Wall clock time and date at job start Fri Jan 17 2020 00:23:14 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 1.21920 * 1 3 3 O 1.21923 * 120.00363 * 2 1 4 4 C 1.50696 * 120.00036 * 179.97438 * 2 1 3 5 5 C 1.53009 * 109.47390 * 250.00389 * 4 2 1 6 6 C 1.52990 * 109.47239 * 186.60214 * 5 4 2 7 7 C 1.53096 * 109.48149 * 173.25777 * 6 5 4 8 8 C 1.53174 * 109.16365 * 177.59481 * 7 6 5 9 9 C 1.53185 * 109.03679 * 303.01491 * 8 7 6 10 10 C 1.53090 * 109.15974 * 56.98421 * 9 8 7 11 11 O 1.42906 * 109.42723 * 302.39537 * 10 9 8 12 12 N 1.46903 * 109.47138 * 10.00046 * 4 2 1 13 13 H 1.00898 * 109.46738 * 305.31891 * 12 4 2 14 14 H 1.00896 * 109.47193 * 185.31772 * 12 4 2 15 15 C 1.46902 * 109.46892 * 65.31591 * 12 4 2 16 16 C 1.50706 * 109.47029 * 180.02562 * 15 12 4 17 17 C 1.38351 * 119.93534 * 269.72648 * 16 15 12 18 18 C 1.38388 * 120.23921 * 179.76865 * 17 16 15 19 19 C 1.37959 * 120.12376 * 0.50861 * 18 17 16 20 20 C 1.39409 * 119.87538 * 359.74538 * 19 18 17 21 Xx 1.56994 * 120.12015 * 179.97438 * 20 19 18 22 21 O 1.42006 * 120.00244 * 180.02562 * 21 20 19 23 22 O 1.41997 * 120.00444 * 0.02562 * 21 20 19 24 23 C 1.37992 * 119.93880 * 90.00038 * 16 15 12 25 24 H 1.08999 * 109.47486 * 130.00330 * 4 2 1 26 25 H 1.09001 * 109.46528 * 306.60317 * 5 4 2 27 26 H 1.09002 * 109.46989 * 66.59684 * 5 4 2 28 27 H 1.09003 * 109.48683 * 53.23444 * 6 5 4 29 28 H 1.08999 * 109.52165 * 297.49878 * 7 6 5 30 29 H 1.08995 * 109.51913 * 57.62297 * 7 6 5 31 30 H 1.08997 * 109.55101 * 62.88231 * 8 7 6 32 31 H 1.09000 * 109.54023 * 183.06575 * 8 7 6 33 32 H 1.08991 * 109.52290 * 176.88645 * 9 8 7 34 33 H 1.09003 * 109.52332 * 297.01828 * 9 8 7 35 34 H 1.08996 * 109.48569 * 62.37510 * 10 9 8 36 35 H 1.09005 * 109.48044 * 182.40030 * 10 9 8 37 36 H 1.08995 * 109.46958 * 300.00000 * 15 12 4 38 37 H 1.09005 * 109.46561 * 60.00205 * 15 12 4 39 38 H 1.07997 * 119.88013 * 359.97438 * 17 16 15 40 39 H 1.07998 * 119.94079 * 180.23626 * 18 17 16 41 40 H 1.07996 * 120.06338 * 179.77005 * 19 18 17 42 41 H 0.96699 * 114.00137 * 179.97438 * 22 21 20 43 42 H 0.96697 * 114.00510 * 180.02562 * 23 21 20 44 43 H 1.08003 * 120.06267 * 359.95901 * 24 16 15 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 -1.3051 0.0006 5 6 2.6549 -1.4996 1.3563 6 6 3.5513 -2.7382 1.3031 7 6 4.3611 -2.8385 2.5984 8 6 5.2107 -4.1125 2.5630 9 6 4.2914 -5.3205 2.3572 10 6 3.4844 -5.1244 1.0712 11 8 2.7415 -3.9067 1.1573 12 7 1.0363 -2.4112 -0.2394 13 1 0.2896 -2.3727 0.4381 14 1 1.5244 -3.2900 -0.1525 15 6 0.4764 -2.2939 -1.5925 16 6 -0.4847 -3.4283 -1.8385 17 6 -0.0278 -4.6138 -2.3861 18 6 -0.9040 -5.6613 -2.6103 19 6 -2.2408 -5.5247 -2.2981 20 6 -2.7076 -4.3304 -1.7510 21 8 -4.7007 -2.9506 -0.8375 22 8 -5.1302 -5.2396 -1.6281 23 6 -1.8198 -3.2807 -1.5224 24 1 2.7265 -1.2898 -0.7866 25 1 3.2600 -0.6229 1.5875 26 1 1.8973 -1.6321 2.1286 27 1 4.2311 -2.6590 0.4547 28 1 5.0121 -1.9690 2.6892 29 1 3.6823 -2.8758 3.4504 30 1 5.9237 -4.0527 1.7407 31 1 5.7486 -4.2184 3.5051 32 1 4.8926 -6.2259 2.2755 33 1 3.6119 -5.4097 3.2048 34 1 4.1631 -5.0765 0.2197 35 1 2.7976 -5.9610 0.9420 36 1 -0.0509 -1.3446 -1.6864 37 1 1.2831 -2.3354 -2.3243 38 1 1.0170 -4.7234 -2.6365 39 1 -0.5414 -6.5860 -3.0345 40 1 -2.9244 -6.3414 -2.4769 41 1 -5.6497 -2.9454 -0.6517 42 1 -6.0438 -5.0462 -1.3774 43 1 -2.1761 -2.3534 -1.0985 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300018507853.mol2 44 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 00:23:14 Heat of formation + Delta-G solvation = 27.528259 kcal Electronic energy + Delta-G solvation = -26957.971554 eV Core-core repulsion = 22934.628147 eV Total energy + Delta-G solvation = -4023.343407 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 296.173 amu Computer time = 0.95 seconds Orbital eigenvalues (eV) -42.82518 -41.25235 -40.42560 -38.38469 -35.33767 -35.19801 -34.50362 -33.49878 -33.10626 -32.57436 -32.47967 -30.74150 -27.95110 -26.81244 -25.47489 -24.41155 -23.67936 -22.90010 -21.90795 -21.04140 -19.72934 -18.89382 -18.27019 -17.92054 -17.62140 -17.48408 -17.14148 -16.30934 -16.21947 -16.08341 -15.65915 -15.62017 -15.59977 -15.27304 -14.93654 -14.86028 -14.76922 -14.57247 -14.32637 -14.23712 -13.93540 -13.71504 -13.65054 -13.15934 -13.03900 -12.65041 -12.46297 -12.13394 -11.83338 -11.31796 -11.21941 -11.13666 -11.10077 -11.08067 -9.93952 -9.88521 -9.70923 -9.46213 -6.27148 -3.14617 -1.13067 -0.89253 0.66769 1.50570 1.88776 2.13623 2.46609 2.58606 2.69718 2.84499 2.99582 3.00421 3.09361 3.15352 3.28967 3.36073 3.41279 3.44416 3.48669 3.55398 3.60617 3.70835 3.78148 3.92204 3.92790 3.96814 4.05434 4.12238 4.13641 4.21682 4.26442 4.29330 4.39571 4.41273 4.42528 4.55356 4.58602 4.68637 4.73753 4.77650 4.94103 5.47883 6.47529 6.66387 8.28520 8.51581 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.668 6.668 2 C 0.492 3.508 3 O -0.635 6.635 4 C -0.048 4.048 5 C -0.118 4.118 6 C 0.077 3.923 7 C -0.149 4.149 8 C -0.125 4.125 9 C -0.158 4.158 10 C 0.063 3.937 11 O -0.408 6.408 12 N -0.480 5.480 13 H 0.426 0.574 14 H 0.413 0.587 15 C 0.041 3.959 16 C -0.102 4.102 17 C -0.090 4.090 18 C -0.076 4.076 19 C -0.086 4.086 20 C 