Wall clock time and date at job start Mon Jan 13 2020 14:06:08 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= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21521 * 1 3 3 C 1.48094 * 120.00164 * 2 1 4 4 C 1.39532 * 120.02253 * 217.55069 * 3 2 1 5 5 C 1.37877 * 119.97744 * 179.80556 * 4 3 2 6 6 C 1.39335 * 120.02125 * 0.44320 * 5 4 3 7 Xx 1.56999 * 119.97404 * 179.76543 * 6 5 4 8 7 O 1.42003 * 120.00037 * 180.02562 * 7 6 5 9 8 O 1.41995 * 120.00452 * 0.02562 * 7 6 5 10 9 C 1.39341 * 120.04895 * 359.78402 * 6 5 4 11 10 C 1.37881 * 120.02073 * 0.02562 * 10 6 5 12 11 N 1.34775 * 119.99969 * 180.26442 * 2 1 3 13 12 C 1.46378 * 119.64860 * 177.03857 * 12 2 1 14 13 C 1.52718 * 109.77350 * 245.08708 * 13 12 2 15 14 S 1.81746 * 108.84103 * 302.51962 * 14 13 12 16 15 C 1.81743 * 102.30563 * 54.42373 * 15 14 13 17 16 C 1.46379 * 119.64602 * 357.30873 * 12 2 1 18 17 C 1.50700 * 109.46908 * 354.91169 * 17 12 2 19 18 N 1.32107 * 126.53145 * 92.85876 * 18 17 12 20 19 N 1.28944 * 107.63826 * 179.87050 * 19 18 17 21 20 N 1.28788 * 108.89178 * 0.39689 * 20 19 18 22 21 N 1.28944 * 108.89468 * 359.75160 * 21 20 19 23 22 H 1.07998 * 120.00659 * 359.97438 * 4 3 2 24 23 H 1.07993 * 119.98575 * 180.18121 * 5 4 3 25 24 H 0.96701 * 114.00323 * 179.97438 * 8 7 6 26 25 H 0.96698 * 114.00277 * 179.97438 * 9 7 6 27 26 H 1.07999 * 119.99069 * 179.97438 * 10 6 5 28 27 H 1.07997 * 120.00905 * 179.97438 * 11 10 6 29 28 H 1.08997 * 109.46430 * 5.09681 * 13 12 2 30 29 H 1.09006 * 109.46702 * 125.08152 * 13 12 2 31 30 H 1.08991 * 109.66039 * 182.65560 * 14 13 12 32 31 H 1.09007 * 109.58045 * 62.33501 * 14 13 12 33 32 H 1.09007 * 109.58519 * 185.66566 * 16 15 14 34 33 H 1.09001 * 109.70050 * 65.32480 * 16 15 14 35 34 H 1.09002 * 109.47049 * 234.91779 * 17 12 2 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 1.2152 0.0000 0.0000 3 6 1.9557 1.2825 0.0000 4 6 3.1343 1.4082 -0.7363 5 6 3.8208 2.6039 -0.7389 6 6 3.3430 3.6836 0.0009 7 8 3.6425 6.1436 0.7557 8 8 5.3253 5.1719 -0.7519 9 6 2.1687 3.5578 0.7403 10 6 1.4786 2.3642 0.7411 11 7 1.8891 -1.1672 -0.0054 12 6 3.3514 -1.1588 -0.0711 13 6 3.8132 -1.7887 -1.3834 14 16 3.1458 -3.4757 -1.4915 15 6 1.3643 -3.2032 -1.2571 16 6 1.1506 -2.4299 0.0485 17 6 -0.3183 -2.1454 0.2291 18 7 -1.2189 -2.0213 -0.7294 19 7 -2.3557 -1.7841 -0.1691 20 7 -2.1917 -1.7479 1.1078 21 7 -0.9496 -1.9669 1.3757 22 1 3.5071 0.5699 -1.3062 23 1 4.7314 2.7022 -1.3110 24 1 4.1930 6.9362 0.6945 25 1 5.7371 6.0446 -0.6898 26 1 1.7995 4.3952 1.3137 27 1 0.5686 2.2667 1.3146 28 1 3.7114 -0.1314 -0.0176 29 1 3.7559 -1.7294 0.7650 30 1 4.9022 -1.8243 -1.4097 31 1 3.4467 -1.1963 -2.2219 32 1 0.8520 -4.1637 -1.2009 33 1 0.9677 -2.6262 -2.0926 34 1 1.5109 -3.0260 0.8869 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300019781668.