Wall clock time and date at job start Fri Jan 17 2020 00:14:58 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 1.22340 * 1 3 3 O 1.22347 * 119.99979 * 2 1 4 4 C 1.47243 * 120.00091 * 179.97438 * 2 1 3 5 5 C 1.40261 * 119.83679 * 180.02562 * 4 2 1 6 6 C 1.36290 * 120.25661 * 180.02562 * 5 4 2 7 7 C 1.39702 * 119.92539 * 359.97438 * 6 5 4 8 8 C 1.46538 * 134.13939 * 180.27737 * 7 6 5 9 9 C 1.34233 * 106.22342 * 180.11671 * 8 7 6 10 10 C 1.50703 * 124.90800 * 179.86690 * 9 8 7 11 11 C 1.53001 * 109.47309 * 89.72064 * 10 9 8 12 12 N 1.46902 * 109.47158 * 180.02562 * 11 10 9 13 13 H 1.00900 * 109.46913 * 60.00470 * 12 11 10 14 14 H 1.00901 * 109.47118 * 300.00307 * 12 11 10 15 15 C 1.46900 * 109.46933 * 180.02562 * 12 11 10 16 16 C 1.50694 * 109.47048 * 179.97438 * 15 12 11 17 17 C 1.37959 * 120.06305 * 260.00348 * 16 15 12 18 18 C 1.38392 * 120.12322 * 180.29735 * 17 16 15 19 19 C 1.38351 * 120.24299 * 359.44539 * 18 17 16 20 20 C 1.38000 * 120.12009 * 0.55025 * 19 18 17 21 21 C 1.39375 * 119.87762 * 359.72903 * 20 19 18 22 Xx 1.56999 * 120.11777 * 180.02562 * 21 20 19 23 22 O 1.42001 * 119.99335 * 179.97438 * 22 21 20 24 23 O 1.41992 * 120.00302 * 359.97438 * 22 21 20 25 24 O 1.34308 * 110.18733 * 359.60441 * 9 8 7 26 25 C 1.34889 * 110.86256 * 0.26174 * 25 9 8 27 26 C 1.38419 * 133.33609 * 179.97438 * 26 25 9 28 27 H 1.08003 * 119.87682 * 359.97196 * 5 4 2 29 28 H 1.07997 * 120.03639 * 179.97438 * 6 5 4 30 29 H 1.07994 * 126.88496 * 359.97438 * 8 7 6 31 30 H 1.09006 * 109.46803 * 329.72301 * 10 9 8 32 31 H 1.08997 * 109.47247 * 209.72870 * 10 9 8 33 32 H 1.09006 * 109.46994 * 60.00354 * 11 10 9 34 33 H 1.08997 * 109.46892 * 300.00709 * 11 10 9 35 34 H 1.09006 * 109.47246 * 60.00113 * 15 12 11 36 35 H 1.08997 * 109.46865 * 300.00330 * 15 12 11 37 36 H 1.08002 * 119.93511 * 0.02562 * 17 16 15 38 37 H 1.07998 * 119.87865 * 179.69847 * 18 17 16 39 38 H 1.07997 * 119.94223 * 180.27588 * 19 18 17 40 39 H 1.08003 * 120.06313 * 179.70126 * 20 19 18 41 40 H 0.96707 * 113.99586 * 180.02562 * 23 22 21 42 41 H 0.96705 * 113.99835 * 180.02562 * 24 22 21 43 42 H 1.07993 * 120.15096 * 0.02966 * 27 26 25 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 1.2234 0.0000 0.0000 3 8 1.8351 1.0596 0.0000 4 6 1.9596 -1.2751 0.0006 5 6 3.3622 -1.2711 0.0011 6 6 4.0523 -2.4464 0.0011 7 6 3.3611 -3.6605 0.0011 8 6 3.7701 -5.0676 0.0062 9 6 2.6372 -5.7875 0.0005 10 6 2.5720 -7.2931 0.0000 11 6 2.5499 -7.8031 1.4423 12 7 2.4870 -9.2708 1.4418 13 1 3.2959 -9.6419 0.9662 14 1 1.6497 -9.5714 0.9658 15 6 2.4652 -9.7605 2.8266 16 6 2.4000 -11.2660 2.8261 17 6 1.1953 -11.9057 