Wall clock time and date at job start Mon Jan 13 2020 22:12:29 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 1.21918 * 1 3 3 O 1.21918 * 120.00410 * 2 1 4 4 C 1.50698 * 119.99764 * 179.97438 * 2 1 3 5 5 C 1.50701 * 109.23892 * 0.02562 * 4 2 1 6 6 O 1.21281 * 120.00011 * 245.84145 * 5 4 2 7 7 N 1.34773 * 120.00025 * 65.84592 * 5 4 2 8 8 C 1.46927 * 120.63169 * 353.55128 * 7 5 4 9 9 C 1.53185 * 108.77869 * 233.59213 * 8 7 5 10 10 C 1.53047 * 109.31214 * 305.36244 * 9 8 7 11 11 C 1.53041 * 109.53555 * 61.36400 * 10 9 8 12 12 C 1.53003 * 109.49858 * 178.68178 * 11 10 9 13 Xx 1.56999 * 109.47154 * 294.84373 * 12 11 10 14 13 O 1.42002 * 119.99952 * 359.97438 * 13 12 11 15 14 O 1.42005 * 119.99839 * 179.72153 * 13 12 11 16 15 C 1.46931 * 120.62912 * 173.53428 * 7 5 4 17 16 C 1.52590 * 109.24563 * 119.44505 * 4 2 1 18 17 C 1.52966 * 110.02369 * 190.29629 * 17 4 2 19 18 S 1.81673 * 108.96991 * 296.31297 * 18 17 4 20 19 O 1.42097 * 108.66409 * 299.97075 * 19 18 17 21 20 O 1.42101 * 108.74912 * 168.66525 * 19 18 17 22 21 C 1.81663 * 101.30862 * 54.30420 * 19 18 17 23 22 C 1.52593 * 109.24393 * 240.56241 * 4 2 1 24 23 H 1.09005 * 109.58343 * 353.37506 * 8 7 5 25 24 H 1.08997 * 109.58724 * 113.80123 * 8 7 5 26 25 H 1.09002 * 109.50203 * 65.31286 * 9 8 7 27 26 H 1.08997 * 109.49964 * 185.41251 * 9 8 7 28 27 H 1.08995 * 109.46021 * 301.34597 * 10 9 8 29 28 H 1.08998 * 109.46296 * 181.38192 * 10 9 8 30 29 H 1.09003 * 109.52256 * 58.60333 * 11 10 9 31 30 H 1.08991 * 109.47116 * 174.83809 * 12 11 10 32 31 H 1.08998 * 109.46530 * 54.83846 * 12 11 10 33 32 H 0.96703 * 113.99638 * 180.02562 * 14 13 12 34 33 H 0.96696 * 113.99824 * 179.97438 * 15 13 12 35 34 H 1.08992 * 109.59172 * 6.62341 * 16 7 5 36 35 H 1.09001 * 109.58273 * 246.19656 * 16 7 5 37 36 H 1.09005 * 109.37884 * 310.40533 * 17 4 2 38 37 H 1.08998 * 109.38413 * 70.08797 * 17 4 2 39 38 H 1.08998 * 109.56158 * 176.47271 * 18 17 4 40 39 H 1.08989 * 109.56857 * 56.16220 * 18 17 4 41 40 H 1.08998 * 109.55383 * 185.84361 * 22 19 18 42 41 H 1.09003 * 109.54983 * 65.55324 * 22 19 18 43 42 H 1.09004 * 109.38161 * 289.90845 * 23 4 2 44 43 H 1.09000 * 109.38800 * 49.69416 * 23 4 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9726 -1.3051 0.0006 5 6 0.9886 -2.4465 0.0005 6 8 0.9179 -3.1863 0.9589 7 7 0.1873 -2.6453 -1.0648 8 6 0.1600 -1.6794 -2.1716 9 6 -1.2901 -1.2503 -2.4159 10 6 -2.1540 -2.4928 -2.6445 11 6 -2.1160 -3.3790 -1.3974 12 6 -3.0060 -4.6045 -1.6145 13 8 -4.8342 -2.7698 -1.6620 14 8 -5.5222 -5.1118 -1.9640 15 6 -0.6753 -3.8323 -1.1415 16 6 2.8374 -1.3872 -1.2539 17 6 3.4096 -2.7978 -1.4043 18 16 4.5089 -3.1421 0.0005 19 8 5.5604 -2.1862 0.0000 20 8 4.8281 -4.5268 0.0021 21 6 3.4103 -2.7972 1.4055 22 6 2.8373 -1.3861 1.2553 23 1 0.7600 -0.8076 -1.9106 24 1 0.5601 -2.1446 -3.0725 25 1 -1.6595 -0.7052 -1.5472 26 1 -1.3363 -0.6083 -3.2955 27 1 -1.7691 -3.0505 -3.4982 28 1 -3.1818 -2.1890 -2.8429 29 1 -2.4778 -2.8144 -0.5381 30 1 -2.9075 -5.2801 -0.7649 31 1 -2.6998 -5.1190 -2.5253 32 1 -5.7789 -2.5863 -1.7564 33 1 -6.4103 -4.7358 -2.0335 34 1 -0.6264 -4.3810 -0.2010 35 1 -0.3432 -4.4730 -1.9584 36 1 2.2308 -1.1488 -2.1276 37 1 3.6554 -0.6709 -1.1770 38 1 3.9740 -2.8655 -2.3343 39 1 2.5956 -3.5225 -1.4165 40 1 3.9751 -2.8644 2.3353 41 1 2.5962 -3.5219 1.4184 42 1 3.6553 -0.6699 1.1777 43 1 2.2303 -1.1488 2.1290 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300009850757.mol2 44 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 22:12:29 Heat of formation + Delta-G solvation = -175.765361 kcal Electronic energy + Delta-G solvation = -32476.093682 eV Core-core repulsion = 27882.066925 eV Total energy + Delta-G solvation = -4594.026757 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 335.136 amu Computer time = 1.86 seconds Orbital eigenvalues (eV) -42.48204 -39.77947 -38.97917 -38.13884 -37.12583 -36.69367 -35.35267 -34.70071 -32.98834 -32.80035 -32.63313 -32.18780 -29.74562 -27.53900 -26.66973 -24.78528 -23.51271 -23.21322 -21.84800 -21.01063 -20.03063 -19.65580 -18.00136 -17.95801 -17.41363 -17.27119 -17.02811 -16.49964 -16.21034 -16.08654 -15.79010 -15.58234 -15.34694 -15.18392 -15.04564 -14.81451 -14.72422 -14.53620 -14.16040 -14.09431 -13.79834 -13.68926 -13.45524 -13.40667 -13.24058 -13.14230 -12.99168 -12.78117 -12.39604 -12.31063 -12.04364 -11.85169 -11.72468 -11.66134 -10.95553 -10.86731 -10.79722 -10.64320 -10.30237 -10.16056 -9.96225 -9.67669 -9.53798 -6.30489 -1.98409 -0.94764 1.35547 1.66778 1.88286 2.61870 2.76644 2.83851 2.91149 3.21942 3.35439 3.42179 3.51321 3.57903 3.62520 3.73143 3.80457 3.90586 4.00582 4.04633 4.08985 4.17514 4.21159 4.37043 4.42563 4.46237 4.53186 4.59525 4.66578 4.70591 4.80124 4.86931 4.90592 5.00102 5.05310 5.12315 5.36120 5.45954 5.56611 6.16380 6.64510 6.81678 6.99558 7.97591 8.28152 Molecular weight = 335.14amu Principal moments of inertia in cm(-1) A = 0.017040 B = 0.004550 C = 0.004029 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1642.763248 B = 6152.296870 C = 6948.198504 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.699 6.699 2 C 0.503 3.497 3 O -0.718 6.718 4 C -0.167 4.167 5 C 0.553 3.447 6 O -0.559 6.559 7 N -0.587 5.587 8 C 0.100 3.900 9 C -0.129 4.129 10 C -0.112 4.112 11 C -0.163 4.163 12 C 0.414 3.586 13 O -0.740 6.740 14 O -0.797 