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 14:06:08 Heat of formation + Delta-G solvation = 172.791918 kcal Electronic energy + Delta-G solvation = -25237.157518 eV Core-core repulsion = 21341.214999 eV Total energy + Delta-G solvation = -3895.942519 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 307.088 amu Computer time = 0.87 seconds Orbital eigenvalues (eV) -43.21346 -42.10290 -40.06287 -37.87912 -34.73556 -33.23203 -32.98107 -32.61606 -32.58153 -32.26893 -31.21383 -30.32991 -25.85891 -25.11870 -24.40136 -23.73695 -22.66766 -22.25651 -20.72339 -18.91260 -17.93158 -17.22346 -17.04525 -16.92237 -16.61923 -16.00080 -15.87584 -15.77194 -15.53633 -15.45173 -15.15584 -15.06516 -14.92847 -14.38361 -14.35363 -14.14031 -13.73767 -13.59856 -12.90187 -12.76258 -12.29698 -12.14723 -11.67196 -11.38262 -11.26701 -11.17166 -10.94499 -10.87585 -10.63237 -10.42408 -10.34901 -10.22366 -10.05382 -9.26873 -8.68204 -6.60153 -3.08995 -1.08729 -0.57114 0.65791 1.24888 1.42249 1.44810 1.95857 2.45773 2.60609 2.70546 2.91318 2.99170 3.27443 3.30953 3.53663 3.62871 3.81096 3.96212 3.96713 3.98123 4.16511 4.21520 4.31525 4.35852 4.42346 4.61909 4.63673 4.75506 4.79420 4.86263 5.23402 5.50504 5.95639 6.01183 6.24693 6.39050 6.57920 6.60928 6.95592 9.30646 Molecular weight = 307.09amu Principal moments of inertia in cm(-1) A = 0.015430 B = 0.005306 C = 0.004108 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1814.221559 B = 5275.894994 C = 6814.532885 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.523 6.523 2 C 0.541 3.459 3 C -0.108 4.108 4 C -0.032 4.032 5 C -0.082 4.082 6 C 0.344 3.656 7 O -0.740 6.740 8 O -0.714 6.714 9 C -0.096 4.096 10 C -0.014 4.014 11 N -0.599 5.599 12 C 0.069 3.931 13 C -0.107 4.107 14 S -0.245 6.245 15 C -0.073 4.073 16 C 0.266 3.734 17 C 0.101 3.899 18 N -0.390 5.390 19 N -0.224 5.224 20 N -0.226 5.226 21 N -0.408 5.408 22 H 0.219 0.781 23 H 0.209 0.791 24 H 0.335 0.665 25 H 0.339 0.661 26 H 0.185 0.815 27 H 0.169 0.831 28 H 0.142 0.858 29 H 0.110 0.890 30 H 0.168 0.832 31 H 0.101 0.899 32 H 0.102 0.898 33 H 0.078 0.922 34 H 0.104 0.896 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 19.893 1.776 -3.535 20.282 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 -0.395 6.395 2 C 0.328 3.672 3 C -0.111 4.111 4 C -0.049 4.049 5 C -0.099 4.099 6 C 0.336 3.664 7 O -0.571 6.571 8 O -0.546 6.546 9 C -0.114 4.114 10 C -0.033 4.033 11 N -0.334 5.334 12 C -0.053 4.053 13 C -0.255 4.255 14 S -0.017 6.017 15 C -0.223 4.223 16 C 0.157 3.843 17 C -0.183 4.183 18 N -0.255 5.255 19 N -0.217 5.217 20 N -0.218 5.218 21 N -0.274 5.274 22 H 0.235 0.765 23 H 0.226 0.774 24 H 0.170 0.830 25 H 0.175 0.825 26 H 0.202 0.798 27 H 0.186 0.814 28 H 0.159 0.841 29 H 0.128 0.872 30 H 0.186 0.814 31 H 0.120 0.880 32 H 0.120 0.880 33 H 0.097 0.903 34 H 0.122 0.878 Dipole moment (debyes) X Y Z Total from point charges 17.967 -0.337 -3.590 18.325 hybrid contribution 0.372 3.117 0.330 3.156 sum 18.339 2.780 -3.260 18.833 Atomic orbital electron populations 1.91081 1.15296 1.85573 1.47587 1.18627 0.86965 0.84288 0.77294 1.20442 0.96449 0.94356 0.99872 1.22067 0.90782 0.94176 0.97888 1.21899 1.04603 0.84850 0.98586 1.28872 0.83413 0.51423 1.02662 1.93464 1.50961 1.35174 