Wall clock time and date at job start Fri Jan 17 2020 00:17:00 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 1.21916 * 1 3 3 O 1.21924 * 120.00730 * 2 1 4 4 C 1.50707 * 120.00038 * 179.97438 * 2 1 3 5 5 N 1.46502 * 109.46638 * 0.02562 * 4 2 1 6 6 C 1.35322 * 125.86299 * 124.71600 * 5 4 2 7 7 C 1.35351 * 106.16806 * 180.26356 * 6 5 4 8 8 C 1.50701 * 126.74701 * 180.02562 * 7 6 5 9 9 C 1.53005 * 109.47104 * 124.99900 * 8 7 6 10 10 N 1.46899 * 109.47274 * 180.02562 * 9 8 7 11 11 H 1.00907 * 109.46704 * 300.00190 * 10 9 8 12 12 H 1.00901 * 109.46689 * 60.00134 * 10 9 8 13 13 C 1.46898 * 109.47271 * 180.02562 * 10 9 8 14 14 C 1.50701 * 109.47101 * 179.97438 * 13 10 9 15 15 C 1.38368 * 119.87575 * 269.72229 * 14 13 10 16 16 C 1.37980 * 120.11769 * 179.76830 * 15 14 13 17 17 C 1.39380 * 119.87578 * 0.52985 * 16 15 14 18 Xx 1.57004 * 120.12134 * 179.70004 * 17 16 15 19 18 O 1.41994 * 120.00183 * 180.02562 * 18 17 16 20 19 O 1.42001 * 119.99860 * 0.02817 * 18 17 16 21 20 C 1.39390 * 119.76162 * 359.72781 * 17 16 15 22 21 C 1.37972 * 119.87611 * 359.97438 * 21 17 16 23 22 N 1.33769 * 106.50107 * 0.02562 * 7 6 5 24 23 N 1.28629 * 108.88659 * 359.97438 * 23 7 6 25 24 H 1.08994 * 109.47538 * 240.00183 * 4 2 1 26 25 H 1.09002 * 109.47049 * 119.99864 * 4 2 1 27 26 H 1.07991 * 126.91601 * 0.22443 * 6 5 4 28 27 H 1.08999 * 109.47641 * 244.99749 * 8 7 6 29 28 H 1.09006 * 109.47292 * 5.00067 * 8 7 6 30 29 H 1.08999 * 109.46748 * 300.00396 * 9 8 7 31 30 H 1.08997 * 109.46774 * 59.99787 * 9 8 7 32 31 H 1.08999 * 109.46688 * 300.00313 * 13 10 9 33 32 H 1.09006 * 109.46974 * 59.99852 * 13 10 9 34 33 H 1.07994 * 119.94260 * 0.02562 * 15 14 13 35 34 H 1.08000 * 120.05758 * 180.24299 * 16 15 14 36 35 H 0.96705 * 114.00061 * 180.02562 * 19 18 17 37 36 H 0.96704 * 113.99742 * 179.97438 * 20 18 17 38 37 H 1.07998 * 120.06603 * 180.02562 * 21 17 16 39 38 H 1.08002 * 119.94489 * 180.02562 * 22 21 17 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 1.8289 1.0558 0.0000 4 6 1.9727 -1.3052 0.0006 5 7 1.0206 -2.4186 0.0005 6 6 0.9804 -3.4273 -0.9008 7 6 -0.0491 -4.2237 -0.5295 8 6 -0.5056 -5.4856 -1.2152 9 6 -0.5247 -6.6359 -0.2065 10 7 -0.9691 -7.8661 -0.8750 11 1 -1.8969 -7.7300 -1.2477 12 1 -0.3339 -8.0886 -1.6268 13 6 -0.9880 -8.9704 0.0936 14 6 -1.4445 -10.2323 -0.5921 15 6 -2.7906 -10.5507 -0.6247 16 6 -3.2146 -11.7024 -1.2553 17 6 -2.2829 -12.5512 -1.8505 18 8 -1.8070 -14.7300 -3.1686 19 8 -4.1397 -14.1934 -2.6033 20 6 -0.9276 -12.2282 -1.8100 21 6 -0.5153 -11.0709 -1.1821 22 7 -0.5816 -3.6704 0.5658 23 7 0.0749 -2.6024 0.8541 24 1 2.5993 -1.3626 0.8905 25 1 2.5993 -1.3633 -0.8894 26 1 1.6371 -3.5680 -1.7464 27 1 -1.5079 -5.3385 -1.6174 28 1 0.1803 -5.7262 -2.0276 29 1 0.4777 -6.7830 0.1957 30 1 -1.2104 -6.3953 0.6059 31 1 0.0141 -9.1174 0.4965 32 1 -1.6744 -8.7298 0.9055 33 1 -3.5112 -9.8946 -0.1594 34 1 -4.2659 -11.9480 -1.2836 35 1 -2.1941 -15.5136 -3.5825 36 1 -4.3350 -15.0211 -3.0636 37 1 -0.2015 -12.8822 -2.2700 38 1 0.5345 -10.8194 -1.1504 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 REAL300018471101.