Wall clock time and date at job start Thu Jan 16 2020 20:03:09 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 H 1.09004 * 110.91779 * 2 1 4 4 C 1.55387 * 111.18912 * 235.94191 * 2 1 3 5 5 N 1.47427 * 104.87326 * 204.97557 * 4 2 1 6 6 C 1.34779 * 125.64663 * 204.09175 * 5 4 2 7 7 O 1.21516 * 119.99983 * 354.78247 * 6 5 4 8 8 C 1.48091 * 119.99657 * 174.77858 * 6 5 4 9 9 C 1.39556 * 119.96552 * 7.68435 * 8 6 5 10 10 C 1.37949 * 119.90886 * 179.70497 * 9 8 6 11 11 C 1.39097 * 119.90622 * 0.58081 * 10 9 8 12 12 C 1.39433 * 120.34640 * 359.68904 * 11 10 9 13 13 C 1.37902 * 119.80142 * 0.02562 * 12 11 10 14 14 C 1.50543 * 107.92303 * 180.02562 * 12 11 10 15 15 O 1.42645 * 109.35257 * 0.02562 * 14 12 11 16 Xx 1.42093 * 108.78804 * 0.02562 * 15 14 12 17 16 O 1.41997 * 126.47590 * 180.02562 * 16 15 14 18 17 C 1.47022 * 108.70434 * 24.13663 * 5 4 2 19 18 C 1.54322 * 107.26980 * 358.93579 * 18 5 4 20 19 H 1.08996 * 110.72210 * 219.26667 * 19 18 5 21 20 N 1.46506 * 110.72306 * 96.17119 * 19 18 5 22 21 C 1.34779 * 119.99739 * 88.83860 * 21 19 18 23 22 O 1.21591 * 120.00121 * 0.02562 * 22 21 19 24 23 C 1.47513 * 119.99696 * 180.27735 * 22 21 19 25 24 N 1.31168 * 122.57949 * 359.75022 * 24 22 21 26 25 S 1.56196 * 108.93650 * 180.02562 * 25 24 22 27 26 N 1.69338 * 97.39746 * 0.02562 * 26 25 24 28 27 C 1.30925 * 106.29752 * 359.72850 * 27 26 25 29 28 O 1.35797 * 123.73572 * 180.25329 * 28 27 26 30 29 H 1.09005 * 109.47503 * 296.09561 * 1 2 3 31 30 H 1.09007 * 109.47320 * 56.09806 * 1 2 3 32 31 H 1.09001 * 109.47049 * 176.10072 * 1 2 3 33 32 H 1.09003 * 110.34197 * 86.12870 * 4 2 1 34 33 H 1.08997 * 110.34958 * 323.83260 * 4 2 1 35 34 H 1.07999 * 120.04549 * 359.97246 * 9 8 6 36 35 H 1.08000 * 120.04411 * 180.27268 * 10 9 8 37 36 H 1.07996 * 120.01782 * 179.97438 * 13 12 11 38 37 H 1.09007 * 109.50125 * 119.98428 * 14 12 11 39 38 H 1.08993 * 109.50275 * 240.01381 * 14 12 11 40 39 H 0.96703 * 114.00295 * 359.97438 * 17 16 15 41 40 H 1.08991 * 109.88156 * 239.52099 * 18 5 4 42 41 H 1.09001 * 110.01337 * 118.42389 * 18 5 4 43 42 H 0.96994 * 119.99700 * 268.84571 * 21 19 18 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 1 1.9191 1.0182 0.0000 4 6 2.0916 -0.8114 -1.2003 5 7 3.4327 -1.2460 -0.7689 6 6 4.4556 -1.5654 -1.5863 7 8 4.2847 -1.5986 -2.7890 8 6 5.7877 -1.8760 -1.0187 9 6 5.9462 -1.9954 0.3626 10 6 7.1863 -2.2907 0.8897 11 6 8.2778 -2.4567 0.0436 12 6 8.1245 -2.3326 -1.3367 13 6 6.8841 -2.0432 -1.8652 14 6 9.4681 -2.5647 -1.9748 15 8 10.4339 -2.8312 -0.9595 16 8 10.4016 -2.9960 1.5715 17 6 3.4691 -1.2742 0.7006 18 6 2.0862 -0.8079 1.2022 19 1 2.1892 -0.1707 2.0805 20 7 1.2268 -1.9574 