Wall clock time and date at job start Fri Jan 17 2020 01:29:37 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 1.21924 * 1 3 3 O 1.21917 * 120.00005 * 2 1 4 4 C 1.50696 * 119.99723 * 179.97438 * 2 1 3 5 5 C 1.56167 * 116.61706 * 61.01867 * 4 2 1 6 6 C 1.54710 * 103.85095 * 163.68980 * 5 4 2 7 7 C 1.55925 * 104.50642 * 358.54442 * 6 5 4 8 8 C 1.52993 * 115.65168 * 199.51181 * 7 6 5 9 9 N 1.46905 * 109.46856 * 303.98762 * 8 7 6 10 10 H 1.00904 * 109.46595 * 299.99527 * 9 8 7 11 11 H 1.00894 * 109.47240 * 59.99660 * 9 8 7 12 12 C 1.46897 * 109.47064 * 179.97438 * 9 8 7 13 13 C 1.50700 * 109.47358 * 179.97438 * 12 9 8 14 14 C 1.38370 * 119.87976 * 269.72677 * 13 12 9 15 15 C 1.37969 * 120.12502 * 179.76078 * 14 13 12 16 16 C 1.39400 * 119.87605 * 0.53100 * 15 14 13 17 Xx 1.56997 * 120.12306 * 179.70144 * 16 15 14 18 17 O 1.41990 * 119.99906 * 180.02562 * 17 16 15 19 18 O 1.42005 * 119.99948 * 0.02562 * 17 16 15 20 19 C 1.39385 * 119.75337 * 359.72275 * 16 15 14 21 20 C 1.37980 * 119.88095 * 0.02562 * 20 16 15 22 21 C 1.57058 * 100.74034 * 326.15612 * 7 6 5 23 22 O 1.48978 * 103.84265 * 70.61105 * 7 6 5 24 23 C 1.44031 * 107.65317 * 290.10228 * 23 7 6 25 24 H 1.08996 * 110.55385 * 45.09420 * 5 4 2 26 25 H 1.09002 * 110.67221 * 282.33807 * 5 4 2 27 26 H 1.09002 * 110.45157 * 117.33766 * 6 5 4 28 27 H 1.08996 * 110.44732 * 239.75379 * 6 5 4 29 28 H 1.08999 * 109.47382 * 63.98257 * 8 7 6 30 29 H 1.08999 * 109.47608 * 183.98543 * 8 7 6 31 30 H 1.08999 * 109.47343 * 299.99599 * 12 9 8 32 31 H 1.08999 * 109.47438 * 59.99757 * 12 9 8 33 32 H 1.08000 * 119.93694 * 0.02562 * 14 13 12 34 33 H 1.07997 * 120.06792 * 180.23545 * 15 14 13 35 34 H 0.96701 * 114.00389 * 179.97438 * 18 17 16 36 35 H 0.96693 * 113.99828 * 180.02562 * 19 17 16 37 36 H 1.07998 * 120.06388 * 180.02562 * 20 16 15 38 37 H 1.07995 * 119.93760 * 180.02562 * 21 20 16 39 38 H 1.09000 * 112.20136 * 298.30241 * 22 7 6 40 39 H 1.08998 * 112.29946 * 171.13180 * 22 7 6 41 40 H 1.08996 * 110.23506 * 240.07099 * 24 23 7 42 41 H 1.08998 * 110.30830 * 118.13500 * 24 23 7 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 -1.3051 0.0006 5 6 1.7366 -2.2498 -1.2203 6 6 2.9156 -3.2490 -1.1489 7 6 3.7528 -2.7780 0.0793 8 6 5.1998 -3.2729 0.1236 9 7 5.2176 -4.7404 0.0571 10 1 4.7086 -5.1187 0.8419 11 1 4.7846 -5.0434 -0.8023 12 6 6.6070 -5.2156 0.0990 13 6 6.6253 -6.7209 0.0314 14 6 6.5847 -7.4639 1.1980 15 6 6.5963 -8.8424 1.1418 16 6 6.6602 -9.4865 -0.0928 17 8 6.7464 -11.7082 -1.4220 18 8 