13 2.42 5.35 -104.67 -0.56 1.86 16 15 C -0.08 1.57 9.70 -39.48 -0.38 1.18 16 16 C -0.07 1.09 10.03 -39.63 -0.40 0.69 16 17 C -0.08 0.91 9.75 -39.25 -0.38 0.53 16 18 C 0.30 -2.80 9.80 -38.73 -0.38 -3.18 16 19 O -0.65 0.23 17.25 -57.73 -1.00 -0.76 16 20 O -0.63 -0.32 17.25 -57.73 -1.00 -1.32 16 21 C -0.09 1.31 9.40 -39.25 -0.37 0.94 16 22 N -0.29 -1.17 12.40 33.29 0.41 -0.76 16 23 N -0.03 -0.25 12.13 60.35 0.73 0.48 16 24 H 0.11 0.97 8.14 -51.93 -0.42 0.54 16 25 H 0.11 0.79 8.07 -51.93 -0.42 0.37 16 26 H 0.18 -0.56 8.06 -52.49 -0.42 -0.98 16 27 H 0.10 -1.36 8.14 -51.93 -0.42 -1.78 16 28 H 0.10 -1.54 8.12 -51.93 -0.42 -1.96 16 29 H 0.14 -2.57 8.14 -51.92 -0.42 -2.99 16 30 H 0.14 -2.56 8.14 -51.93 -0.42 -2.98 16 31 H 0.15 -3.50 8.08 -51.93 -0.42 -3.92 16 32 H 0.15 -3.77 8.08 -51.93 -0.42 -4.19 16 33 H 0.16 -3.50 8.06 -52.49 -0.42 -3.93 16 34 H 0.18 -2.96 8.06 -52.48 -0.42 -3.39 16 35 H 0.18 -1.81 7.77 -52.49 -0.41 -2.22 16 36 H 0.35 -0.66 8.90 45.56 0.41 -0.25 16 37 H 0.35 -0.54 8.90 45.56 0.41 -0.13 16 38 H 0.18 -2.62 7.77 -52.49 -0.41 -3.03 16 LS Contribution 342.29 15.07 5.16 5.16 Total: 0.00 -57.87 342.29 -5.28 -63.15 By element: Atomic # 1 Polarization: -49.09 SS G_CDS: -5.33 Total: -54.42 kcal Atomic # 6 Polarization: 14.44 SS G_CDS: -3.17 Total: 11.27 kcal Atomic # 7 Polarization: 9.31 SS G_CDS: 0.74 Total: 10.05 kcal Atomic # 8 Polarization: -32.53 SS G_CDS: -2.69 Total: -35.22 kcal Total LS contribution 5.16 Total: 5.16 kcal Total: -57.87 -5.28 -63.15 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. REAL300018471102.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 275.359 kcal (2) G-P(sol) polarization free energy of solvation -57.872 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 217.487 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.281 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -63.153 kcal (6) G-S(sol) free energy of system = (1) + (5) 212.206 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.00 seconds