Wall clock time and date at job start Wed Jan 15 2020 15:06:47 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 C 2 2 C 1.52994 * 1 3 3 C 1.55130 * 110.94111 * 2 1 4 4 N 1.47424 * 104.71936 * 155.28673 * 3 2 1 5 5 C 1.34784 * 125.64286 * 155.82263 * 4 3 2 6 6 O 1.21523 * 120.00206 * 5.01799 * 5 4 3 7 7 C 1.48097 * 119.99932 * 185.02539 * 5 4 3 8 8 C 1.39556 * 119.96605 * 352.05369 * 7 5 4 9 9 C 1.37938 * 119.91227 * 180.02562 * 8 7 5 10 10 C 1.39093 * 119.90952 * 0.02562 * 9 8 7 11 11 C 1.39434 * 120.33901 * 359.97438 * 10 9 8 12 12 C 1.37895 * 119.81038 * 359.97438 * 11 10 9 13 13 C 1.50546 * 107.92190 * 179.97438 * 11 10 9 14 14 O 1.42654 * 109.31923 * 0.02562 * 13 11 10 15 Xx 1.42013 * 108.82897 * 359.96461 * 14 13 11 16 15 O 1.41997 * 126.48722 * 179.97438 * 15 14 13 17 16 C 1.47013 * 108.70916 * 335.55854 * 4 3 2 18 17 C 1.54329 * 107.27086 * 1.28633 * 17 4 3 19 18 N 1.46499 * 110.72298 * 140.73365 * 18 17 4 20 19 C 1.34777 * 120.00002 * 86.45368 * 19 18 17 21 20 O 1.21594 * 119.99975 * 359.97438 * 20 19 18 22 21 C 1.47508 * 119.99956 * 180.02562 * 20 19 18 23 22 N 1.31176 * 122.58066 * 359.70663 * 22 20 19 24 23 S 1.56197 * 108.93510 * 179.89309 * 23 22 20 25 24 N 1.69337 * 97.40025 * 0.32528 * 24 23 22 26 25 C 1.30925 * 106.30034 * 359.81208 * 25 24 23 27 26 O 1.35783 * 123.73900 * 179.97438 * 26 25 24 28 27 H 1.08996 * 109.47459 * 307.95255 * 1 2 3 29 28 H 1.08998 * 109.47432 * 67.95652 * 1 2 3 30 29 H 1.09005 * 109.46877 * 187.95027 * 1 2 3 31 30 H 1.09011 * 110.88357 * 235.92703 * 2 1 3 32 31 H 1.08998 * 110.49325 * 36.45219 * 3 2 1 33 32 H 1.08992 * 110.34680 * 274.05447 * 3 2 1 34 33 H 1.08004 * 120.03945 * 0.04274 * 8 7 5 35 34 H 1.08004 * 120.04731 * 179.97438 * 9 8 7 36 35 H 1.07997 * 120.02402 * 179.97438 * 12 11 10 37 36 H 1.08997 * 109.50581 * 119.98813 * 13 11 10 38 37 H 1.09004 * 109.50611 * 240.05953 * 13 11 10 39 38 H 0.96700 * 113.99928 * 0.07551 * 16 15 14 40 39 H 1.09002 * 109.88568 * 120.70114 * 17 4 3 41 40 H 1.09001 * 109.88412 * 241.86697 * 17 4 3 42 41 H 1.09002 * 110.72074 * 263.83066 * 18 17 4 43 42 H 0.96999 * 119.99812 * 266.45553 * 19 18 17 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5299 0.0000 0.0000 3 6 2.0844 1.4488 0.0000 4 7 3.4280 1.3357 0.5961 5 6 4.4490 2.1935 0.4000 6 8 4.2751 3.2073 -0.2471 7 6 5.7828 1.9004 0.9731 8 6 5.9438 0.8276 1.8510 9 6 7.1865 0.5559 2.3845 10 6 8.2756 1.3524 2.0464 11 6 8.1185 2.4251 1.1696 12 6 6.8770 2.6971 0.6347 13 6 9.4602 3.0872 1.0026 14 8 10.4283 2.3974 1.7911 15 8 10.4037 0.3938 3.3455 16 6 3.4679 0.1360 1.4448 17 6 2.0861 -0.5438 1.3425 18 7 2.2275 -2.0012 1.2969 19 6 2.2992 -2.7075 2.4426 20 8 2.2470 -2.1349 3.5140 21 6 2.4421 -4.1749 2.3967 22 7 2.4989 -4.8442 1.2699 23 16 2.6526 -6.3650 1.5910 24 7 2.6445 -6.2335 3.2792 25 6 2.5213 -4.9580 3.5478 26 8 2.4753 -4.4537 4.8077 27 1 -0.3634 0.6320 0.8103 28 1 -0.3634 0.3857 -0.9525 29 1 -0.3633 -1.0178 0.1421 30 1 1.9185 -0.5706 -0.8436 31 1 1.4538 2.0987 0.6066 32 1 2.1523 1.8286 -1.0194 33 1 5.0966 0.2107 2.1121 34 1 7.3136 -0.2735 3.0645 35 1 6.7513 3.5273 -0.0444 36 1 9.7545 3.0536 -0.0463 37 1 9.3971 4.1251 1.3297 38 1 11.3502 0.5424 3.4762 39 1 4.2425 -0.5437 1.0898 40 1 3.6659 0.4195 2.4785 41 1 1.4471 -0.2455 2.1737 42 1 2.2695 -2.4579 0.4422 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300032933843.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 15:06:47 Heat of formation + Delta-G solvation = 47.241245 kcal Electronic energy + Delta-G solvation = -33642.460026 eV Core-core repulsion = 28757.144848 eV Total energy + Delta-G solvation = -4885.315178 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 1.61 seconds Orbital eigenvalues (eV) -42.28563 -41.34157 -40.47073 -39.55793 -38.58938 -36.44309 -35.52816 -34.66297 -33.85288 -33.26146 -32.85889 -32.25355 -32.07497 -30.17414 -27.92246 -27.38287 -26.68337 -25.16189 -23.99267 -23.11118 -21.98611 -21.84531 -21.14878 -20.67360 -19.51096 -18.57774 -18.31386 -17.85421 -17.50847 -16.97759 -16.60323 -16.56921 -16.32517 -16.10875 -15.95227 -15.76166 -15.54314 -15.43997 -15.10142 -15.01278 -14.77944 -14.71457 -14.52199 -14.25458 -14.07637 -13.75155 -13.50794 -13.40361 -13.09296 -12.77830 -12.55135 -12.35428 -12.16002 -12.11716 -11.72406 -11.67975 -11.50326 -11.30166 -11.18592 -10.98418 -10.96579 -10.54612 -10.29484 -10.22820 -10.08457 -9.92314 -9.83726 -8.54279 -7.01942 -3.16975 -1.16829 -0.58645 -0.38631 0.79993 1.13652 1.33355 1.44550 1.59539 2.02243 2.15040 2.51362 2.66180 2.73692 2.86863 3.12187 3.26860 3.31890 3.36612 3.82434 3.84102 3.92707 3.93903 4.08973 4.14055 4.20912 4.28561 4.29721 4.32560 4.41757 4.48077 4.54053 4.57297 4.64617 4.68526 4.72605 4.75415 4.83617 4.98898 5.00864 5.15641 5.28439 5.38649 5.46276 6.08594 6.22832 6.26013 6.56763 6.71615 7.13787 7.24070 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.008043 B = 0.002918 C = 0.002295 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3480.477443 B = 9592.597853 C =12198.038495 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.142 4.142 2 C -0.095 4.095 3 C 0.114 3.886 4 N -0.600 5.600 5 C 0.584 3.416 6 O -0.545 6.545 7 C -0.104 4.104 8 C -0.068 4.068 9 C -0.114 4.114 10 C 0.285 3.715 11 C -0.067 4.067 12 C -0.014 4.014 13 C 0.077 3.923 14 O -0.502 