6.6337 -11.8198 1.0323 19 6 6.7062 -8.7331 -1.2645 20 6 6.6888 -7.3551 -1.1968 21 6 3.5431 -1.2236 -0.0021 22 8 2.8962 -3.1237 1.2482 23 6 1.7603 -2.2383 1.2342 24 1 1.7689 -1.6858 -2.1525 25 1 0.7853 -2.7731 -1.1237 26 1 2.5468 -4.2627 -0.9923 27 1 3.5132 -3.1984 -2.0590 28 1 5.7497 -2.8642 -0.7241 29 1 5.6676 -2.9456 1.0521 30 1 7.1565 -4.8068 -0.7490 31 1 7.0752 -4.8882 1.0272 32 1 6.5396 -6.9638 2.1542 33 1 6.5608 -9.4214 2.0528 34 1 6.7548 -12.6734 -1.3643 35 1 6.6513 -12.7758 0.8884 36 1 6.7553 -9.2269 -2.2237 37 1 6.7240 -6.7704 -2.1042 38 1 3.9337 -0.8034 -0.9289 39 1 3.9318 -0.7073 0.8756 40 1 1.7296 -1.6499 2.1512 41 1 0.8379 -2.8080 1.1215 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300018692300.mol2 42 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 01:29:37 Heat of formation + Delta-G solvation = 81.201385 kcal Electronic energy + Delta-G solvation = -25419.162659 eV Core-core repulsion = 21425.458172 eV Total energy + Delta-G solvation = -3993.704487 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 294.157 amu Computer time = 0.78 seconds Orbital eigenvalues (eV) -43.40841 -41.88424 -40.70778 -37.81230 -34.98413 -34.48821 -33.80969 -33.50503 -33.42359 -32.94545 -31.84248 -30.00162 -28.48622 -27.16925 -25.38918 -25.07994 -23.94598 -22.59819 -21.78424 -21.16618 -20.01933 -19.11276 -18.25654 -17.88664 -17.55645 -17.54064 -17.30698 -16.75947 -16.37351 -16.14933 -16.05438 -15.47311 -15.42781 -15.20603 -15.01380 -14.97485 -14.85978 -14.37936 -14.22115 -13.98079 -13.87910 -13.70203 -13.24425 -12.89143 -12.59318 -12.30896 -11.85182 -11.71795 -11.71223 -11.62477 -11.61136 -11.11984 -10.54673 -10.39552 -8.80608 -8.67342 -8.35408 -6.71301 -3.61515 -1.81973 -1.35516 -0.48307 0.91308 1.14470 1.34722 1.54399 1.79464 2.02599 2.11916 2.15244 2.34404 2.37861 2.50033 2.65876 2.67644 2.75808 3.06166 3.21724 3.24253 3.26949 3.38078 3.40379 3.62806 3.72001 3.84301 3.91456 3.96661 4.01358 4.28844 4.31215 4.53026 4.67824 4.85471 4.93509 5.00582 5.10819 5.16246 5.42662 5.53512 5.63863 6.03548 6.22495 9.38776 9.74139 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.678 6.678 2 C 0.519 3.481 3 O -0.680 6.680 4 C -0.146 4.146 5 C -0.105 4.105 6 C -0.147 4.147 7 C 0.032 3.968 8 C 0.038 3.962 9 N -0.511 5.511 10 H 0.436 0.564 11 H 0.428 0.572 12 C 0.046 3.954 13 C -0.159 4.159 14 C -0.050 4.050 15 C -0.106 4.106 16 C 0.325 3.675 17 O -0.639 6.639 18 O -0.637 6.637 19 C -0.107 4.107 20 C -0.051 4.051 21 C -0.105 4.105 22 O -0.392 6.392 