1.4962 21 6 1.2428 -2.5144 2.7234 22 8 1.9701 -2.0625 3.5867 23 6 0.3820 -3.6756 3.0176 24 7 -0.4212 -4.2036 2.1251 25 16 -1.1771 -5.4074 2.7724 26 7 -0.4749 -5.3044 4.3099 27 6 0.3627 -4.2992 4.2647 28 8 1.1255 -3.9052 5.3168 29 1 -0.3634 0.4520 0.9229 30 1 -0.3634 0.5732 -0.8530 31 1 -0.3633 -1.0253 -0.0699 32 1 2.1642 -0.1784 -2.0847 33 1 1.4593 -1.6760 -1.4024 34 1 5.0982 -1.8610 1.0178 35 1 7.3106 -2.3880 1.9581 36 1 6.7614 -1.9459 -2.9337 37 1 9.4072 -3.4172 -2.6514 38 1 9.7633 -1.6772 -2.5345 39 1 11.3485 -3.1865 1.5244 40 1 4.2428 -0.5985 1.0652 41 1 3.6676 -2.2876 1.0495 42 1 0.6464 -2.3177 0.8076 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 REAL300033761693.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 20:03:09 Heat of formation + Delta-G solvation = 50.107994 kcal Electronic energy + Delta-G solvation = -33770.310005 eV Core-core repulsion = 28885.119139 eV Total energy + Delta-G solvation = -4885.190866 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 = 3.53 seconds Orbital eigenvalues (eV) -42.30461 -41.36417 -40.46522 -39.56098 -38.55326 -36.44041 -35.45731 -34.67228 -33.57777 -33.25408 -32.84148 -32.24660 -32.03869 -30.35638 -27.93099 -27.36702 -26.68513 -25.23238 -23.96314 -23.06786 -22.51332 -21.17516 -21.03371 -20.80318 -19.56935 -18.60795 -18.30323 -17.83983 -17.32745 -16.96391 -16.67022 -16.54405 -16.33141 -16.06350 -15.86537 -15.73162 -15.63622 -15.43792 -15.19903 -15.01814 -14.88252 -14.70511 -14.36739 -14.20474 -14.04137 -13.58292 -13.50226 -13.39351 -13.25724 -12.75383 -12.55565 -12.33453 -12.23344 -11.90716 -11.69289 -11.67591 -11.48775 -11.30539 -11.16790 -10.98118 -10.95391 -10.54973 -10.28233 -10.22726 -10.08278 -9.88218 -9.83406 -8.54558 -7.01015 -3.15636 -1.15149 -0.56855 -0.38854 0.79818 1.15747 1.33642 1.52007 1.60032 2.05005 2.14502 2.51864 2.67348 2.74264 2.87332 3.13878 3.29015 3.33514 3.39247 3.80843 3.85187 3.89392 4.09862 4.12170 4.16192 4.21195 4.30210 4.30921 4.34581 4.41677 4.49538 4.54907 4.58491 4.62600 4.68725 4.73215 4.77408 4.81121 4.98551 5.05366 5.16278 5.29669 5.42039 5.46844 6.12413 6.22261 6.26088 6.56014 6.74078 7.13233 7.24997 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.009546 B = 0.002666 C = 0.002302 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2932.485306 B =10498.261006 C =12158.693430 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.143 4.143 2 C -0.091 4.091 3 H 0.129 0.871 4 C 0.106 3.894 5 N -0.600 5.600 6 C 0.581 3.419 7 O -0.549 6.549 8 C -0.105 4.105 9 C -0.067 4.067 10 C -0.110 4.110 11 C 0.285 3.715 12 C -0.069 4.069 13 C -0.016 4.016 14 C 0.078 3.922 15 O -0.505 6.505 