6.502 15 O -0.669 6.669 16 C 0.062 3.938 17 C 0.136 3.864 18 N -0.692 5.692 19 C 0.610 3.390 20 O -0.543 6.543 21 C -0.082 4.082 22 N -0.468 5.468 23 S 0.506 5.494 24 N -0.647 5.647 25 C 0.355 3.645 26 O -0.730 6.730 27 H 0.063 0.937 28 H 0.083 0.917 29 H 0.055 0.945 30 H 0.110 0.890 31 H 0.088 0.912 32 H 0.098 0.902 33 H 0.208 0.792 34 H 0.185 0.815 35 H 0.203 0.797 36 H 0.099 0.901 37 H 0.096 0.904 38 H 0.349 0.651 39 H 0.100 0.900 40 H 0.097 0.903 41 H 0.099 0.901 42 H 0.418 0.582 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.010 15.824 -18.551 24.466 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 C -0.199 4.199 2 C -0.114 4.114 3 C -0.008 4.008 4 N -0.332 5.332 5 C 0.372 3.628 6 O -0.423 6.423 7 C -0.108 4.108 8 C -0.085 4.085 9 C -0.131 4.131 10 C 0.274 3.726 11 C -0.068 4.068 12 C -0.032 4.032 13 C -0.004 4.004 14 O -0.447 6.447 15 O -0.501 6.501 16 C -0.062 4.062 17 C 0.030 3.970 18 N -0.346 5.346 19 C 0.392 3.608 20 O -0.418 6.418 21 C -0.271 4.271 22 N -0.318 5.318 23 S 0.546 5.454 24 N -0.521 5.521 25 C 0.139 3.861 26 O -0.642 6.642 27 H 0.082 0.918 28 H 0.102 0.898 29 H 0.074 0.926 30 H 0.128 0.872 31 H 0.106 0.894 32 H 0.117 0.883 33 H 0.224 0.776 34 H 0.202 0.798 35 H 0.220 0.780 36 H 0.116 0.884 37 H 0.114 0.886 38 H 0.185 0.815 39 H 0.118 0.882 40 H 0.115 0.885 41 H 0.117 0.883 42 H 0.256 0.744 Dipole moment (debyes) X Y Z Total from point charges -2.514 15.240 -18.730 24.277 hybrid contribution 1.553 0.502 1.674 2.338 sum -0.961 15.742 -17.056 23.230 Atomic orbital electron populations 1.21717 0.91937 1.02641 1.03629 1.22691 0.97819 0.95084 0.95810 1.22587 0.80888 0.96693 1.00591 1.48210 1.12897 1.24969 1.47097 1.17475 0.82755 0.82381 0.80161 1.90832 1.83544 1.26033 1.41937 1.20205 0.94700 0.96702 0.99150 1.23169 0.94271 0.97188 0.93847 1.21969 0.86318 1.02306 1.02555 1.30730 0.50534 0.97313 0.94015 1.22829 0.97533 0.92198 0.94197 1.21214 0.85459 0.99388 0.97123 1.21030 0.84248 0.96465 0.98655 1.95016 1.31059 1.53250 1.65392 1.93460 1.27706 1.56416 1.72526 1.23197 0.99838 0.87311 0.95819 1.22141 0.95158 0.78766 1.00892 1.45518 1.74631 1.06532 1.07955 1.16838 0.76053 0.83620 0.84337 1.90805 1.49997 1.70115 1.30834 1.22594 1.17749 0.98140 0.88618 1.71979 1.16140 1.12225 1.31408 1.81098 1.59306 1.03871 1.01144 1.77113 1.44209 1.21272 1.09494 1.21216 0.85518 0.86295 0.93113 1.93858 1.72670 1.79160 1.18538 0.91816 0.89838 0.92613 0.87175 0.89352 0.88324 0.77611 0.79831 0.77977 0.88361 0.88630 0.81466 0.88204 0.88548 0.88287 0.74370 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 C -0.14 -1.42 9.31 71.98 0.67 -0.75 16 2 C -0.09 -1.01 3.27 -9.33 -0.03 -1.04 16 3 C 0.11 1.20 6.36 86.93 0.55 1.75 16 4 N -0.60 -8.02 3.32 -827.62 -2.75 -10.77 16 5 C 0.58 9.01 7.81 86.86 0.68 9.69 16 6 O -0.54 -11.02 16.66 -3.79 -0.06 -11.09 16 7 C -0.10 -1.36 5.88 -20.03 -0.12 -1.48 16 8 C -0.07 -0.91 8.59 22.52 0.19 -0.71 16 9 C -0.11 -1.92 10.08 22.40 0.23 -1.69 16 10 C 0.28 6.16 10.26 22.76 0.23 6.39 16 11 C -0.07 -1.06 6.30 -19.71 -0.12 -1.19 16 12 C -0.01 -0.15 9.58 22.50 0.22 0.06 16 13 C 0.08 1.49 7.74 71.19 0.55 2.04 16 14 O -0.50 -16.48 15.05 -128.56 -1.93 -18.42 16 15 O -0.67 -25.92 18.54 -128.56 -2.38 -28.31 16 16 C 0.06 0.93 4.62 86.73 0.40 1.33 16 17 C 0.14 2.45 2.69 46.18 0.12 2.58 16 18 N -0.69 -17.38 5.13 -440.09 -2.26 -19.64 16 19 C 0.61 24.60 7.80 86.69 0.68 25.28 16 20 O -0.54 -26.42 15.45 13.48 0.21 -26.21 16 21 C -0.08 -3.83 6.69 41.98 0.28 -3.55 16 22 N -0.47 -17.94 10.83 -77.89 -0.84 -18.78 16 23 S 0.51 19.38 24.20 -56.49 -1.37 18.02 16 24 N -0.65 -35.17 12.18 -177.23 -2.16 -37.33 16 25 C 0.35 21.12 8.19 85.12 0.70 21.81 16 26 O -0.73 -52.46 17.64 -73.63 -1.30 -53.76 16 27 H 0.06 0.65 8.07 -2.39 -0.02 0.63 16 28 H 0.08 0.54 8.14 -2.39 -0.02 0.52 16 29 H 0.05 0.73 8.14 -2.38 -0.02 0.71 16 30 H 0.11 0.92 8.01 -2.38 -0.02 0.91 16 31 H 0.09 0.86 7.99 -2.39 -0.02 0.84 16 32 H 0.10 0.94 8.09 -2.39 -0.02 0.92 16 33 H 0.21 2.62 2.75 -7.96 -0.02 2.60 16 34 H 0.18 3.05 8.06 -2.91 -0.02 3.03 16 35 H 0.20 1.43 7.66 -2.91 -0.02 1.41 16 36 H 0.10 1.46 8.14 -2.39 -0.02 1.44 16 37 H 0.10 1.44 8.14 -2.39 -0.02 1.42 16 38 H 0.35 11.71 9.30 -74.06 -0.69 11.02 16 39 H 0.10 1.37 6.55 -2.39 -0.02 1.35 16 40 H 0.10 1.50 6.81 -2.39 -0.02 1.48 16 41 H 0.10 2.14 7.59 -2.39 -0.02 2.12 16 42 H 0.42 8.82 8.02 -92.71 -0.74 8.08 16 Total: -1.00 -95.95 375.63 -11.33 -107.28 By element: Atomic # 1 Polarization: 40.20 SS G_CDS: -1.70 Total: 38.49 kcal Atomic # 6 Polarization: 55.29 SS G_CDS: 5.23 Total: 60.52 kcal Atomic # 7 Polarization: -78.52 SS G_CDS: -8.01 Total: -86.53 kcal Atomic # 8 Polarization: -132.31 SS G_CDS: -5.47 Total: -137.78 kcal Atomic # 16 Polarization: 19.38 SS G_CDS: -1.37 Total: 18.02 kcal Total: -95.95 -11.33 -107.28 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. REAL300032933843.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 154.517 kcal (2) G-P(sol) polarization free energy of solvation -95.950 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 58.567 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.326 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -107.276 kcal (6) G-S(sol) free energy of system = (1) + (5) 47.241 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.61 seconds