Wall clock time and date at job start Wed Jan 15 2020 13:14:33 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 1.21550 * 1 3 3 N 1.34779 * 119.99566 * 2 1 4 4 C 1.46494 * 120.00259 * 0.02562 * 3 2 1 5 5 C 1.53001 * 109.47049 * 174.96963 * 4 3 2 6 6 C 1.54321 * 109.88442 * 293.93962 * 5 4 3 7 7 C 1.55399 * 102.83216 * 218.48086 * 6 5 4 8 8 C 1.54922 * 101.66278 * 35.33814 * 7 6 5 9 9 N 1.47023 * 109.88432 * 175.97138 * 5 4 3 10 10 C 1.34782 * 125.65036 * 298.32834 * 9 5 4 11 11 O 1.21592 * 119.99947 * 4.72488 * 10 9 5 12 12 C 1.47511 * 119.99733 * 184.72837 * 10 9 5 13 13 N 1.31171 * 122.58498 * 359.71116 * 12 10 9 14 14 S 1.56196 * 108.93597 * 179.85263 * 13 12 10 15 15 N 1.69335 * 97.39882 * 0.35733 * 14 13 12 16 16 C 1.30924 * 106.30020 * 359.79088 * 15 14 13 17 17 O 1.35788 * 123.73568 * 180.02562 * 16 15 14 18 18 C 1.47857 * 120.00169 * 180.02562 * 2 1 3 19 19 C 1.39721 * 120.12330 * 180.02562 * 18 2 1 20 20 C 1.38073 * 120.22934 * 179.97438 * 19 18 2 21 21 C 1.38146 * 120.26575 * 359.97438 * 20 19 18 22 22 C 1.39597 * 119.89520 * 0.02562 * 21 20 19 23 23 C 1.38847 * 120.25603 * 359.97438 * 22 21 20 24 Xx 1.57053 * 106.90142 * 179.97438 * 22 21 20 25 24 O 1.42001 * 126.47833 * 180.02562 * 24 22 21 26 25 O 1.42094 * 107.04384 * 0.02562 * 24 22 21 27 26 C 1.42639 * 108.82380 * 359.97438 * 26 24 22 28 27 H 0.97004 * 119.99831 * 179.97438 * 3 2 1 29 28 H 1.09002 * 109.47378 * 294.96688 * 4 3 2 30 29 H 1.08995 * 109.47493 * 54.97098 * 4 3 2 31 30 H 1.09003 * 109.87641 * 54.95901 * 5 4 3 32 31 H 1.09001 * 110.71959 * 336.75700 * 6 5 4 33 32 H 1.09005 * 110.71879 * 100.02696 * 6 5 4 34 33 H 1.09001 * 110.89397 * 277.27109 * 7 6 5 35 34 H 1.09000 * 111.07150 * 153.48213 * 7 6 5 36 35 H 1.08996 * 110.36403 * 204.23291 * 8 7 6 37 36 H 1.09003 * 110.36207 * 81.91514 * 8 7 6 38 37 H 1.08000 * 119.89129 * 0.25500 * 19 18 2 39 38 H 1.07992 * 119.86381 * 179.97438 * 20 19 18 40 39 H 1.07999 * 120.19592 * 179.97438 * 23 22 21 41 40 H 0.96699 * 113.99740 * 179.97438 * 25 24 22 42 41 H 1.08988 * 109.50497 * 240.01586 * 27 26 24 43 42 H 1.09002 * 109.46442 * 119.96749 * 27 26 24 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 1.2155 0.0000 0.0000 3 7 1.8893 1.1673 0.0000 4 6 1.1568 2.4359 0.0006 5 6 2.1463 3.5961 0.1269 6 6 2.8324 3.5526 1.5085 7 6 2.9279 5.0550 1.8939 8 6 1.6147 5.6164 1.2935 9 7 1.4302 4.8766 0.0318 10 6 0.7227 5.3038 -1.0329 11 8 0.5662 4.5728 -1.9919 12 6 0.1384 6.6582 -1.0348 13 7 0.2710 7.4862 -0.0261 14 16 -0.4646 8.8215 -0.3663 15 7 -1.0269 8.3760 -1.9002 16 6 -0.6025 7.1548 -2.1068 17 8 -0.8554 6.4501 -3.2396 18 6 1.9548 -1.2805 -0.0006 19 6 3.3520 -1.2834 0.0000 20 6 4.0446 -2.4779 0.0000 21 6 3.3617 -3.6787 0.0000 22 6 1.9658 -3.6853 -0.0006 23 6 1.2605 -2.4892 -0.0006 24 8 0.1805 -5.6722 -0.0022 25 8 2.6987 -5.9780 -0.0002 26 6 3.8303 -5.1097 0.0002 27 1 2.8593 1.1673 0.0004 28 1 0.5991 2.5339 -0.9308 29 1 0.4646 2.4555 0.8423 30 1 2.8961 3.5312 -0.6616 31 1 2.2189 3.0088 2.2269 32 1 3.8247 3.1077 1.4325 33 1 3.7988 5.5202 1.4321 34 1 2.9479 5.1814 2.9764 35 1 1.7136 6.6838 1.0965 36 1 0.7791 5.4301 1.9683 37 1 3.8922 -0.3482 0.0050 38 1 5.1245 -2.4733 0.0000 39 1 0.1806 -2.4954 -0.0014 40 1 0.1105 -6.6366 -0.0028 41 1 4.4321 -5.2957 -0.8892 42 1 4.4305 -5.2956 0.8909 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 REAL300032087195.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 13:14:33 Heat of formation + Delta-G solvation = 23.579463 kcal Electronic energy + Delta-G solvation = -32905.235146 eV Core-core repulsion = 28018.893916 eV Total energy + Delta-G solvation = -4886.341230 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 = 2.56 seconds Orbital eigenvalues (eV) -42.00606 -41.55598 -40.33437 -39.77323 -38.32555 -36.70939 -36.21247 -34.84960 -33.15145 -32.71526 -32.39350 -32.03665 -31.68248 -30.90681 -27.86668 -27.48658 -26.16788 -24.16598 -23.94500 -23.60272 -22.43283 -21.65611 -21.16567 -20.21126 -19.69306 -19.13453 -18.05078 -17.81413 -17.32590 -17.27724 -16.77067 -16.56065 -16.45893 -16.05843 -15.99408 -15.51250 -15.29563 -15.27100 -15.06738 -15.00720 -14.90701 -14.42756 -14.31186 -14.24528 -13.98430 -13.88404 -13.62335 -13.37792 -13.22901 -13.01760 -12.61010 -12.50447 -12.00698 -11.84559 -11.65418 -11.56363 -11.41948 -11.09530 -11.01105 -10.92770 -10.81882 -10.58426 -10.34311 -10.03200 -9.90564 -9.74611 -9.44042 -8.58021 -6.67222 -2.96730 -1.03318 -0.64158 -0.44884 0.74487 1.23164 1.28229 1.45734 1.58065 2.07227 2.10636 2.46011 2.58316 2.69179 3.14745 3.20343 3.34789 3.46687 3.54845 3.72255 3.84450 3.86594 4.04050 4.10499 4.15564 4.17811 4.27394 4.32401 4.34093 4.42662 4.44029 4.61102 4.62299 4.66257 4.84717 4.91809 4.99157 5.01355 5.02456 5.07313 5.10879 5.20654 5.42807 5.56147 6.16865 6.22416 6.41457 6.91632 7.07636 7.16431 7.20733 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.018533 B = 0.001848 C = 0.001751 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1510.465115 B =15148.900170 C =15982.474577 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.579 6.579 2 C 0.552 3.448 3 N -0.679 5.679 4 C 0.113 3.887 5 C 0.125 3.875 6 C -0.113 4.113 7 C -0.118 4.118 8 C 0.086 3.914 9 N -0.602 5.602 10 C 0.611 3.389 11 O -0.552 6.552 12 C -0.082 4.082 13 N -0.456 5.456 14 S 0.503 