3.0326 18 6 1.1351 -13.2883 3.0384 19 6 2.2793 -14.0365 2.8262 20 6 3.4897 -13.4071 2.6186 21 6 3.5572 -12.0150 2.6174 22 8 4.9967 -9.8745 2.3799 23 8 6.1081 -12.0584 2.1687 24 8 1.5699 -4.9720 0.0012 25 6 1.9535 -3.6788 0.0015 26 6 1.2583 -2.4818 0.0017 27 1 3.8976 -0.3331 0.0007 28 1 5.1323 -2.4392 0.0011 29 1 4.7805 -5.4489 0.0110 30 1 3.4456 -7.6943 -0.5139 31 1 1.6673 -7.6174 -0.5141 32 1 1.6764 -7.4019 1.9563 33 1 3.4547 -7.4787 1.9563 34 1 1.5912 -9.3595 3.3401 35 1 3.3695 -9.4357 3.3411 36 1 0.2982 -11.3264 3.1943 37 1 0.1908 -13.7850 3.2053 38 1 2.2260 -15.1152 2.8274 39 1 4.3832 -13.9921 2.4577 40 1 5.8840 -9.5220 2.2261 41 1 6.9041 -11.5263 2.0331 42 1 0.1784 -2.4817 0.0021 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300018457575.mol2 43 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 00:14:58 Heat of formation + Delta-G solvation = 143.690295 kcal Electronic energy + Delta-G solvation = -28059.595227 eV Core-core repulsion = 23711.233520 eV Total energy + Delta-G solvation = -4348.361707 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 328.141 amu Computer time = 1.91 seconds Orbital eigenvalues (eV) -43.42903 -43.01551 -41.35239 -38.84640 -36.91991 -36.00140 -34.27863 -34.13645 -33.47538 -33.30985 -33.14942 -32.51159 -30.74223 -29.54827 -28.32104 -26.15016 -25.23291 -24.19403 -23.39878 -22.94441 -22.01051 -21.60635 -19.85790 -19.44426 -18.99252 -18.42188 -18.07877 -17.53496 -17.31603 -17.27130 -16.88594 -16.76514 -16.28775 -16.04812 -15.97110 -15.77983 -15.62231 -15.04898 -14.79028 -14.71127 -14.55870 -14.55427 -14.09452 -14.00576 -13.92610 -13.90159 -13.43471 -13.25460 -12.40087 -12.34726 -12.31846 -12.04527 -12.00249 -11.89954 -11.35513 -10.92400 -10.78519 -9.02051 -8.63326 -8.49833 -8.34928 -8.19114 -7.31510 -4.18753 -1.98577 -1.64369 -0.45035 0.16101 0.74627 0.99942 1.08529 1.43078 1.44929 1.58511 1.66110 1.83872 2.03066 2.14625 2.37607 2.42190 2.47785 2.52852 2.62653 2.79053 2.93883 3.08415 3.11205 3.21422 3.28110 3.40975 3.45095 3.55381 3.64665 3.70549 3.84891 3.92063 4.23913 4.41177 4.75578 4.99840 5.21604 5.24399 5.25276 5.33651 5.47065 5.73038 5.77639 5.80997 6.09799 6.20752 6.46493 6.69950 9.61936 10.00731 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 0.518 3.482 3 O -0.673 6.673 4 C -0.087 4.087 5 C -0.090 4.090 6 C -0.089 4.089 7 C -0.152 4.152 8 C -0.162 4.162 9 C -0.023 4.023 10 C -0.054 4.054 11 C -0.003 4.003 12 N -0.499 5.499 13 H 0.435 0.565 14 H 0.419 0.581 15 C 0.046 3.954 16 C -0.140 4.140 17 C -0.057 4.057 18 C -0.103 4.103 19 C -0.042 4.042 20 C -0.109 4.109 21 C 0.315 3.685 22 O -0.738 