Wall clock time and date at job start Mon Jan 13 2020 20:56:58 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= -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 1.21925 * 1 3 3 O 1.21925 * 120.00096 * 2 1 4 4 C 1.50701 * 119.99671 * 180.02562 * 2 1 3 5 5 C 1.54139 * 110.68424 * 115.75919 * 4 2 1 6 6 C 1.51200 * 103.98036 * 241.74910 * 5 4 2 7 7 C 1.46290 * 125.28468 * 179.75461 * 6 5 4 8 8 O 1.21716 * 119.99561 * 359.97438 * 7 6 5 9 9 N 1.34777 * 120.00213 * 179.97438 * 7 6 5 10 10 C 1.47026 * 125.64669 * 359.69459 * 9 7 6 11 11 C 1.54332 * 107.26593 * 178.84603 * 10 9 7 12 12 C 1.55158 * 103.01794 * 338.14106 * 11 10 9 13 Xx 1.57003 * 111.00185 * 153.37978 * 12 11 10 14 13 O 1.42005 * 120.00120 * 246.35048 * 13 12 11 15 14 O 1.42000 * 120.00368 * 66.34959 * 13 12 11 16 15 C 1.47421 * 125.64754 * 179.97438 * 9 7 6 17 16 N 1.29436 * 109.43675 * 359.77092 * 6 5 4 18 17 N 1.39334 * 113.99350 * 0.02562 * 17 6 5 19 18 C 1.39604 * 125.54363 * 179.97438 * 18 17 6 20 19 C 1.38968 * 120.07934 * 0.02562 * 19 18 17 21 20 C 1.38080 * 119.92211 * 180.02562 * 20 19 18 22 21 C 1.38305 * 120.07907 * 0.02562 * 21 20 19 23 22 C 1.38301 * 120.15789 * 0.26016 * 22 21 20 24 23 C 1.38084 * 120.07873 * 359.48348 * 23 22 21 25 24 H 1.09003 * 110.63784 * 238.56843 * 4 2 1 26 25 H 1.08994 * 110.72047 * 123.03205 * 5 4 2 27 26 H 1.09004 * 110.33502 * 0.27395 * 5 4 2 28 27 H 1.08998 * 109.88035 * 298.39230 * 10 9 7 29 28 H 1.09000 * 109.88204 * 59.55745 * 10 9 7 30 29 H 1.08995 * 110.85312 * 219.67122 * 11 10 9 31 30 H 1.09003 * 110.66535 * 96.52060 * 11 10 9 32 31 H 1.08993 * 111.00554 * 277.22958 * 12 11 10 33 32 H 0.96694 * 114.00153 * 180.02562 * 14 13 12 34 33 H 0.96692 * 114.00083 * 179.97438 * 15 13 12 35 34 H 1.08999 * 110.37055 * 322.93242 * 16 9 7 36 35 H 1.09005 * 110.36117 * 85.15036 * 16 9 7 37 36 H 1.08003 * 120.03565 * 0.02562 * 20 19 18 38 37 H 1.08001 * 119.96174 * 179.97438 * 21 20 19 39 38 H 1.08002 * 119.91726 * 179.97438 * 22 21 20 40 39 H 1.07998 * 119.95766 * 179.74788 * 23 22 21 41 40 H 1.07997 * 120.03668 * 180.23552 * 24 23 22 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 1.0559 0.0000 4 6 1.9727 -1.3052 -0.0006 5 6 2.7876 -1.4628 -1.2994 6 6 2.2052 -2.6979 -1.9485 7 6 2.6414 -3.2683 -3.2230 8 8 3.5424 -2.7412 -3.8489 9 7 2.0456 -4.3773 -3.7041 10 6 0.9547 -5.1158 -3.0512 11 6 0.5774 -6.2904 -3.9786 12 6 1.0984 -5.8235 -5.3635 13 8 2.7811 -7.3051 -6.6614 14 8 0.3981 -7.9101 -6.7299 15 6 2.3837 -5.0542 -4.9694 16 7 1.2604 -3.1721 -1.2016 17 7 1.0386 -2.4413 -0.0362 18 6 0.0820 -2.7361 0.9369 19 6 -0.7484 -3.8401 0.7855 20 6 -1.6938 -4.1283 1.7497 21 6 -1.8153 -3.3195 2.8650 22 6 -0.9946 -2.2166 3.0162 23 6 -0.0434 -1.9253 2.0585 24 1 2.6255 -1.3723 0.8698 25 1 3.8442 -1.6105 -1.0762 26 1 2.6495 -0.5926 -1.9412 27 1 1.2899 -5.4957 -2.0862 28 1 0.0934 -4.4616 -2.9156 29 1 -0.5026 -6.4351 -4.0016 30 1 1.0810 -7.2049 -3.6653 31 1 0.3806 -5.1619 -5.8482 32 1 2.8903 -8.0822 -7.2264 33 1 0.7032 -8.6374 -7.2892 34 1 2.6373 -4.3216 -5.7356 35 1 3.2115 -5.7473 -4.8193 36 1 -0.6543 -4.4718 -0.0855 37 1 -2.3397 -4.9859 1.6324 38 1 -2.5559 -3.5471 3.6174 39 1 -1.0950 -1.5849 3.8864 40 1 0.5996 -1.0660 2.1791 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009356166.mol2 41 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 20:56:58 Heat of formation + Delta-G solvation = -8.354917 kcal Electronic energy + Delta-G solvation = -29064.605253 eV Core-core repulsion = 24693.368950 eV Total energy + Delta-G solvation = -4371.236303 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 319.140 amu Computer time = 1.04 seconds Orbital eigenvalues (eV) -42.15406 -41.19287 -39.61167 -39.11049 -38.72242 -35.17074 -34.33416 -33.14831 -32.80237 -32.28261 -32.21120 -31.46564 -30.61906 -29.75999 -26.22490 -25.38453 -23.96305 -23.13223 -22.32006 -22.15265 -20.62301 -20.18346 -18.82325 -18.43707 -17.83695 -17.53645 -17.02655 -16.81550 -16.23953 -15.95056 -15.73047 -15.54220 -15.49258 -15.17810 -15.06872 -14.88717 -14.75983 -14.46619 -14.44409 -14.25452 -14.10720 -13.90677 -13.57259 -13.19629 -13.14067 -12.96181 -12.50434 -12.39443 -12.14873 -11.85118 -11.60850 -11.01084 -10.92195 -10.87022 -10.47208 -10.37506 -10.28726 -9.94730 -9.86152 -9.78676 -8.33525 -6.34498 -2.43608 -0.32860 0.54881 0.76134 0.99612 1.43664 1.76541 2.30653 2.52037 2.65365 2.93817 3.00440 3.06288 3.16736 3.25489 3.58463 3.80455 3.87245 4.00136 4.10049 4.10797 4.17045 4.32447 4.36417 4.38250 4.43588 4.52091 4.62284 4.62664 4.62795 4.65454 4.73057 4.79242 4.89993 5.17506 5.44257 5.57045 5.68318 5.70003 5.87187 6.19043 6.48422 6.60775 6.62101 6.79711 7.80759 8.14531 Molecular weight = 319.14amu Principal moments of inertia in cm(-1) A = 0.014271 B = 0.004113 C = 0.003328 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1961.559965 B = 6806.667896 C = 8412.405806 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.698 6.698 2 C 0.478 3.522 3 O -0.729 6.729 4 C 0.049 3.951 5 C -0.080 4.080 6 C -0.003 4.003 7 C 0.638 3.362 8 O -0.538 6.538 9 N -0.603 5.603 10 C 0.107 