Wall clock time and date at job start Mon Jan 13 2020 20:07:34 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 1.21288 * 1 3 3 C 1.50702 * 119.99904 * 2 1 4 4 C 1.52999 * 109.47171 * 0.02562 * 3 2 1 5 5 C 1.50697 * 109.46777 * 179.97438 * 4 3 2 6 6 C 1.38066 * 120.14536 * 264.99684 * 5 4 3 7 7 C 1.38400 * 120.05366 * 179.97438 * 6 5 4 8 8 C 1.38363 * 120.38252 * 359.97438 * 7 6 5 9 9 C 1.37977 * 120.07608 * 359.97438 * 8 7 6 10 10 C 1.39094 * 120.14370 * 84.72903 * 5 4 3 11 Xx 1.57027 * 132.96809 * 0.58085 * 10 5 4 12 11 O 1.42000 * 126.47953 * 359.41453 * 11 10 5 13 12 O 1.42111 * 107.04046 * 179.59962 * 11 10 5 14 13 C 1.42658 * 108.78378 * 359.81556 * 13 11 10 15 14 N 1.34776 * 119.99600 * 180.02562 * 2 1 3 16 15 C 1.39799 * 120.00178 * 354.51198 * 15 2 1 17 16 C 1.38689 * 120.12139 * 334.99669 * 16 15 2 18 17 C 1.38177 * 120.05743 * 179.97438 * 17 16 15 19 18 C 1.38450 * 120.29968 * 0.02562 * 18 17 16 20 19 Cl 1.73602 * 119.88342 * 180.02562 * 19 18 17 21 20 C 1.38178 * 120.23523 * 359.97438 * 19 18 17 22 21 C 1.39194 * 119.93926 * 359.72771 * 21 19 18 23 22 C 1.48401 * 120.14933 * 180.29552 * 22 21 19 24 23 N 1.32875 * 126.66522 * 179.91303 * 23 22 21 25 24 N 1.28930 * 107.54895 * 179.83884 * 24 23 22 26 25 N 1.28730 * 109.11337 * 0.43541 * 25 24 23 27 26 N 1.28931 * 109.11465 * 359.72967 * 26 25 24 28 27 H 1.08996 * 109.47069 * 240.00428 * 3 2 1 29 28 H 1.09002 * 109.46874 * 120.00457 * 3 2 1 30 29 H 1.09002 * 109.47303 * 299.99838 * 4 3 2 31 30 H 1.09006 * 109.47160 * 59.99908 * 4 3 2 32 31 H 1.07997 * 119.97167 * 359.97438 * 6 5 4 33 32 H 1.08003 * 119.80203 * 180.02562 * 7 6 5 34 33 H 1.07999 * 119.96148 * 180.02562 * 8 7 6 35 34 H 0.96707 * 113.99800 * 180.19246 * 12 11 10 36 35 H 1.09005 * 109.50383 * 240.01352 * 14 13 11 37 36 H 1.09007 * 109.46744 * 119.96558 * 14 13 11 38 37 H 0.96998 * 119.99394 * 174.51299 * 15 2 1 39 38 H 1.07999 * 119.96683 * 359.97438 * 17 16 15 40 39 H 1.07999 * 119.84781 * 180.02562 * 18 17 16 41 40 H 1.07999 * 120.03111 * 180.02562 * 21 19 18 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 1.2129 0.0000 0.0000 3 6 1.9664 1.3051 0.0000 4 6 0.9721 2.4680 0.0006 5 6 1.7257 3.7731 0.0013 6 6 1.9823 4.4250 1.1910 7 6 2.6750 5.6232 1.1894 8 6 3.1150 6.1755 -0.0004 9 6 2.8654 5.5325 -1.1954 10 6 2.1706 4.3233 -1.1962 11 8 1.4187 2.6870 -3.1687 12 8 2.7019 4.8526 -3.4833 13 6 3.2043 5.8727 -2.6218 14 7 1.8867 -1.1672 -0.0005 15 6 1.1924 -2.3752 0.1147 16 6 -0.0505 -2.4077 0.7291 17 6 -0.7358 -3.6023 0.8418 18 6 -0.1872 -4.7719 0.3439 19 17 -1.0579 -6.2666 0.4908 20 6 1.0503 -4.7536 -0.2705 21 6 1.7465 -3.5547 -0.3949 22 6 3.0730 -3.5285 -1.0597 23 7 3.8446 -2.4635 -1.2494 24 7 4.9103 -2.8590 -1.8577 25 7 4.8318 -4.1272 -2.0641 26 7 3.7171 -4.5646 -1.5861 27 1 2.5929 1.3629 -0.8900 28 1 2.5931 1.3628 0.8900 29 1 0.3451 2.4105 -0.8891 30 1 0.3458 2.4101 0.8909 31 1 1.6422 3.9996 2.1236 32 1 2.8738 6.1295 2.1225 33 1 3.6553 7.1106 0.0063 34 1 1.4541 2.5812 -4.1293 35 1 2.7514 6.8282 -2.8865 36 1 4.2867 5.9403 -2.7316 37 1 2.8533 -1.1691 -0.0809 38 1 -0.4832 -1.4985 1.1197 39 1 -1.7037 -3.6236 1.3204 40 1 1.4749 -5.6678 -0.6580 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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) Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300019898619.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 20:07:34 Heat of formation + Delta-G solvation = 147.896017 kcal Electronic energy + Delta-G solvation = -31767.073081 eV Core-core repulsion = 27036.420534 eV Total energy + Delta-G solvation = -4730.652546 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 371.092 amu Computer time = 4.33 seconds Orbital eigenvalues (eV) -43.54025 -41.78869 -41.09710 -39.72610 -37.55318 -36.56166 -35.76993 -35.09592 -33.59348 -33.09596 -33.03889 -32.02920 -31.62523 -30.71277 -29.91863 -26.76592 -26.31232 -24.94371 -24.11906 -22.85508 -22.60769 -22.01372 -21.82886 -21.28291 -18.79793 -18.37915 -17.84207 -17.41315 -17.17395 -16.76707 -16.53138 -16.17816 -16.00370 -15.95195 -15.76417 -15.57827 -15.31486 -15.09661 -14.82370 -14.56524 -14.51199 -14.42277 -14.12766 -14.09218 -13.54601 -13.48237 -13.13346 -13.06531 -12.77631 -12.59177 -12.51093 -12.24347 -11.98502 -11.47894 -11.47399 -11.33899 -11.13468 -10.97448 -10.92474 -10.89095 -10.78362 -10.56924 -10.04244 -9.94941 -9.60886 -8.92260 -6.90349 -2.88472 -0.58426 -0.34450 -0.16514 0.09531 1.08163 1.41387 1.88617 1.96239 2.00786 2.12635 2.72673 2.79222 2.95061 3.19767 3.26698 3.44006 3.59200 3.72209 3.79246 3.87022 3.95169 4.01518 4.14217 4.18592 4.25776 4.38039 4.42803 4.45192 4.52504 4.62741 4.66756 4.82425 4.83952 4.91726 4.94460 4.98652 4.99320 5.09232 5.21518 5.30831 5.34904 5.46016 5.50913 5.60216 5.76142 6.01292 6.26141 6.40094 6.94511 8.77735 Molecular weight = 371.09amu Principal moments of inertia in cm(-1) A = 0.011259 B = 0.002466 C = 0.002200 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2486.245187 B =11350.474994 C =12726.637833 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.548 6.548 2 C 0.515 3.485 3 C -0.129 4.129 4 C -0.062 4.062 5 C -0.083 4.083 6 C -0.057 4.057 7 C -0.061 4.061 8 C -0.069 4.069 9 C -0.079 4.079 10 C 0.261 3.739 11 O -0.683 