1.77528 1.93420 1.53166 1.31516 1.76489 1.21577 0.90903 0.99107 0.99784 1.21203 0.98530 0.86374 0.97174 1.47934 1.08210 1.04142 1.73078 1.22875 0.76770 1.06379 0.99227 1.24077 1.07092 0.94113 1.00247 1.86839 1.03820 1.15407 1.95623 1.23519 0.95965 1.03746 0.99097 1.18973 0.83148 0.84344 0.97795 1.25034 0.97944 1.07456 0.87847 1.74364 0.97282 1.22446 1.31437 1.77761 1.19760 1.21791 1.02362 1.77762 1.11231 1.22406 1.10391 1.74407 1.01109 1.23269 1.28589 0.76530 0.77395 0.82985 0.82541 0.79791 0.81395 0.84085 0.87214 0.81437 0.88007 0.87957 0.90320 0.87849 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -0.52 -24.50 12.38 -3.78 -0.05 -24.55 16 2 C 0.54 17.07 7.28 86.86 0.63 17.70 16 3 C -0.11 -2.11 5.41 -20.04 -0.11 -2.22 16 4 C -0.03 -0.32 7.33 22.50 0.16 -0.15 16 5 C -0.08 -0.89 9.74 22.45 0.22 -0.68 16 6 C 0.34 6.58 9.79 22.80 0.22 6.80 16 7 O -0.74 -26.00 17.23 -127.47 -2.20 -28.20 16 8 O -0.71 -22.58 17.23 -127.47 -2.20 -24.77 16 9 C -0.10 -1.72 9.74 22.45 0.22 -1.50 16 10 C -0.01 -0.28 9.61 22.50 0.22 -0.07 16 11 N -0.60 -15.83 2.80 -805.79 -2.25 -18.09 16 12 C 0.07 0.84 5.37 86.31 0.46 1.31 16 13 C -0.11 -1.04 6.05 71.89 0.43 -0.60 16 14 S -0.24 -4.94 22.30 -56.49 -1.26 -6.20 16 15 C -0.07 -2.24 5.68 72.06 0.41 -1.83 16 16 C 0.27 9.35 3.26 44.35 0.14 9.49 16 17 C 0.10 5.15 4.40 138.59 0.61 5.76 16 18 N -0.39 -22.51 10.91 -51.29 -0.56 -23.07 16 19 N -0.22 -14.37 13.42 37.02 0.50 -13.87 16 20 N -0.23 -14.46 13.45 37.02 0.50 -13.97 16 21 N -0.41 -23.85 11.85 -51.29 -0.61 -24.45 16 22 H 0.22 0.73 4.39 -2.91 -0.01 0.72 16 23 H 0.21 1.47 7.75 -2.91 -0.02 1.45 16 24 H 0.34 10.09 8.90 -74.06 -0.66 9.43 16 25 H 0.34 9.28 8.90 -74.06 -0.66 8.62 16 26 H 0.19 3.31 7.75 -2.91 -0.02 3.29 16 27 H 0.17 3.75 8.03 -2.91 -0.02 3.72 16 28 H 0.14 0.82 3.52 -3.08 -0.01 0.81 16 29 H 0.11 1.14 8.14 -2.38 -0.02 1.12 16 30 H 0.17 0.29 8.14 -2.39 -0.02 0.27 16 31 H 0.10 0.86 7.35 -2.38 -0.02 0.84 16 32 H 0.10 3.36 8.14 -2.38 -0.02 3.34 16 33 H 0.08 2.72 7.99 -2.39 -0.02 2.70 16 34 H 0.10 3.46 8.14 -2.39 -0.02 3.45 16 Total: -1.00 -97.36 302.36 -6.02 -103.38 By element: Atomic # 1 Polarization: 41.28 SS G_CDS: -1.53 Total: 39.75 kcal Atomic # 6 Polarization: 30.40 SS G_CDS: 3.63 Total: 34.03 kcal Atomic # 7 Polarization: -91.02 SS G_CDS: -2.43 Total: -93.45 kcal Atomic # 8 Polarization: -73.08 SS G_CDS: -4.44 Total: -77.52 kcal Atomic # 16 Polarization: -4.94 SS G_CDS: -1.26 Total: -6.20 kcal Total: -97.36 -6.02 -103.38 kcal The number of atoms in the molecule is 34 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. REAL300019781668.mol2 35 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 276.173 kcal (2) G-P(sol) polarization free energy of solvation -97.359 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 178.814 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.023 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -103.381 kcal (6) G-S(sol) free energy of system = (1) + (5) 172.792 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.87 seconds