3.893 11 C -0.160 4.160 12 C 0.405 3.595 13 O -0.767 6.767 14 O -0.750 6.750 15 C 0.065 3.935 16 N -0.149 5.149 17 N -0.435 5.435 18 C 0.207 3.793 19 C -0.167 4.167 20 C -0.082 4.082 21 C -0.157 4.157 22 C -0.096 4.096 23 C -0.170 4.170 24 H 0.095 0.905 25 H 0.121 0.879 26 H 0.077 0.923 27 H 0.113 0.887 28 H 0.110 0.890 29 H 0.165 0.835 30 H 0.141 0.859 31 H 0.228 0.772 32 H 0.328 0.672 33 H 0.330 0.670 34 H 0.129 0.871 35 H 0.116 0.884 36 H 0.147 0.853 37 H 0.166 0.834 38 H 0.155 0.845 39 H 0.135 0.865 40 H 0.080 0.920 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.417 -16.934 -0.593 17.510 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 -0.613 6.613 2 C 0.314 3.686 3 O -0.647 6.647 4 C -0.059 4.059 5 C -0.120 4.120 6 C -0.195 4.195 7 C 0.425 3.575 8 O -0.412 6.412 9 N -0.340 5.340 10 C -0.014 4.014 11 C -0.197 4.197 12 C 0.381 3.619 13 O -0.598 6.598 14 O -0.582 6.582 15 C -0.056 4.056 16 N 0.036 4.964 17 N -0.237 5.237 18 C 0.111 3.889 19 C -0.188 4.188 20 C -0.101 4.101 21 C -0.176 4.176 22 C -0.115 4.115 23 C -0.193 4.193 24 H 0.113 0.887 25 H 0.139 0.861 26 H 0.095 0.905 27 H 0.132 0.868 28 H 0.128 0.872 29 H 0.182 0.818 30 H 0.159 0.841 31 H 0.245 0.755 32 H 0.162 0.838 33 H 0.164 0.836 34 H 0.147 0.853 35 H 0.134 0.866 36 H 0.165 0.835 37 H 0.183 0.817 38 H 0.173 0.827 39 H 0.153 0.847 40 H 0.098 0.902 Dipole moment (debyes) X Y Z Total from point charges -5.109 -15.651 0.185 16.464 hybrid contribution 1.675 0.002 -0.963 1.932 sum -3.434 -15.649 -0.779 16.040 Atomic orbital electron populations 1.90657 1.18577 1.90699 1.61397 1.18884 0.86547 0.87198 0.75930 1.90657 1.74463 1.35758 1.63791 1.23358 0.92232 0.90237 1.00071 1.21526 1.01400 0.95931 0.93118 1.24049 0.99222 0.99125 0.97099 1.15777 0.81004 0.78666 0.82015 1.90912 1.30299 1.60980 1.58966 1.47982 1.38237 1.26182 1.21577 1.22734 0.90486 0.91099 0.97033 1.24143 1.07914 1.00699 0.86915 1.33808 0.93512 0.54138 0.80405 1.93386 1.44843 1.48140 1.73460 1.93399 1.40243 1.50767 1.73792 1.22865 0.98011 0.97437 0.87250 1.74336 1.11223 1.17173 0.93668 1.48128 1.35089 1.23641 1.16824 1.17609 0.89201 0.95652 0.86429 1.20952 0.97785 0.97367 1.02664 1.21349 0.96456 0.99853 0.92401 1.21384 1.00864 0.95424 0.99943 1.21119 0.94261 0.98064 0.98008 1.20657 1.03251 0.99364 0.96021 0.88695 0.86085 0.90487 0.86845 0.87158 0.81763 0.84114 0.75545 0.83791 0.83575 0.85303 0.86606 0.83532 0.81669 0.82731 0.84724 0.90214 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 -0.70 -46.71 15.49 19.04 0.29 -46.41 16 2 C 