16 O -0.666 6.666 17 C 0.061 3.939 18 C 0.130 3.870 19 H 0.115 0.885 20 N -0.695 5.695 21 C 0.609 3.391 22 O -0.542 6.542 23 C -0.082 4.082 24 N -0.471 5.471 25 S 0.503 5.497 26 N -0.646 5.646 27 C 0.355 3.645 28 O -0.729 6.729 29 H 0.059 0.941 30 H 0.084 0.916 31 H 0.053 0.947 32 H 0.098 0.902 33 H 0.074 0.926 34 H 0.213 0.787 35 H 0.191 0.809 36 H 0.200 0.800 37 H 0.092 0.908 38 H 0.099 0.901 39 H 0.350 0.650 40 H 0.126 0.874 41 H 0.082 0.918 42 H 0.413 0.587 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.161 11.564 -20.910 23.923 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 -0.201 4.201 2 C -0.110 4.110 3 H 0.147 0.853 4 C -0.015 4.015 5 N -0.332 5.332 6 C 0.370 3.630 7 O -0.428 6.428 8 C -0.108 4.108 9 C -0.084 4.084 10 C -0.128 4.128 11 C 0.274 3.726 12 C -0.070 4.070 13 C -0.034 4.034 14 C -0.004 4.004 15 O -0.450 6.450 16 O -0.499 6.499 17 C -0.061 4.061 18 C 0.024 3.976 19 H 0.132 0.868 20 N -0.350 5.350 21 C 0.391 3.609 22 O -0.417 6.417 23 C -0.271 4.271 24 N -0.320 5.320 25 S 0.543 5.457 26 N -0.520 5.520 27 C 0.139 3.861 28 O -0.641 6.641 29 H 0.079 0.921 30 H 0.103 0.897 31 H 0.072 0.928 32 H 0.116 0.884 33 H 0.092 0.908 34 H 0.228 0.772 35 H 0.208 0.792 36 H 0.217 0.783 37 H 0.109 0.891 38 H 0.117 0.883 39 H 0.186 0.814 40 H 0.144 0.856 41 H 0.100 0.900 42 H 0.252 0.748 Dipole moment (debyes) X Y Z Total from point charges 0.071 10.857 -21.052 23.687 hybrid contribution 2.374 0.021 1.158 2.642 sum 2.445 10.878 -19.894 22.806 Atomic orbital electron populations 1.21675 0.92494 1.02547 1.03363 1.22774 0.97436 1.00112 0.90669 0.85311 1.22663 0.81256 0.99066 0.98551 1.48290 1.12671 1.65371 1.06833 1.17525 0.82890 0.77287 0.85320 1.90827 1.83700 1.53476 1.14805 1.20203 0.94472 1.02420 0.93689 1.23218 0.94374 0.95228 0.95573 1.22018 0.85971 0.99567 1.05209 1.30723 0.50599 1.04646 0.86597 1.22800 0.97467 1.00284 0.86404 1.21185 0.85569 0.93570 1.03102 1.20997 0.84361 1.02540 0.92461 1.95011 1.31015 1.94353 1.24654 1.93451 1.27729 1.96697 1.31993 1.23333 0.99967 1.03136 0.79712 1.22198 0.88134 0.87114 1.00115 0.86755 1.45684 1.44842 1.32857 1.11590 1.16810 0.80541 0.80790 0.82754 1.90793 1.41133 1.62261 1.47509 1.22648 1.06147 1.05508 0.92780 1.71982 1.11234 1.13751 1.35026 1.81087 1.40639 1.24916 0.99077 1.77111 1.26484 1.30151 1.18222 1.21214 0.87382 0.86016 0.91533 1.93858 1.53628 1.76881 1.39777 0.92146 0.89685 0.92829 0.88404 0.90795 0.77170 0.79208 0.78336 0.89082 0.88331 0.81421 0.85623 0.89979 0.74845 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 25. 