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 00:17:00 Heat of formation + Delta-G solvation = 212.286299 kcal Electronic energy + Delta-G solvation = -23468.148554 eV Core-core repulsion = 19474.306654 eV Total energy + Delta-G solvation = -3993.841900 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 = 0.79 seconds Orbital eigenvalues (eV) -43.99771 -43.28647 -41.26164 -38.32085 -36.12087 -34.63142 -33.88438 -33.63767 -33.43425 -33.38015 -33.01163 -30.65479 -28.70901 -28.21466 -26.15566 -25.45695 -23.93742 -23.07094 -22.28379 -21.81815 -19.91925 -19.38920 -18.97755 -17.94995 -17.91350 -17.57238 -17.38794 -16.96964 -16.43173 -16.20987 -16.14363 -15.84347 -15.50400 -15.47371 -15.17622 -15.12036 -15.05032 -14.87723 -14.57212 -14.43411 -13.79845 -13.76710 -13.50513 -12.59665 -12.13818 -11.92573 -11.78934 -11.69667 -11.67992 -11.66596 -10.92697 -10.46243 -10.06766 -8.83256 -8.69649 -8.38089 -6.77885 -3.68219 -1.89506 -1.43308 -0.57661 0.83306 0.91013 1.10256 1.34159 1.47437 1.60365 1.87790 1.99879 2.03134 2.07959 2.28388 2.31136 2.50327 2.55670 2.63197 2.77781 2.90846 3.14603 3.22540 3.30519 3.33056 3.44223 3.55524 3.76239 3.89703 3.93722 3.94096 3.97494 4.32038 4.58248 4.98493 5.11343 5.16448 5.43662 5.95407 5.96845 6.15828 7.87943 9.30453 9.62336 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 -0.236 5.236 6 C -0.046 4.046 7 C -0.071 4.071 8 C -0.039 4.039 9 C -0.005 4.005 10 N -0.510 5.510 11 H 0.430 0.570 12 H 0.428 0.572 13 C 0.048 3.952 14 C -0.159 4.159 15 C -0.051 4.051 16 C -0.106 4.106 17 C 0.324 3.676 18 O -0.638 6.638 19 O -0.636 6.636 20 C -0.107 4.107 21 C -0.052 4.052 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 0.143 0.857 31 H 0.148 0.852 32 H 0.149 0.851 33 H 0.172 0.828 34 H 0.180 0.820 35 H 0.346 0.654 36 H 0.346 0.654 37 H 0.179 0.821 38 H 0.170 0.830 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.394 -33.362 -3.674 33.649 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 -0.211 4.211 8 C -0.078 4.078 9 C -0.127 4.127 10 N 0.001 4.999 11 H 0.262 0.738 12 H 0.259 0.741 13 C -0.074 4.074 14 C -0.160 4.160 15 C -0.069 4.069 16 C -0.124 4.124 17 C 0.310 3.690 18 O -0.468 6.468 19 O -0.466 6.466 20 C -0.124 4.124 21 C -0.070 4.070 22 N -0.158 5.158 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 0.116 0.884 28 H 0.116 0.884 29 H 0.153 0.847 30 H 0.161 0.839 31 H 0.166 0.834 32 H 0.167 0.833 33 H 0.189 0.811 34 H 0.197 0.803 35 H 0.183 0.817 36 H 0.183 0.817 37 H 0.197 0.803 38 H 0.188 0.812 Dipole moment (debyes) X Y Z Total from point charges -2.741 -31.114 -1.399 31.266 hybrid contribution 0.178 -2.516 -2.494 3.547 sum -2.563 -33.630 -3.894 33.951 Atomic orbital electron populations 1.90774 1.16724 1.89209 1.60748 1.18076 0.86857 0.85129 0.77951 1.90794 1.73789 1.31542 1.62460 1.24168 0.91930 0.88772 1.04655 1.47357 1.21341 1.17387 1.16652 1.23330 1.03983 0.92273 1.00336 1.20854 0.99459 1.00533 1.00232 1.19946 1.04467 0.88167 0.95250 1.24112 1.07499 0.81315 0.99798 1.44398 1.21049 1.15929 1.18561 0.73796 0.74062 1.22508 1.10302 