Wall clock time and date at job start Wed Jan 15 2020 14:27:37 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 1.53006 * 1 3 3 H 1.08991 * 109.47210 * 2 1 4 4 C 1.53000 * 109.46846 * 239.99499 * 2 1 3 5 5 N 1.46499 * 109.46840 * 185.00008 * 4 2 1 6 6 C 1.34779 * 119.99872 * 180.02562 * 5 4 2 7 7 O 1.21590 * 120.00297 * 0.02562 * 6 5 4 8 8 C 1.47510 * 119.99763 * 180.02562 * 6 5 4 9 9 N 1.31168 * 122.58333 * 359.70671 * 8 6 5 10 10 S 1.56202 * 108.93837 * 179.89250 * 9 8 6 11 11 N 1.69344 * 97.39763 * 0.32649 * 10 9 8 12 12 C 1.30923 * 106.29894 * 359.81079 * 11 10 9 13 13 O 1.35791 * 123.74092 * 179.97438 * 12 11 10 14 14 N 1.46504 * 109.46878 * 119.99901 * 2 1 3 15 15 C 1.34777 * 119.99976 * 274.99815 * 14 2 1 16 16 O 1.21517 * 119.99739 * 359.97438 * 15 14 2 17 17 C 1.48088 * 119.99882 * 180.02562 * 15 14 2 18 18 C 1.39552 * 119.96817 * 359.72245 * 17 15 14 19 19 C 1.37949 * 119.90896 * 179.76422 * 18 17 15 20 20 C 1.39098 * 119.90905 * 0.51277 * 19 18 17 21 21 C 1.39433 * 120.34259 * 359.74115 * 20 19 18 22 22 C 1.37899 * 119.80268 * 359.97438 * 21 20 19 23 23 C 1.50545 * 107.92185 * 180.02562 * 21 20 19 24 24 O 1.42647 * 109.35335 * 359.97438 * 23 21 20 25 Xx 1.42094 * 108.78747 * 0.02562 * 24 23 21 26 25 O 1.42000 * 126.47642 * 180.02562 * 25 24 23 27 26 H 1.09001 * 109.47241 * 179.97438 * 1 2 3 28 27 H 1.08996 * 109.46751 * 300.00344 * 1 2 3 29 28 H 1.09002 * 109.46824 * 60.00084 * 1 2 3 30 29 H 1.09002 * 109.47398 * 305.00335 * 4 2 1 31 30 H 1.09001 * 109.47194 * 65.00515 * 4 2 1 32 31 H 0.97000 * 120.00420 * 0.02562 * 5 4 2 33 32 H 0.96996 * 120.00090 * 94.99890 * 14 2 1 34 33 H 1.07992 * 120.04605 * 0.02562 * 18 17 15 35 34 H 1.08004 * 120.04352 * 180.25136 * 19 18 17 36 35 H 1.08002 * 120.01279 * 179.97438 * 22 21 20 37 36 H 1.08995 * 109.50162 * 119.98630 * 23 21 20 38 37 H 1.09003 * 109.49679 * 240.05667 * 23 21 20 39 38 H 0.96702 * 113.99686 * 0.02562 * 26 25 24 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 1.5301 0.0000 0.0000 3 1 1.8934 1.0276 0.0000 4 6 2.0400 -0.7214 -1.2492 5 7 3.5000 -0.8265 -1.1905 6 6 4.1731 -1.4285 -2.1911 7 8 3.5685 -1.8839 -3.1427 8 6 5.6431 -1.5348 -2.1317 9 7 6.3461 -1.0568 -1.1329 10 16 7.8590 -1.3450 -1.3940 11 7 7.6774 -2.1302 -2.8833 12 6 6.3930 -2.1461 -3.1362 13 8 5.8508 -2.6963 -4.2530 14 7 2.0184 -0.6906 1.1962 15 6 2.1471 -0.0182 2.3572 16 8 1.8586 1.1609 2.4115 17 6 2.6412 -0.7162 3.5662 18 6 2.9678 -2.0715 3.5041 19 6 3.4326 -2.7193 4.6299 20 6 3.5643 -2.0224 5.8264 21 6 3.2338 -0.6695 5.8936 22 6 2.7747 -0.0193 4.7675 23 6 3.4805 -0.2018 7.3032 24 8 3.9639 -1.2924 8.0853 25 8 4.4806 -3.7386 7.6570 26 1 -0.3634 -1.0277 -0.0005 27 1 -0.3633 0.5139 0.8899 28 1 -0.3633 0.5138 -0.8900 29 1 1.6053 -1.7199 -1.2951 30 1 1.7517 -0.1585 -2.1370 31 1 3.9824 -0.4629 -0.4316 32 1 2.2490 -1.6317 1.1527 33 1 2.8609 -2.6115 2.5750 34 1 3.6899 -3.7672 4.5832 35 1 2.5174 1.0285 4.8158 36 1 4.2207 0.5982 7.2968 37 1 2.5490 0.1677 7.7321 38 1 4.7370 -3.7988 8.5875 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 REAL300032539773.mol2 39 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 14:27:37 Heat of formation + Delta-G solvation = 9.507550 kcal Electronic energy + Delta-G solvation = -29385.426758 eV Core-core repulsion = 24782.239084 eV Total energy + Delta-G solvation = -4603.187674 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 350.091 amu Computer time = 2.10 seconds Orbital eigenvalues (eV) -41.92372 -41.28785 -40.27809 -39.39246 -37.49090 -36.77070 -35.21580 -34.44472 -33.14645 -32.85224 -32.22162 -31.68663 -31.36045 -28.31068 -27.07007 -26.29213 -25.23680 -23.46102 -22.56924 -22.22917 -21.39328 -20.85165 -19.55523 -19.32323 -18.36923 -17.74322 -17.06071 -16.91879 -16.64530 -16.46811 -16.34046 -16.16834 -15.85893 -15.55693 -15.38833 -15.28350 -14.95672 -14.91385 -14.81939 -14.36456 -14.11935 -13.89619 -13.67953 -13.50387 -13.39546 -12.92495 -12.87386 -12.57686 -12.36344 -12.03306 -11.61623 -11.33273 -11.27146 -11.00221 -10.93670 -10.77843 -10.57319 -10.30156 -10.14640 -10.04624 -9.86500 -9.39492 -8.56417 -6.71445 -2.96022 -1.09683 -0.52701 -0.41059 0.77467 1.22525 1.32051 1.58520 1.72596 2.14315 2.18926 2.51434 2.63560 2.70401 3.12522 3.16208 3.40890 3.54550 3.77666 3.88111 4.07839 4.11053 4.12183 4.13734 4.16680 4.28414 4.34158 4.37031 4.56805 4.62019 4.64870 4.73132 4.81545 4.83309 4.91100 5.00924 5.28632 5.34180 5.42719 6.19988 6.27969 6.55341 6.93885 7.11213 7.18902 7.24354 Molecular weight = 350.09amu Principal moments of inertia in cm(-1) A = 0.009913 B = 0.003015 C = 0.002505 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2823.835999 B = 9285.096975 C =11175.909641 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.155 4.155 2 C 0.146 3.854 3 H 0.097 0.903 4 C 0.109 3.891 5 N -0.703 5.703 6 C 0.605 3.395 7 O -0.550 6.550 8 C -0.082 4.082 9 N -0.468 5.468 10 S 0.506 5.494 11 N -0.645 5.645 12 C 0.354 3.646 13 O -0.731 6.731 14 N -0.711 5.711 15 C 0.573 3.427 16 O -0.543 6.543 17 C -0.118 4.118 18 C -0.006 4.006 19 C -0.124 4.124 20 C 0.300 3.700 21 C -0.115 4.115 22 C 0.026 3.974 23 C 0.081 3.919 24 O -0.404 6.404 25 O -0.999 6.999 26 H 0.073 0.927 27 H 0.067 0.933 28 H 0.080 0.920 29 H 0.083 0.917 30 H 0.083 0.917 31 H 0.413 0.587 32 H 0.413 0.587 33 H 0.198 0.802 34 H 0.177 0.823 35 H 0.217 0.783 36 H 0.236 0.764 37 H 0.240 0.760 38 H 0.279 0.721 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -15.472 15.454 17.546 28.037 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 -0.214 4.214 2 C 0.041 3.959 3 H 0.115 0.885 4 C -0.014 4.014 5 N -0.358 5.358 6 C 0.386 3.614 7 O -0.426 6.426 8 C -0.271 4.271 9 N -0.317 5.317 10 S 0.546 5.454 11 N -0.519 5.519 12 C 0.138 3.862 13 O -0.644 6.644 14 N -0.364 5.364 15 C 0.359 3.641 16 O -0.421 6.421 17 C -0.121 4.121 18 C -0.024 4.024 19 C -0.141 4.141 20 C 0.288 3.712 21 C -0.116 4.116 22 C 0.008 3.992 23 C -0.001 4.001 24 O -0.346 6.346 25 O -0.815 6.815 26 H 0.092 0.908 27 H 0.086 0.914 28 H 0.099 0.901 29 H 0.101 0.899 30 H 0.101 0.899 31 H 0.251 0.749 32 H 0.251 0.749 33 H 0.215 0.785 34 H 0.195 0.805 35 H 0.234 0.766 36 H 0.249 0.751 37 H 0.253 0.747 38 H 0.107 0.893 Dipole moment (debyes) X Y Z Total from point charges -14.812 15.864 16.857 27.481 hybrid contribution -0.051 -1.853 0.486 1.916 sum -14.863 14.011 17.343 26.795 Atomic orbital electron populations 1.22073 0.91889 1.03741 1.03683 1.21200 0.96117 0.97136 0.81430 0.88515 1.21906 0.78430 1.02433 0.98676 1.45570 1.07927 1.59427 1.22840 1.16858 0.83834 0.78087 0.82590 1.90800 1.68484 1.48730 1.34574 1.22605 0.97932 1.11279 0.95279 1.71958 1.11405 1.20555 1.27819 