0.48 29.63 6.04 71.24 0.43 30.06 16 3 O -0.73 -50.47 17.97 19.04 0.34 -50.13 16 4 C 0.05 2.29 3.28 44.51 0.15 2.44 16 5 C -0.08 -3.19 6.38 30.39 0.19 -2.99 16 6 C 0.00 -0.11 7.15 45.17 0.32 0.21 16 7 C 0.64 17.48 7.81 86.34 0.67 18.15 16 8 O -0.54 -17.99 17.17 -4.40 -0.08 -18.06 16 9 N -0.60 -10.38 3.33 -816.95 -2.72 -13.10 16 10 C 0.11 1.09 5.51 86.73 0.48 1.57 16 11 C -0.16 -0.81 6.95 31.79 0.22 -0.59 16 12 C 0.40 4.06 6.78 31.98 0.22 4.27 16 13 O -0.77 -23.93 16.52 -127.47 -2.11 -26.04 16 14 O -0.75 -22.20 17.78 -127.47 -2.27 -24.46 16 15 C 0.07 0.94 6.15 86.85 0.53 1.48 16 16 N -0.15 -4.81 8.62 -43.41 -0.37 -5.19 16 17 N -0.43 -17.81 3.61 -319.36 -1.15 -18.96 16 18 C 0.21 8.05 6.08 38.25 0.23 8.28 16 19 C -0.17 -4.81 9.64 22.41 0.22 -4.59 16 20 C -0.08 -1.89 10.04 22.25 0.22 -1.66 16 21 C -0.16 -3.85 10.04 22.30 0.22 -3.63 16 22 C -0.10 -3.07 10.04 22.25 0.22 -2.85 16 23 C -0.17 -7.05 8.19 22.41 0.18 -6.87 16 24 H 0.10 4.26 8.14 -2.39 -0.02 4.25 16 25 H 0.12 4.17 8.14 -2.39 -0.02 4.15 16 26 H 0.08 3.50 7.72 -2.38 -0.02 3.48 16 27 H 0.11 1.19 7.74 -2.39 -0.02 1.17 16 28 H 0.11 1.15 7.60 -2.39 -0.02 1.13 16 29 H 0.16 -0.03 8.14 -2.39 -0.02 -0.05 16 30 H 0.14 0.79 8.14 -2.39 -0.02 0.77 16 31 H 0.23 0.29 8.14 -2.39 -0.02 0.27 16 32 H 0.33 9.39 8.90 -74.06 -0.66 8.73 16 33 H 0.33 8.97 8.90 -74.06 -0.66 8.31 16 34 H 0.13 1.92 8.04 -2.39 -0.02 1.90 16 35 H 0.12 2.09 7.48 -2.38 -0.02 2.07 16 36 H 0.15 3.37 7.66 -2.91 -0.02 3.34 16 37 H 0.17 2.29 8.06 -2.91 -0.02 2.27 16 38 H 0.16 2.59 8.06 -2.91 -0.02 2.57 16 39 H 0.13 3.72 8.06 -2.91 -0.02 3.70 16 40 H 0.08 3.89 6.32 -2.91 -0.02 3.87 16 Total: -1.00 -102.00 345.81 -5.15 -107.15 By element: Atomic # 1 Polarization: 53.54 SS G_CDS: -1.62 Total: 51.92 kcal Atomic # 6 Polarization: 38.76 SS G_CDS: 4.52 Total: 43.28 kcal Atomic # 7 Polarization: -33.01 SS G_CDS: -4.24 Total: -37.25 kcal Atomic # 8 Polarization: -161.29 SS G_CDS: -3.81 Total: -165.10 kcal Total: -102.00 -5.15 -107.15 kcal The number of atoms in the molecule is 40 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. REAL300009356166.mol2 41 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 98.796 kcal (2) G-P(sol) polarization free energy of solvation -101.998 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -3.202 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.153 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -107.151 kcal (6) G-S(sol) free energy of system = (1) + (5) -8.355 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.04 seconds