6.738 23 O -0.579 6.579 24 O -0.194 6.194 25 C 0.052 3.948 26 C -0.082 4.082 27 H 0.140 0.860 28 H 0.124 0.876 29 H 0.154 0.846 30 H 0.112 0.888 31 H 0.103 0.897 32 H 0.136 0.864 33 H 0.140 0.860 34 H 0.143 0.857 35 H 0.172 0.828 36 H 0.177 0.823 37 H 0.169 0.831 38 H 0.177 0.823 39 H 0.182 0.818 40 H 0.346 0.654 41 H 0.357 0.643 42 H 0.139 0.861 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.962 -49.826 8.588 50.647 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 -0.593 6.593 2 C 0.353 3.647 3 O -0.589 6.589 4 C -0.090 4.090 5 C -0.109 4.109 6 C -0.107 4.107 7 C -0.152 4.152 8 C -0.182 4.182 9 C -0.071 4.071 10 C -0.091 4.091 11 C -0.125 4.125 12 N 0.008 4.992 13 H 0.271 0.729 14 H 0.250 0.750 15 C -0.075 4.075 16 C -0.141 4.141 17 C -0.075 4.075 18 C -0.121 4.121 19 C -0.060 4.060 20 C -0.127 4.127 21 C 0.303 3.697 22 O -0.570 6.570 23 O -0.408 6.408 24 O -0.097 6.097 25 C 0.006 3.994 26 C -0.101 4.101 27 H 0.158 0.842 28 H 0.142 0.858 29 H 0.172 0.828 30 H 0.130 0.870 31 H 0.122 0.878 32 H 0.154 0.846 33 H 0.158 0.842 34 H 0.161 0.839 35 H 0.189 0.811 36 H 0.194 0.806 37 H 0.186 0.814 38 H 0.194 0.806 39 H 0.199 0.801 40 H 0.184 0.816 41 H 0.195 0.805 42 H 0.157 0.843 Dipole moment (debyes) X Y Z Total from point charges 1.271 -50.007 9.073 50.839 hybrid contribution 2.363 0.337 -0.588 2.458 sum 3.634 -49.670 8.485 50.520 Atomic orbital electron populations 1.90772 1.17005 1.90045 1.61507 1.16599 0.86085 0.84446 0.77589 1.90790 1.73834 1.32903 1.61356 1.22996 0.94731 0.98422 0.92854 1.21267 0.94210 0.98228 0.97158 1.20238 0.99453 0.90204 1.00846 1.19847 0.93046 0.93547 1.08801 1.22279 0.98274 0.91743 1.05871 1.20895 0.85698 0.90669 1.09847 1.20262 1.06580 0.89230 0.93075 1.24000 1.10848 0.74808 1.02875 1.44268 1.21148 1.17026 1.16720 0.72870 0.75004 1.22597 1.12388 0.90419 0.82135 1.20137 0.88508 0.96305 1.09182 1.21607 0.93963 0.95530 0.96447 1.21942 1.00826 0.93539 0.95758 1.21747 0.87571 1.02352 0.94315 1.21981 1.01016 0.90440 0.99242 1.29035 0.54837 0.83376 1.02449 1.93049 1.28879 1.38677 1.96441 1.93417 1.26758 1.23117 1.97555 1.83824 1.33445 1.15188 1.77290 1.19623 0.93079 0.82304 1.04406 1.20358 1.01080 0.86491 1.02156 0.84207 0.85803 0.82833 0.86981 0.87849 0.84620 0.84215 0.83881 0.81056 0.80592 0.81364 0.80613 0.80075 0.81575 0.80518 0.84271 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 25. 