6.683 12 O -0.546 6.546 13 C 0.074 3.926 14 N -0.660 5.660 15 C 0.162 3.838 16 C -0.121 4.121 17 C -0.075 4.075 18 C -0.053 4.053 19 Cl -0.057 7.057 20 C -0.073 4.073 21 C -0.025 4.025 22 C 0.096 3.904 23 N -0.388 5.388 24 N -0.200 5.200 25 N -0.206 5.206 26 N -0.385 5.385 27 H 0.076 0.924 28 H 0.145 0.855 29 H 0.058 0.942 30 H 0.131 0.869 31 H 0.214 0.786 32 H 0.216 0.784 33 H 0.212 0.788 34 H 0.336 0.664 35 H 0.089 0.911 36 H 0.080 0.920 37 H 0.425 0.575 38 H 0.168 0.832 39 H 0.173 0.827 40 H 0.131 0.869 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.573 22.855 19.474 30.967 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 -0.427 6.427 2 C 0.305 3.695 3 C -0.168 4.168 4 C -0.099 4.099 5 C -0.084 4.084 6 C -0.074 4.074 7 C -0.077 4.077 8 C -0.086 4.086 9 C -0.080 4.080 10 C 0.252 3.748 11 O -0.514 6.514 12 O -0.493 6.493 13 C -0.008 4.008 14 N -0.307 5.307 15 C 0.063 3.937 16 C -0.141 4.141 17 C -0.094 4.094 18 C -0.081 4.081 19 Cl -0.028 7.028 20 C -0.095 4.095 21 C -0.032 4.032 22 C -0.183 4.183 23 N -0.253 5.253 24 N -0.192 5.192 25 N -0.198 5.198 26 N -0.249 5.249 27 H 0.095 0.905 28 H 0.163 0.837 29 H 0.076 0.924 30 H 0.149 0.851 31 H 0.231 0.769 32 H 0.233 0.767 33 H 0.228 0.772 34 H 0.170 0.830 35 H 0.106 0.894 36 H 0.098 0.902 37 H 0.268 0.732 38 H 0.185 0.815 39 H 0.191 0.809 40 H 0.149 0.851 Dipole moment (debyes) X Y Z Total from point charges -7.461 22.752 19.528 30.898 hybrid contribution 0.035 -1.352 -2.570 2.904 sum -7.426 21.400 16.958 28.297 Atomic orbital electron populations 1.90597 1.14564 1.87874 1.49646 1.21221 0.88093 0.85895 0.74256 1.21675 0.99243 0.89581 1.06316 1.20381 0.96364 0.87136 1.06051 1.20937 1.00614 0.99978 0.86842 1.22017 0.97449 0.94732 0.93187 1.22302 0.91630 0.93324 1.00479 1.21735 0.99130 1.01567 0.86153 1.22951 0.97014 0.89051 0.98977 1.30272 1.07626 0.87408 0.49466 1.93420 1.83370 1.50756 1.23882 1.95072 1.80391 1.39860 1.34022 1.20959 0.99805 0.94547 0.85458 1.44146 1.13003 1.03848 1.69733 1.18058 0.94064 0.84856 0.96705 1.21376 0.92878 1.00010 0.99874 1.21272 1.01029 0.88945 0.98191 1.20668 0.93669 0.88761 1.04955 1.98338 1.75357 1.32348 1.96798 1.20791 0.93362 0.97069 0.98284 1.17345 0.90960 0.93943 1.00909 1.24200 0.98764 0.88447 1.06918 1.74201 1.02149 1.28759 1.20190 1.77862 1.17300 1.06968 1.17028 1.77916 1.14137 1.05730 1.21987 1.74832 1.03518 1.29876 1.16667 0.90522 0.83715 0.92366 0.85066 0.76913 0.76706 0.77162 0.82954 0.89379 0.90234 0.73189 0.81485 0.80930 0.85114 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 51. 