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 -1.54 8.86 71.98 0.64 -0.90 16 2 C -0.09 -0.90 3.53 -9.23 -0.03 -0.94 16 3 H 0.13 0.73 8.14 -2.38 -0.02 0.71 16 4 C 0.11 1.22 6.35 87.02 0.55 1.78 16 5 N -0.60 -8.14 3.33 -827.78 -2.75 -10.90 16 6 C 0.58 9.25 7.81 86.86 0.68 9.93 16 7 O -0.55 -11.73 16.66 -3.77 -0.06 -11.79 16 8 C -0.10 -1.34 5.88 -20.04 -0.12 -1.46 16 9 C -0.07 -0.80 8.59 22.52 0.19 -0.60 16 10 C -0.11 -1.64 10.08 22.41 0.23 -1.41 16 11 C 0.29 5.85 10.27 22.76 0.23 6.08 16 12 C -0.07 -1.08 6.30 -19.71 -0.12 -1.20 16 13 C -0.02 -0.18 9.58 22.50 0.22 0.03 16 14 C 0.08 1.50 7.74 71.19 0.55 2.05 16 15 O -0.51 -16.41 15.05 -128.57 -1.94 -18.34 16 16 O -0.67 -24.84 18.54 -128.57 -2.38 -27.22 16 17 C 0.06 0.85 4.61 86.73 0.40 1.25 16 18 C 0.13 2.22 3.04 46.18 0.14 2.36 16 19 H 0.11 2.16 7.62 -2.39 -0.02 2.14 16 20 N -0.69 -17.93 4.51 -440.08 -1.98 -19.92 16 21 C 0.61 24.82 7.81 86.69 0.68 25.50 16 22 O -0.54 -26.22 15.40 13.49 0.21 -26.02 16 23 C -0.08 -3.87 6.69 41.98 0.28 -3.59 16 24 N -0.47 -18.44 10.83 -77.92 -0.84 -19.29 16 25 S 0.50 19.55 24.20 -56.49 -1.37 18.18 16 26 N -0.65 -35.30 12.18 -177.22 -2.16 -37.46 16 27 C 0.35 21.23 8.19 85.12 0.70 21.92 16 28 O -0.73 -52.43 17.64 -73.79 -1.30 -53.74 16 29 H 0.06 0.79 8.14 -2.38 -0.02 0.78 16 30 H 0.08 0.59 8.14 -2.38 -0.02 0.57 16 31 H 0.05 0.70 6.44 -2.39 -0.02 0.68 16 32 H 0.10 1.01 8.09 -2.39 -0.02 0.99 16 33 H 0.07 0.95 8.00 -2.39 -0.02 0.93 16 34 H 0.21 2.19 2.74 -8.22 -0.02 2.17 16 35 H 0.19 2.54 8.06 -2.91 -0.02 2.52 16 36 H 0.20 1.55 7.66 -2.91 -0.02 1.53 16 37 H 0.09 1.44 8.14 -2.38 -0.02 1.42 16 38 H 0.10 1.45 8.14 -2.39 -0.02 1.43 16 39 H 0.35 11.28 9.30 -74.06 -0.69 10.59 16 40 H 0.13 1.03 6.65 -2.39 -0.02 1.01 16 41 H 0.08 1.41 6.72 -2.39 -0.02 1.39 16 42 H 0.41 9.54 6.50 -92.71 -0.60 8.94 16 Total: -1.00 -96.97 372.15 -10.93 -107.91 By element: Atomic # 1 Polarization: 39.35 SS G_CDS: -1.56 Total: 37.79 kcal Atomic # 6 Polarization: 55.58 SS G_CDS: 5.21 Total: 60.79 kcal Atomic # 7 Polarization: -79.82 SS G_CDS: -7.74 Total: -87.56 kcal Atomic # 8 Polarization: -131.63 SS G_CDS: -5.48 Total: -137.11 kcal Atomic # 16 Polarization: 19.55 SS G_CDS: -1.37 Total: 18.18 kcal Total: -96.97 -10.93 -107.91 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. REAL300033761693.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 158.014 kcal (2) G-P(sol) polarization free energy of solvation -96.972 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 61.041 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -10.933 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -107.906 kcal (6) G-S(sol) free energy of system = (1) + (5) 50.108 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.53 seconds