5.497 15 N -0.644 5.644 16 C 0.355 3.645 17 O -0.733 6.733 18 C -0.073 4.073 19 C -0.041 4.041 20 C -0.007 4.007 21 C -0.078 4.078 22 C 0.275 3.725 23 C -0.096 4.096 24 O -1.021 7.021 25 O -0.413 6.413 26 C 0.077 3.923 27 H 0.427 0.573 28 H 0.035 0.965 29 H 0.063 0.937 30 H 0.094 0.906 31 H 0.088 0.912 32 H 0.137 0.863 33 H 0.086 0.914 34 H 0.113 0.887 35 H 0.090 0.910 36 H 0.062 0.938 37 H 0.221 0.779 38 H 0.263 0.737 39 H 0.138 0.862 40 H 0.275 0.725 41 H 0.248 0.752 42 H 0.250 0.750 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 33.451 -9.301 17.799 39.016 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 -0.459 6.459 2 C 0.338 3.662 3 N -0.333 5.333 4 C -0.013 4.013 5 C 0.022 3.978 6 C -0.151 4.151 7 C -0.156 4.156 8 C -0.036 4.036 9 N -0.337 5.337 10 C 0.395 3.605 11 O -0.428 6.428 12 C -0.270 4.270 13 N -0.306 5.306 14 S 0.543 5.457 15 N -0.517 5.517 16 C 0.138 3.862 17 O -0.646 6.646 18 C -0.076 4.076 19 C -0.059 4.059 20 C -0.023 4.023 21 C -0.080 4.080 22 C 0.264 3.736 23 C -0.115 4.115 24 O -0.838 6.838 25 O -0.355 6.355 26 C -0.005 4.005 27 H 0.268 0.732 28 H 0.054 0.946 29 H 0.082 0.918 30 H 0.112 0.888 31 H 0.106 0.894 32 H 0.155 0.845 33 H 0.105 0.895 34 H 0.131 0.869 35 H 0.108 0.892 36 H 0.080 0.920 37 H 0.237 0.763 38 H 0.279 0.721 39 H 0.156 0.844 40 H 0.103 0.897 41 H 0.260 0.740 42 H 0.263 0.737 Dipole moment (debyes) X Y Z Total from point charges 31.828 -7.638 17.718 37.219 hybrid contribution -2.270 -2.700 -1.540 3.850 sum 29.558 -10.338 16.177 35.245 Atomic orbital electron populations 1.90918 1.16329 1.87805 1.50815 1.18299 0.86723 0.84444 0.76709 1.45247 1.11307 1.03310 1.73449 1.21605 0.95501 0.82712 1.01443 1.22036 0.92650 0.80779 1.02332 1.22929 1.02951 0.97641 0.91535 1.22859 0.95153 0.94896 1.02691 1.22887 0.99387 0.98389 0.82981 1.48240 1.50656 1.19855 1.14937 1.16692 0.77978 0.83780 0.82041 1.90782 1.60034 1.55753 1.36226 1.22516 1.11597 0.99097 0.93836 1.72301 1.21132 1.08313 1.28812 1.81025 1.37743 1.16886 1.10025 1.77077 1.39358 1.18982 1.16269 1.21170 0.86285 0.87030 0.91665 1.93850 1.75924 1.65225 1.29605 1.19687 0.95083 0.87405 1.05469 1.22533 0.89277 1.03479 0.90597 1.21863 1.04085 0.83438 0.92909 1.23253 0.83813 1.02085 0.98800 1.29253 0.81673 0.51909 1.10759 1.21535 1.04514 0.87618 0.97808 1.93478 1.73776 1.16630 1.99880 1.95421 1.46535 1.64940 1.28603 1.23242 0.93663 0.82812 1.00785 0.73160 0.94605 0.91813 0.88800 0.89354 0.84539 0.89531 0.86869 0.89151 0.91986 0.76268 0.72106 0.84416 0.89700 0.73962 0.73721 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -0.58 -20.23 16.34 -3.87 -0.06 -20.30 16 2 C 0.55 11.08 7.77 