1.81088 1.04662 1.44908 1.14740 1.77105 1.20349 1.37448 1.16975 1.21223 0.86419 0.87174 0.91428 1.93855 1.77311 1.63266 1.29933 1.46023 1.66294 1.14985 1.09133 1.17818 0.77541 0.86042 0.82708 1.90847 1.50564 1.15809 1.84866 1.20336 1.02446 0.94083 0.95264 1.21761 0.91913 0.92793 0.95954 1.21851 0.99999 1.05458 0.86818 1.29805 0.98173 0.84412 0.58781 1.22358 1.01219 0.86989 1.01070 1.21198 0.90563 1.02295 0.85155 1.23010 0.98589 0.94166 0.84352 1.95379 1.27432 1.45960 1.65837 1.93430 1.92504 1.72872 1.22703 0.90825 0.91394 0.90140 0.89918 0.89919 0.74948 0.74897 0.78536 0.80543 0.76611 0.75057 0.74687 0.89300 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 30. 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 -0.16 -1.26 9.48 71.98 0.68 -0.57 16 2 C 0.15 1.61 2.73 44.99 0.12 1.73 16 3 H 0.10 1.26 7.58 -2.39 -0.02 1.25 16 4 C 0.11 2.00 5.23 86.38 0.45 2.45 16 5 N -0.70 -18.79 5.38 -466.29 -2.51 -21.30 16 6 C 0.60 25.96 7.81 86.69 0.68 26.63 16 7 O -0.55 -28.80 15.72 13.49 0.21 -28.59 16 8 C -0.08 -3.97 6.69 41.98 0.28 -3.68 16 9 N -0.47 -18.39 10.83 -77.88 -0.84 -19.23 16 10 S 0.51 19.81 24.20 -56.49 -1.37 18.44 16 11 N -0.65 -35.68 12.18 -177.21 -2.16 -37.84 16 12 C 0.35 21.57 8.19 85.12 0.70 22.27 16 13 O -0.73 -53.78 17.64 -73.72 -1.30 -55.08 16 14 N -0.71 -5.48 4.47 -445.17 -1.99 -7.47 16 15 C 0.57 4.67 7.74 86.86 0.67 5.34 16 16 O -0.54 -7.45 15.99 -3.77 -0.06 -7.51 16 17 C -0.12 -0.47 5.88 -20.04 -0.12 -0.59 16 18 C -0.01 -0.02 9.53 22.52 0.21 0.19 16 19 C -0.12 -1.37 10.08 22.41 0.23 -1.14 16 20 C 0.30 5.02 10.27 22.76 0.23 5.26 16 21 C -0.12 -0.57 6.30 -19.71 -0.12 -0.70 16 22 C 0.03 0.02 9.58 22.50 0.22 0.23 16 23 C 0.08 0.29 7.74 71.19 0.55 0.84 16 24 O -0.40 -10.24 15.05 -128.57 -1.94 -12.18 16 25 O -1.00 -53.10 18.54 -128.57 -2.38 -55.48 16 26 H 0.07 0.48 8.14 -2.39 -0.02 0.47 16 27 H 0.07 0.60 8.14 -2.39 -0.02 0.58 16 28 H 0.08 0.61 8.14 -2.39 -0.02 0.59 16 29 H 0.08 1.47 8.14 -2.39 -0.02 1.46 16 30 H 0.08 1.67 8.14 -2.39 -0.02 1.65 16 31 H 0.41 9.40 7.63 -92.71 -0.71 8.69 16 32 H 0.41 1.87 6.62 -92.71 -0.61 1.25 16 33 H 0.20 -0.26 6.39 -2.91 -0.02 -0.28 16 34 H 0.18 2.25 8.06 -2.91 -0.02 2.23 16 35 H 0.22 -1.06 7.64 -2.91 -0.02 -1.08 16 36 H 0.24 -1.27 8.14 -2.39 -0.02 -1.29 16 37 H 0.24 -1.50 8.14 -2.39 -0.02 -1.52 16 38 H 0.28 14.57 9.30 -74.06 -0.69 13.88 16 Total: -1.00 -128.34 357.47 -11.78 -140.12 By element: Atomic # 1 Polarization: 30.09 SS G_CDS: -2.23 Total: 27.86 kcal Atomic # 6 Polarization: 53.47 SS G_CDS: 4.78 Total: 58.26 kcal Atomic # 7 Polarization: -78.34 SS G_CDS: -7.50 Total: -85.84 kcal Atomic # 8 Polarization: -153.38 SS G_CDS: -5.47 Total: -158.84 kcal Atomic # 16 Polarization: 19.81 SS G_CDS: -1.37 Total: 18.44 kcal Total: -128.34 -11.78 -140.12 kcal The number of atoms in the molecule is 38 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. REAL300032539773.mol2 39 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 149.623 kcal (2) G-P(sol) polarization free energy of solvation -128.336 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 21.287 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.780 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -140.116 kcal (6) G-S(sol) free energy of system = (1) + (5) 9.508 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.10 seconds