6.797 15 C 0.125 3.875 16 C -0.100 4.100 17 C -0.587 4.587 18 S 2.424 3.576 19 O -0.972 6.972 20 O -0.968 6.968 21 C -0.615 4.615 22 C -0.070 4.070 23 H 0.071 0.929 24 H 0.118 0.882 25 H 0.030 0.970 26 H 0.080 0.920 27 H 0.115 0.885 28 H 0.072 0.928 29 H 0.079 0.921 30 H 0.185 0.815 31 H 0.206 0.794 32 H 0.322 0.678 33 H 0.322 0.678 34 H 0.114 0.886 35 H 0.152 0.848 36 H 0.113 0.887 37 H 0.089 0.911 38 H 0.181 0.819 39 H 0.150 0.850 40 H 0.148 0.852 41 H 0.171 0.829 42 H 0.084 0.916 43 H 0.060 0.940 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.679 -14.451 -8.637 17.233 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 -0.616 6.616 2 C 0.339 3.661 3 O -0.635 6.635 4 C -0.172 4.172 5 C 0.343 3.657 6 O -0.440 6.440 7 N -0.317 5.317 8 C -0.021 4.021 9 C -0.168 4.168 10 C -0.149 4.149 11 C -0.182 4.182 12 C 0.375 3.625 13 O -0.572 6.572 14 O -0.629 6.629 15 C 0.003 3.997 16 C -0.138 4.138 17 C -0.718 4.718 18 S 2.610 3.390 19 O -0.969 6.969 20 O -0.966 6.966 21 C -0.744 4.744 22 C -0.109 4.109 23 H 0.089 0.911 24 H 0.136 0.864 25 H 0.049 0.951 26 H 0.098 0.902 27 H 0.134 0.866 28 H 0.091 0.909 29 H 0.098 0.902 30 H 0.203 0.797 31 H 0.224 0.776 32 H 0.157 0.843 33 H 0.156 0.844 34 H 0.132 0.868 35 H 0.169 0.831 36 H 0.131 0.869 37 H 0.107 0.893 38 H 0.199 0.801 39 H 0.168 0.832 40 H 0.166 0.834 41 H 0.188 0.812 42 H 0.102 0.898 43 H 0.079 0.921 Dipole moment (debyes) X Y Z Total from point charges 5.870 -15.208 -7.997 18.158 hybrid contribution -2.859 1.874 0.704 3.490 sum 3.012 -13.334 -7.293 15.494 Atomic orbital electron populations 1.90712 1.18275 1.90562 1.62006 1.18089 0.85995 0.86211 0.75814 1.90674 1.74326 1.35413 1.63076 1.22115 0.97875 0.98545 0.98679 1.20092 0.81105 0.83338 0.81201 1.90394 1.70761 1.49286 1.33573 1.47722 1.39656 1.24154 1.20168 1.22266 0.97935 0.92749 0.89196 1.21762 0.95082 0.98485 1.01443 1.21749 1.01378 0.95748 0.96015 1.22797 0.93803 0.98530 1.03106 1.32540 0.27942 0.90374 1.11676 1.93422 1.22525 1.42500 1.98791 1.93365 1.27876 1.42961 1.98654 1.21849 0.82475 0.87803 1.07579 1.21445 1.00347 0.94763 0.97263 1.30142 1.16400 1.04684 1.20545 1.07627 0.77475 0.73967 0.79952 1.93531 1.53051 1.63840 1.86460 1.93529 1.83602 1.32769 1.86656 1.30622 1.17381 1.06403 1.20009 1.20739 0.98903 0.94547 0.96671 0.91061 0.86384 0.95086 0.90174 0.86633 0.90927 0.90239 0.79718 0.77647 0.84350 0.84450 0.86776 0.83090 0.86853 0.89280 0.80127 0.83240 0.83385 0.81165 0.89774 0.92124 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 -41.73 13.94 19.06 0.27 -41.47 16 2 C 0.50 27.56 5.00 71.24 0.36 27.91 16 3 O -0.72 -45.09 17.76 19.06 0.34 -44.75 16 4 C -0.17 -6.64 