0.305 3.695 21 O -0.636 6.636 22 O -0.660 6.660 23 C -0.084 4.084 24 H 0.130 0.870 25 H 0.128 0.872 26 H 0.092 0.908 27 H 0.073 0.927 28 H 0.082 0.918 29 H 0.078 0.922 30 H 0.066 0.934 31 H 0.073 0.927 32 H 0.078 0.922 33 H 0.075 0.925 34 H 0.057 0.943 35 H 0.100 0.900 36 H 0.163 0.837 37 H 0.137 0.863 38 H 0.160 0.840 39 H 0.172 0.828 40 H 0.176 0.824 41 H 0.342 0.658 42 H 0.339 0.661 43 H 0.185 0.815 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.486 -14.252 -2.534 17.307 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 -0.583 6.583 2 C 0.321 3.679 3 O -0.544 6.544 4 C -0.154 4.154 5 C -0.155 4.155 6 C 0.020 3.980 7 C -0.187 4.187 8 C -0.163 4.163 9 C -0.195 4.195 10 C -0.013 4.013 11 O -0.328 6.328 12 N 0.020 4.980 13 H 0.259 0.741 14 H 0.253 0.747 15 C -0.082 4.082 16 C -0.103 4.103 17 C -0.109 4.109 18 C -0.093 4.093 19 C -0.104 4.104 20 C 0.293 3.707 21 O -0.465 6.465 22 O -0.489 6.489 23 C -0.102 4.102 24 H 0.148 0.852 25 H 0.146 0.854 26 H 0.111 0.889 27 H 0.091 0.909 28 H 0.101 0.899 29 H 0.096 0.904 30 H 0.084 0.916 31 H 0.092 0.908 32 H 0.097 0.903 33 H 0.094 0.906 34 H 0.075 0.925 35 H 0.118 0.882 36 H 0.180 0.820 37 H 0.155 0.845 38 H 0.177 0.823 39 H 0.190 0.810 40 H 0.194 0.806 41 H 0.179 0.821 42 H 0.175 0.825 43 H 0.202 0.798 Dipole moment (debyes) X Y Z Total from point charges 10.625 -13.749 -3.060 17.643 hybrid contribution -1.755 -0.469 0.789 1.980 sum 8.870 -14.218 -2.271 16.911 Atomic orbital electron populations 1.90843 1.16154 1.88674 1.62643 1.17967 0.86582 0.84902 0.78423 1.90905 1.73295 1.30685 1.59516 1.25263 0.95539 0.92614 1.01998 1.21990 1.00393 0.98296 0.94845 1.22543 0.92633 0.84108 0.98701 1.22150 0.99481 0.99240 0.97822 1.21607 0.97731 0.93875 1.03050 1.22163 0.99351 0.99165 0.98838 1.22693 0.95800 0.85460 0.97370 1.87366 1.36168 1.15771 1.93508 1.44351 1.19076 1.18759 1.15858 0.74101 0.74731 1.22559 0.99796 1.02372 0.83442 1.19491 0.90278 0.96031 1.04473 1.21682 1.02053 0.91407 0.95717 1.21325 0.88035 1.00805 0.99147 1.21900 0.95294 0.97463 0.95763 1.28596 0.49247 0.93358 0.99535 1.93465 1.26269 1.37961 1.88777 1.93457 1.26490 1.39956 1.88964 1.21668 0.88548 1.01545 0.98434 0.85204 0.85434 0.88946 0.90946 0.89917 0.90369 0.91564 0.90814 0.90343 0.90628 0.92475 0.88196 0.81951 0.84475 0.82285 0.81044 0.80640 0.82146 0.82494 0.79834 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -6.16 15.24 -20.23 -0.31 -6.47 16 2 C 0.49 3.24 6.73 36.00 0.24 3.48 16 3 O -0.63 -8.20 18.00 -20.23 -0.36 -8.56 16 4 C -0.05 0.16 2.35 -68.86 -0.16 0.00 16 5 C -0.12 0.45 4.64 -26.73 -0.12 0.33 16 6 C 0.08 -0.48 2.60 -26.69 -0.07 -0.55 16 7 C -0.15 0.73 5.42 -26.59 -0.14 0.59 16 8 C -0.13 0.65 6.03 -26.55 -0.16 0.49 16 9 C -0.16 0.95 6.14 -26.59 -0.16 0.78 16 10 C 0.06 -0.49 6.84 37.20 0.25 -0.24 16 11 O -0.41 3.09 7.41 -35.23 -0.26 2.82 16 12 N -0.48 3.88 1.41 -109.21 -0.15 3.73 16 13 H 0.43 -3.13 8.09 -39.29 -0.32 -3.45 16 14 H 0.41 -4.53 5.39 -39.29 -0.21 -4.74 16 15 C 0.04 -0.33 5.13 -4.97 -0.03 -0.36 16 16 C -0.10 0.83 5.35 -104.67 -0.56 0.27 16 17 C -0.09 0.93 9.70 -39.48 -0.38 0.55 16 18 C -0.08 0.68 10.03 -39.63 -0.40 0.29 16 19 C -0.09 0.44 9.75 -39.25 -0.38 0.05 16 20 C 0.31 -0.47 9.80 -38.73 -0.38 -0.85 16 21 O -0.64 -4.48 17.25 -57.73 -1.00 -5.47 16 22 O -0.66 -4.25 17.25 -57.73 -1.00 -5.24 16 23 C -0.08 0.34 9.40 -39.25 -0.37 -0.03 16 24 H 0.13 -0.70 8.07 -51.93 -0.42 -1.11 16 25 H 0.13 -0.23 8.13 -51.93 -0.42 -0.65 16 26 H 0.09 -0.32 8.14 -51.93 -0.42 -0.75 16 27 H 0.07 -0.51 8.13 -51.93 -0.42 -0.94 16 28 H 0.08 -0.38 8.14 -51.93 -0.42 -0.80 16 29 H 0.08 -0.31 8.14 -51.93 -0.42 -0.74 16 30 H 0.07 -0.35 8.14 -51.93 -0.42 -0.78 16 31 H 0.07 -0.33 8.14 -51.93 -0.42 -0.75 16 32 H 0.08 -0.49 8.14 -51.93 -0.42 -0.91 16 33 H 0.07 -0.38 8.14 -51.93 -0.42 -0.80 16 34 H 0.06 -0.50 8.14 -51.93 -0.42 -0.92 16 35 H 0.10 -0.91 8.14 -51.93 -0.42 -1.34 16 36 H 0.16 -0.64 5.99 -51.93 -0.31 -0.95 16 37 H 0.14 -1.56 8.05 -51.93 -0.42 -1.97 16 38 H 0.16 -2.18 8.06 -52.49 -0.42 -2.60 16 39 H 0.17 -2.01 8.06 -52.49 -0.42 -2.43 16 40 H 0.18 -0.80 7.77 -52.49 -0.41 -1.21 16 41 H 0.34 1.55 8.90 45.56 0.41 1.96 16 42 H 0.34 1.42 8.90 45.56 0.41 1.82 16 43 H 0.18 -0.36 7.77 -52.48 -0.41 -0.77 16 LS Contribution 351.02 15.07 5.29 5.29 Total: 0.00 -26.14 351.02 -7.79 -33.93 By element: Atomic # 1 Polarization: -17.65 SS G_CDS: -7.18 Total: -24.83 kcal Atomic # 6 Polarization: 7.63 SS G_CDS: -2.82 Total: 4.80 kcal Atomic # 7 Polarization: 3.88 SS G_CDS: -0.15 Total: 3.73 kcal Atomic # 8 Polarization: -20.00 SS G_CDS: -2.92 Total: -22.92 kcal Total LS contribution 5.29 Total: 5.29 kcal Total: -26.14 -7.79 -33.93 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. REAL300018507853.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 61.461 kcal (2) G-P(sol) polarization free energy of solvation -26.144 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 35.317 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.789 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -33.933 kcal (6) G-S(sol) free energy of system = (1) + (5) 27.528 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.95 seconds