0.82464 0.92153 1.19918 0.94332 0.98046 1.03671 1.21231 0.95284 0.94133 0.96248 1.21717 1.04331 0.90709 0.95644 1.29073 0.88744 0.63045 0.88125 1.93425 1.29178 1.43513 1.80643 1.93427 1.29186 1.43391 1.80563 1.21701 0.94148 0.97084 0.99514 1.21199 1.01026 0.90329 0.94471 1.75007 1.22750 1.04202 1.13876 1.78511 0.97301 1.10150 1.14623 0.87647 0.87402 0.79915 0.88358 0.88405 0.84705 0.83861 0.83427 0.83275 0.81117 0.80304 0.81735 0.81708 0.80347 0.81235 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -15.74 16.57 -20.22 -0.34 -16.07 16 2 C 0.49 9.93 8.07 36.01 0.29 10.22 16 3 O -0.67 -16.35 18.00 -20.23 -0.36 -16.71 16 4 C 0.03 0.30 7.02 -5.19 -0.04 0.26 16 5 N -0.24 -1.86 3.20 -62.44 -0.20 -2.06 16 6 C -0.05 -0.04 11.49 -17.04 -0.20 -0.23 16 7 C -0.07 0.19 6.50 -82.78 -0.54 -0.35 16 8 C -0.04 0.53 6.02 -27.88 -0.17 0.36 16 9 C -0.01 0.11 5.35 -3.82 -0.02 0.09 16 10 N -0.51 13.13 1.74 -115.06 -0.20 12.93 16 11 H 0.43 -11.72 8.66 -39.29 -0.34 -12.06 16 12 H 0.43 -11.95 8.67 -39.29 -0.34 -12.29 16 13 C 0.05 -1.16 5.50 -4.98 -0.03 -1.18 16 14 C -0.16 3.23 5.36 -104.52 -0.56 2.67 16 15 C -0.05 0.90 9.68 -39.63 -0.38 0.51 16 16 C -0.11 1.30 9.75 -39.25 -0.38 0.91 16 17 C 0.32 -2.80 9.80 -38.73 -0.38 -3.18 16 18 O -0.64 -0.57 17.25 -57.73 -1.00 -1.57 16 19 O -0.64 -0.61 17.25 -57.73 -1.00 -1.61 16 20 C -0.11 1.32 9.75 -39.25 -0.38 0.94 16 21 C -0.05 0.94 9.68 -39.63 -0.38 0.55 16 22 N -0.29 -1.08 12.40 33.29 0.41 -0.66 16 23 N -0.02 -0.24 12.12 60.35 0.73 0.49 16 24 H 0.11 0.93 8.14 -51.93 -0.42 0.50 16 25 H 0.11 0.74 8.07 -51.93 -0.42 0.32 16 26 H 0.18 -0.67 8.06 -52.49 -0.42 -1.09 16 27 H 0.10 -1.39 8.14 -51.93 -0.42 -1.81 16 28 H 0.10 -1.62 8.12 -51.93 -0.42 -2.04 16 29 H 0.13 -2.69 8.14 -51.93 -0.42 -3.12 16 30 H 0.14 -2.60 8.14 -51.93 -0.42 -3.03 16 31 H 0.15 -3.72 8.08 -51.93 -0.42 -4.14 16 32 H 0.15 -3.69 8.08 -51.93 -0.42 -4.11 16 33 H 0.17 -3.51 8.06 -52.49 -0.42 -3.94 16 34 H 0.18 -1.92 7.77 -52.49 -0.41 -2.33 16 35 H 0.35 -0.38 8.90 45.56 0.41 0.02 16 36 H 0.35 -0.37 8.90 45.56 0.41 0.04 16 37 H 0.18 -1.96 7.77 -52.49 -0.41 -2.37 16 38 H 0.17 -3.59 8.06 -52.49 -0.42 -4.01 16 LS Contribution 342.28 15.07 5.16 5.16 Total: 0.00 -58.69 342.28 -5.28 -63.98 By element: Atomic # 1 Polarization: -50.11 SS G_CDS: -5.33 Total: -55.44 kcal Atomic # 6 Polarization: 14.74 SS G_CDS: -3.17 Total: 11.57 kcal Atomic # 7 Polarization: 9.95 SS G_CDS: 0.74 Total: 10.70 kcal Atomic # 8 Polarization: -33.27 SS G_CDS: -2.69 Total: -35.96 kcal Total LS contribution 5.16 Total: 5.16 kcal Total: -58.69 -5.28 -63.98 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. REAL300018471101.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 276.263 kcal (2) G-P(sol) polarization free energy of solvation -58.695 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 217.569 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.282 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -63.977 kcal (6) G-S(sol) free energy of system = (1) + (5) 212.286 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.79 seconds