23 C 0.072 3.928 24 H 0.074 0.926 25 H 0.076 0.924 26 H 0.073 0.927 27 H 0.076 0.924 28 H 0.150 0.850 29 H 0.144 0.856 30 H 0.149 0.851 31 H 0.149 0.851 32 H 0.171 0.829 33 H 0.180 0.820 34 H 0.346 0.654 35 H 0.346 0.654 36 H 0.180 0.820 37 H 0.171 0.829 38 H 0.091 0.909 39 H 0.087 0.913 40 H 0.075 0.925 41 H 0.080 0.920 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 20.596 -17.247 -0.936 26.880 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 -0.592 6.592 2 C 0.352 3.648 3 O -0.595 6.595 4 C -0.148 4.148 5 C -0.143 4.143 6 C -0.185 4.185 7 C -0.008 4.008 8 C -0.084 4.084 9 N -0.002 5.002 10 H 0.269 0.731 11 H 0.261 0.739 12 C -0.075 4.075 13 C -0.160 4.160 14 C -0.068 4.068 15 C -0.124 4.124 16 C 0.311 3.689 17 O -0.468 6.468 18 O -0.466 6.466 19 C -0.124 4.124 20 C -0.070 4.070 21 C -0.143 4.143 22 O -0.313 6.313 23 C -0.004 4.004 24 H 0.092 0.908 25 H 0.094 0.906 26 H 0.091 0.909 27 H 0.095 0.905 28 H 0.168 0.832 29 H 0.162 0.838 30 H 0.167 0.833 31 H 0.167 0.833 32 H 0.189 0.811 33 H 0.197 0.803 34 H 0.182 0.818 35 H 0.182 0.818 36 H 0.197 0.803 37 H 0.188 0.812 38 H 0.109 0.891 39 H 0.106 0.894 40 H 0.093 0.907 41 H 0.098 0.902 Dipole moment (debyes) X Y Z Total from point charges 20.658 -15.415 -0.690 25.784 hybrid contribution -0.200 -2.848 -0.218 2.863 sum 20.458 -18.262 -0.908 27.438 Atomic orbital electron populations 1.90730 1.17241 1.89675 1.61594 1.17310 0.85964 0.84350 0.77172 1.90708 1.73948 1.32920 1.61894 1.25453 0.94650 1.00852 0.93894 1.22497 0.96838 0.95506 0.99440 1.23274 0.98751 1.00525 0.95951 1.24836 0.87369 0.99702 0.88868 1.23458 0.99429 0.74705 1.10790 1.44393 1.16607 1.17358 1.21800 0.73098 0.73940 1.22529 0.81140 0.92122 1.11745 1.19904 1.07703 0.94029 0.94333 1.21220 0.96737 0.89331 0.99515 1.21708 0.99029 0.92441 0.99197 1.29069 0.99102 0.47992 0.92726 1.93429 1.99820 1.24194 1.29328 1.93429 1.99817 1.24244 1.29154 1.21695 0.99130 0.90839 1.00761 1.21199 0.96982 0.90271 0.98522 1.23836 0.97924 0.88533 1.03983 1.89325 1.36695 1.58864 1.46421 1.23478 0.86743 0.90787 0.99345 0.90751 0.90560 0.90877 0.90529 0.83219 0.83759 0.83347 0.83311 0.81136 0.80296 0.81778 0.81766 0.80313 0.81198 0.89064 0.89399 0.90654 0.90233 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 -0.68 -15.23 18.00 -20.23 -0.36 -15.60 16 2 C 0.52 9.34 7.51 36.00 0.27 9.61 16 3 O -0.68 -14.70 17.46 -20.22 -0.35 -15.05 16 4 C -0.15 -1.06 1.43 -149.97 -0.22 -1.27 16 5 C -0.11 -0.28 5.93 -24.13 -0.14 -0.43 16 6 C -0.15 0.95 5.14 -24.27 -0.12 0.83 16 7 C 0.03 -0.24 1.61 -86.86 -0.14 -0.38 16 8 C 0.04 -0.65 5.51 -3.82 -0.02 -0.67 16 9 N -0.51 11.17 1.72 -115.06 -0.20 10.97 16 10 H 0.44 -9.57 8.67 -39.29 -0.34 -9.91 16 11 H 0.43 -9.85 7.83 -39.30 -0.31 -10.16 16 12 C 0.05 -1.05 5.50 -4.98 -0.03 -1.08 16 13 C -0.16 2.96 5.36 -104.52 -0.56 2.40 16 14 C -0.05 0.80 9.68 -39.63 -0.38 0.42 16 15 C -0.11 1.15 9.75 -39.25 -0.38 0.77 16 16 C 0.32 -2.40 9.80 -38.72 -0.38 -2.78 16 17 O -0.64 -1.18 17.25 -57.73 -1.00 -2.18 16 18 O -0.64 -1.22 17.25 -57.73 -1.00 -2.21 16 19 C -0.11 1.18 9.75 -39.25 -0.38 0.79 16 20 C -0.05 0.85 9.68 -39.63 -0.38 0.46 16 21 C -0.10 -0.07 5.71 -22.22 -0.13 -0.19 16 22 O -0.39 1.24 11.27 -35.23 -0.40 0.85 16 23 C 0.07 0.29 6.75 38.84 0.26 0.55 16 24 H 0.07 0.31 8.14 -51.93 -0.42 -0.11 16 25 H 0.08 0.30 7.88 -51.93 -0.41 -0.11 16 26 H 0.07 -0.63 8.14 -51.93 -0.42 -1.06 16 27 H 0.08 -0.73 8.14 -51.93 -0.42 -1.15 16 28 H 0.15 -2.93 8.14 -51.93 -0.42 -3.35 16 29 H 0.14 -2.61 8.14 -51.93 -0.42 -3.04 16 30 H 0.15 -3.62 8.08 -51.93 -0.42 -4.04 16 31 H 0.15 -3.55 8.08 -51.93 -0.42 -3.97 16 32 H 0.17 -3.24 8.06 -52.49 -0.42 -3.66 16 33 H 0.18 -1.70 7.77 -52.49 -0.41 -2.11 16 34 H 0.35 -0.08 8.90 45.56 0.41 0.33 16 35 H 0.35 -0.07 8.90 45.56 0.41 0.34 16 36 H 0.18 -1.75 7.77 -52.49 -0.41 -2.16 16 37 H 0.17 -3.34 8.06 -52.49 -0.42 -3.77 16 38 H 0.09 0.03 8.14 -51.93 -0.42 -0.39 16 39 H 0.09 0.17 8.14 -51.93 -0.42 -0.26 16 40 H 0.08 0.45 8.14 -51.93 -0.42 0.02 16 41 H 0.08 0.35 7.84 -51.93 -0.41 -0.05 16 LS Contribution 345.04 15.07 5.20 5.20 Total: 0.00 -50.22 345.04 -7.38 -57.60 By element: Atomic # 1 Polarization: -42.07 SS G_CDS: -6.54 Total: -48.61 kcal Atomic # 6 Polarization: 11.77 SS G_CDS: -2.74 Total: 9.03 kcal Atomic # 7 Polarization: 11.17 SS G_CDS: -0.20 Total: 10.97 kcal Atomic # 8 Polarization: -31.08 SS G_CDS: -3.11 Total: -34.19 kcal Total LS contribution 5.20 Total: 5.20 kcal Total: -50.22 -7.38 -57.60 kcal The number of atoms in the molecule is 41 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. REAL300018692300.mol2 42 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 138.801 kcal (2) G-P(sol) polarization free energy of solvation -50.221 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 88.580 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.379 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -57.600 kcal (6) G-S(sol) free energy of system = (1) + (5) 81.201 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.78 seconds