86.79 0.67 11.75 16 3 N -0.68 -9.13 5.30 -465.97 -2.47 -11.60 16 4 C 0.11 2.84 5.06 86.38 0.44 3.27 16 5 C 0.13 2.51 2.95 45.34 0.13 2.65 16 6 C -0.11 -0.81 6.19 31.87 0.20 -0.62 16 7 C -0.12 -1.23 7.09 32.08 0.23 -1.00 16 8 C 0.09 2.03 6.21 86.86 0.54 2.57 16 9 N -0.60 -19.31 3.06 -791.77 -2.43 -21.74 16 10 C 0.61 29.43 7.65 86.69 0.66 30.09 16 11 O -0.55 -31.61 14.53 13.48 0.20 -31.42 16 12 C -0.08 -4.30 6.62 41.98 0.28 -4.03 16 13 N -0.46 -19.14 7.97 -77.91 -0.62 -19.76 16 14 S 0.50 20.50 24.20 -56.49 -1.37 19.13 16 15 N -0.64 -37.01 12.18 -177.23 -2.16 -39.17 16 16 C 0.35 22.76 8.19 85.12 0.70 23.45 16 17 O -0.73 -56.55 17.64 -73.69 -1.30 -57.85 16 18 C -0.07 -0.76 5.87 -20.09 -0.12 -0.88 16 19 C -0.04 0.25 9.54 22.59 0.22 0.46 16 20 C -0.01 0.08 10.02 22.21 0.22 0.30 16 21 C -0.08 -0.01 6.31 -19.60 -0.12 -0.14 16 22 C 0.27 5.28 10.26 22.74 0.23 5.51 16 23 C -0.10 -1.95 9.64 22.69 0.22 -1.73 16 24 O -1.02 -59.88 18.54 -128.57 -2.38 -62.27 16 25 O -0.41 -10.29 15.05 -128.57 -1.93 -12.22 16 26 C 0.08 -0.06 7.74 71.20 0.55 0.49 16 27 H 0.43 0.16 6.41 -92.71 -0.59 -0.43 16 28 H 0.04 1.37 6.59 -2.39 -0.02 1.35 16 29 H 0.06 1.77 8.04 -2.39 -0.02 1.75 16 30 H 0.09 1.68 8.14 -2.39 -0.02 1.66 16 31 H 0.09 0.59 7.79 -2.39 -0.02 0.57 16 32 H 0.14 -0.38 8.14 -2.38 -0.02 -0.39 16 33 H 0.09 0.80 8.14 -2.39 -0.02 0.78 16 34 H 0.11 0.62 8.14 -2.39 -0.02 0.60 16 35 H 0.09 2.48 5.74 -2.39 -0.01 2.46 16 36 H 0.06 1.48 8.14 -2.39 -0.02 1.46 16 37 H 0.22 -3.57 6.39 -2.91 -0.02 -3.59 16 38 H 0.26 -6.77 8.06 -2.91 -0.02 -6.80 16 39 H 0.14 4.21 7.65 -2.91 -0.02 4.19 16 40 H 0.28 15.62 9.30 -74.06 -0.69 14.93 16 41 H 0.25 -2.80 8.14 -2.39 -0.02 -2.82 16 42 H 0.25 -3.01 8.14 -2.39 -0.02 -3.03 16 Total: -1.00 -161.30 374.90 -11.03 -172.33 By element: Atomic # 1 Polarization: 14.25 SS G_CDS: -1.55 Total: 12.70 kcal Atomic # 6 Polarization: 67.11 SS G_CDS: 5.05 Total: 72.16 kcal Atomic # 7 Polarization: -84.59 SS G_CDS: -7.67 Total: -92.27 kcal Atomic # 8 Polarization: -178.56 SS G_CDS: -5.49 Total: -184.05 kcal Atomic # 16 Polarization: 20.50 SS G_CDS: -1.37 Total: 19.13 kcal Total: -161.30 -11.03 -172.33 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. REAL300032087195.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 195.908 kcal (2) G-P(sol) polarization free energy of solvation -161.298 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 34.610 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.031 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -172.329 kcal (6) G-S(sol) free energy of system = (1) + (5) 23.579 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.56 seconds