0.42 -53.95 -0.02 -6.66 16 5 C 0.55 19.20 3.85 87.66 0.34 19.54 16 6 O -0.56 -20.04 12.61 -3.03 -0.04 -20.08 16 7 N -0.59 -15.45 2.62 -818.92 -2.15 -17.60 16 8 C 0.10 2.68 3.77 86.36 0.33 3.00 16 9 C -0.13 -3.77 5.92 30.67 0.18 -3.59 16 10 C -0.11 -2.24 5.02 30.62 0.15 -2.09 16 11 C -0.16 -2.80 2.04 -10.71 -0.02 -2.82 16 12 C 0.41 3.78 9.01 71.98 0.65 4.43 16 13 O -0.74 -27.44 14.57 -127.47 -1.86 -29.30 16 14 O -0.80 -28.37 17.78 -127.47 -2.27 -30.64 16 15 C 0.13 1.73 5.73 86.36 0.49 2.23 16 16 C -0.10 -3.06 4.08 30.45 0.12 -2.93 16 17 C -0.59 -12.26 6.07 71.97 0.44 -11.82 16 18 S 2.42 65.26 5.30 -56.49 -0.30 64.96 16 19 O -0.97 -32.64 17.94 -127.38 -2.28 -34.92 16 20 O -0.97 -29.01 18.11 -127.38 -2.31 -31.32 16 21 C -0.62 -18.07 5.98 71.99 0.43 -17.64 16 22 C -0.07 -2.67 4.25 30.47 0.13 -2.54 16 23 H 0.07 2.58 2.98 -2.38 -0.01 2.57 16 24 H 0.12 1.82 8.11 -2.39 -0.02 1.80 16 25 H 0.03 1.29 6.90 -2.39 -0.02 1.28 16 26 H 0.08 2.14 8.14 -2.39 -0.02 2.12 16 27 H 0.12 1.12 8.14 -2.39 -0.02 1.10 16 28 H 0.07 1.98 5.88 -2.39 -0.01 1.97 16 29 H 0.08 2.29 8.03 -2.39 -0.02 2.27 16 30 H 0.19 0.11 8.14 -2.39 -0.02 0.09 16 31 H 0.21 -0.68 8.14 -2.39 -0.02 -0.70 16 32 H 0.32 11.36 8.90 -74.05 -0.66 10.70 16 33 H 0.32 10.94 8.90 -74.06 -0.66 10.28 16 34 H 0.11 1.54 7.00 -2.39 -0.02 1.52 16 35 H 0.15 0.16 8.14 -2.39 -0.02 0.14 16 36 H 0.11 3.13 4.79 -2.38 -0.01 3.12 16 37 H 0.09 2.94 8.01 -2.39 -0.02 2.92 16 38 H 0.18 2.30 8.14 -2.39 -0.02 2.28 16 39 H 0.15 2.47 6.65 -2.39 -0.02 2.46 16 40 H 0.15 3.67 8.14 -2.39 -0.02 3.65 16 41 H 0.17 5.01 4.83 -7.56 -0.04 4.98 16 42 H 0.08 3.27 8.01 -2.38 -0.02 3.26 16 43 H 0.06 2.57 8.10 -2.39 -0.02 2.55 16 Total: -1.00 -109.07 335.88 -8.69 -117.76 By element: Atomic # 1 Polarization: 62.00 SS G_CDS: -1.67 Total: 60.33 kcal Atomic # 6 Polarization: 3.44 SS G_CDS: 3.57 Total: 7.02 kcal Atomic # 7 Polarization: -15.45 SS G_CDS: -2.15 Total: -17.60 kcal Atomic # 8 Polarization: -224.32 SS G_CDS: -8.15 Total: -232.47 kcal Atomic # 16 Polarization: 65.26 SS G_CDS: -0.30 Total: 64.96 kcal Total: -109.07 -8.69 -117.76 kcal The number of atoms in the molecule is 43 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. REAL300009850757.mol2 44 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 -58.007 kcal (2) G-P(sol) polarization free energy of solvation -109.067 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -167.074 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.691 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -117.758 kcal (6) G-S(sol) free energy of system = (1) + (5) -175.765 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.86 seconds