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 -18.32 17.21 -20.58 -0.35 -18.67 16 2 C 0.52 12.64 7.99 34.39 0.27 12.91 16 3 O -0.67 -18.38 17.21 -20.58 -0.35 -18.73 16 4 C -0.09 -1.47 5.87 -104.98 -0.62 -2.09 16 5 C -0.09 -1.17 9.52 -39.52 -0.38 -1.55 16 6 C -0.09 -0.72 10.03 -39.74 -0.40 -1.12 16 7 C -0.15 -0.94 6.40 -105.05 -0.67 -1.61 16 8 C -0.16 0.05 11.00 -37.65 -0.41 -0.36 16 9 C -0.02 0.07 6.49 -35.72 -0.23 -0.16 16 10 C -0.05 0.68 5.95 -27.88 -0.17 0.51 16 11 C 0.00 0.06 5.35 -3.82 -0.02 0.04 16 12 N -0.50 10.48 1.59 -115.06 -0.18 10.30 16 13 H 0.43 -8.78 7.04 -39.29 -0.28 -9.06 16 14 H 0.42 -10.29 8.66 -39.29 -0.34 -10.63 16 15 C 0.05 -0.88 4.64 -4.98 -0.02 -0.90 16 16 C -0.14 2.46 5.38 -104.29 -0.56 1.90 16 17 C -0.06 1.07 9.66 -39.63 -0.38 0.69 16 18 C -0.10 1.78 10.04 -39.48 -0.40 1.39 16 19 C -0.04 0.67 10.03 -39.63 -0.40 0.28 16 20 C -0.11 1.52 9.75 -39.25 -0.38 1.13 16 21 C 0.32 -4.28 9.76 -38.72 -0.38 -4.66 16 22 O -0.74 7.49 12.35 -57.73 -0.71 6.77 16 23 O -0.58 2.91 17.25 -57.73 -1.00 1.91 16 24 O -0.19 -0.52 10.58 4.06 0.04 -0.48 16 25 C 0.05 0.41 7.40 -38.55 -0.29 0.13 16 26 C -0.08 -1.06 9.61 -39.02 -0.37 -1.44 16 27 H 0.14 1.89 7.62 -52.48 -0.40 1.49 16 28 H 0.12 0.59 8.06 -52.49 -0.42 0.16 16 29 H 0.15 -0.56 8.06 -52.49 -0.42 -0.99 16 30 H 0.11 -1.60 8.14 -51.93 -0.42 -2.02 16 31 H 0.10 -1.46 8.14 -51.93 -0.42 -1.88 16 32 H 0.14 -2.33 8.14 -51.93 -0.42 -2.75 16 33 H 0.14 -2.19 8.14 -51.93 -0.42 -2.61 16 34 H 0.14 -3.12 8.00 -51.93 -0.42 -3.53 16 35 H 0.17 -2.75 5.78 -51.93 -0.30 -3.05 16 36 H 0.18 -3.75 8.03 -52.49 -0.42 -4.18 16 37 H 0.17 -3.12 8.06 -52.49 -0.42 -3.54 16 38 H 0.18 -3.07 8.06 -52.49 -0.42 -3.49 16 39 H 0.18 -2.32 7.77 -52.48 -0.41 -2.73 16 40 H 0.35 -3.24 8.90 45.56 0.41 -2.83 16 41 H 0.36 -2.46 8.90 45.56 0.41 -2.06 16 42 H 0.14 1.86 7.62 -52.49 -0.40 1.46 16 LS Contribution 364.21 15.07 5.49 5.49 Total: 0.00 -52.15 364.21 -8.40 -60.56 By element: Atomic # 1 Polarization: -46.69 SS G_CDS: -5.53 Total: -52.22 kcal Atomic # 6 Polarization: 10.88 SS G_CDS: -5.80 Total: 5.08 kcal Atomic # 7 Polarization: 10.48 SS G_CDS: -0.18 Total: 10.30 kcal Atomic # 8 Polarization: -26.82 SS G_CDS: -2.37 Total: -29.20 kcal Total LS contribution 5.49 Total: 5.49 kcal Total: -52.15 -8.40 -60.56 kcal The number of atoms in the molecule is 42 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. REAL300018457575.mol2 43 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 204.245 kcal (2) G-P(sol) polarization free energy of solvation -52.150 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 152.095 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.405 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -60.555 kcal (6) G-S(sol) free energy of system = (1) + (5) 143.690 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.91 seconds