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 -0.55 -19.98 13.16 -3.06 -0.04 -20.02 16 2 C 0.52 17.51 7.63 87.66 0.67 18.18 16 3 C -0.13 -3.27 5.68 29.85 0.17 -3.10 16 4 C -0.06 -1.30 4.62 29.85 0.14 -1.16 16 5 C -0.08 -1.22 5.16 -19.70 -0.10 -1.32 16 6 C -0.06 -0.08 9.68 22.27 0.22 0.13 16 7 C -0.06 0.22 10.04 22.34 0.22 0.44 16 8 C -0.07 -0.09 10.04 22.24 0.22 0.14 16 9 C -0.08 -1.18 6.31 -19.69 -0.12 -1.30 16 10 C 0.26 6.05 9.97 22.77 0.23 6.28 16 11 O -0.68 -32.43 17.75 -128.58 -2.28 -34.71 16 12 O -0.55 -21.95 15.05 -128.58 -1.94 -23.89 16 13 C 0.07 1.70 7.74 71.18 0.55 2.25 16 14 N -0.66 -25.81 5.01 -302.94 -1.52 -27.33 16 15 C 0.16 6.59 6.43 38.39 0.25 6.84 16 16 C -0.12 -4.03 8.71 22.36 0.19 -3.83 16 17 C -0.07 -2.17 9.81 22.31 0.22 -1.95 16 18 C -0.05 -1.74 6.31 22.31 0.14 -1.60 16 19 Cl -0.06 -1.59 28.95 -2.72 -0.08 -1.67 16 20 C -0.07 -2.99 9.47 22.49 0.21 -2.78 16 21 C -0.03 -1.18 5.89 -19.93 -0.12 -1.30 16 22 C 0.10 5.39 7.88 137.40 1.08 6.47 16 23 N -0.39 -22.36 9.58 -52.26 -0.50 -22.86 16 24 N -0.20 -12.43 13.45 37.02 0.50 -11.93 16 25 N -0.21 -13.03 13.45 37.02 0.50 -12.53 16 26 N -0.38 -23.31 12.15 -52.26 -0.64 -23.95 16 27 H 0.08 2.49 8.14 -2.39 -0.02 2.47 16 28 H 0.15 2.29 8.14 -2.39 -0.02 2.27 16 29 H 0.06 1.81 7.30 -2.39 -0.02 1.80 16 30 H 0.13 1.80 8.01 -2.38 -0.02 1.78 16 31 H 0.21 -1.38 8.06 -2.91 -0.02 -1.40 16 32 H 0.22 -2.84 8.06 -2.91 -0.02 -2.86 16 33 H 0.21 -1.45 8.06 -2.91 -0.02 -1.48 16 34 H 0.34 15.24 9.30 -74.05 -0.69 14.55 16 35 H 0.09 1.61 8.14 -2.38 -0.02 1.59 16 36 H 0.08 1.57 8.14 -2.38 -0.02 1.55 16 37 H 0.42 17.78 5.96 -92.71 -0.55 17.23 16 38 H 0.17 5.12 5.80 -2.91 -0.02 5.10 16 39 H 0.17 3.63 8.06 -2.91 -0.02 3.60 16 40 H 0.13 5.55 7.88 -2.91 -0.02 5.53 16 Total: -1.00 -101.46 368.99 -3.31 -104.77 By element: Atomic # 1 Polarization: 53.23 SS G_CDS: -1.49 Total: 51.74 kcal Atomic # 6 Polarization: 18.21 SS G_CDS: 4.17 Total: 22.38 kcal Atomic # 7 Polarization: -96.94 SS G_CDS: -1.66 Total: -98.60 kcal Atomic # 8 Polarization: -74.37 SS G_CDS: -4.26 Total: -78.63 kcal Atomic # 17 Polarization: -1.59 SS G_CDS: -0.08 Total: -1.67 kcal Total: -101.46 -3.31 -104.77 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. REAL300019898619.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 252.669 kcal (2) G-P(sol) polarization free energy of solvation -101.460 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 151.209 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.313 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -104.773 kcal (6) G-S(sol) free energy of system = (1) + (5) 147.896 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.33 seconds