Wall clock time and date at job start Mon Jan 13 2020 21:46:53 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 1.53001 * 1 3 3 C 1.52995 * 109.47241 * 2 1 4 4 C 1.52998 * 109.46920 * 60.00329 * 3 2 1 5 5 C 1.52997 * 109.47242 * 60.00110 * 4 3 2 6 6 C 1.50701 * 109.47077 * 300.00239 * 3 2 1 7 7 O 1.21924 * 119.99886 * 299.99594 * 6 3 2 8 8 O 1.21924 * 119.99606 * 120.00546 * 6 3 2 9 9 C 1.50702 * 109.47125 * 180.02562 * 3 2 1 10 10 O 1.21285 * 120.00089 * 0.02562 * 9 3 2 11 11 N 1.34775 * 120.00093 * 179.97438 * 9 3 2 12 12 C 1.39673 * 120.00252 * 185.28078 * 11 9 3 13 13 C 1.37840 * 119.64736 * 213.72020 * 12 11 9 14 14 C 1.40288 * 119.56608 * 179.97438 * 13 12 11 15 15 C 1.40766 * 120.97242 * 180.02562 * 14 13 12 16 16 C 1.35729 * 119.99165 * 179.97438 * 15 14 13 17 17 C 1.40474 * 120.84653 * 0.02562 * 16 15 14 18 Xx 1.56998 * 119.71688 * 179.97438 * 17 16 15 19 18 O 1.41994 * 119.99807 * 179.97438 * 18 17 16 20 19 O 1.42002 * 120.00301 * 359.97438 * 18 17 16 21 20 C 1.38433 * 120.55793 * 359.97438 * 17 16 15 22 21 C 1.40165 * 119.50433 * 0.02562 * 21 17 16 23 22 C 1.40766 * 120.98917 * 180.22535 * 22 21 17 24 23 C 1.35867 * 119.90083 * 180.24910 * 23 22 21 25 24 H 1.09002 * 109.47517 * 179.97438 * 1 2 3 26 25 H 1.09004 * 109.46743 * 299.99406 * 1 2 3 27 26 H 1.09003 * 109.47448 * 59.99748 * 1 2 3 28 27 H 1.08998 * 109.46620 * 239.99900 * 2 1 3 29 28 H 1.09006 * 109.47116 * 120.00651 * 2 1 3 30 29 H 1.09004 * 109.47134 * 180.02562 * 4 3 2 31 30 H 1.09005 * 109.47093 * 299.99521 * 4 3 2 32 31 H 1.09002 * 109.46858 * 299.99590 * 5 4 3 33 32 H 1.08996 * 109.47442 * 59.99945 * 5 4 3 34 33 H 1.09010 * 109.47168 * 180.02562 * 5 4 3 35 34 H 0.97005 * 119.99721 * 5.28189 * 11 9 3 36 35 H 1.07997 * 120.22274 * 359.96646 * 13 12 11 37 36 H 1.07992 * 120.00311 * 359.97438 * 15 14 13 38 37 H 1.08003 * 119.57195 * 180.02562 * 16 15 14 39 38 H 0.96702 * 114.00205 * 179.97438 * 19 18 17 40 39 H 0.96696 * 114.00158 * 179.97438 * 20 18 17 41 40 H 1.08006 * 120.24421 * 180.02562 * 21 17 16 42 41 H 1.07996 * 120.04734 * 0.02761 * 23 22 21 43 42 H 1.08006 * 119.55294 * 179.77988 * 24 23 22 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 1.5300 0.0000 0.0000 3 6 2.0400 1.4424 0.0000 4 6 1.5301 2.1636 1.2493 5 6 2.0401 1.4424 2.4985 6 6 1.5376 2.1529 -1.2304 7 8 1.8322 1.7363 -2.3378 8 8 0.8368 3.1442 -1.1185 9 6 3.5470 1.4424 -0.0006 10 8 4.1535 0.3920 -0.0015 11 7 4.2210 2.6096 -0.0013 12 6 5.6132 2.6121 -0.1132 13 6 6.3480 3.5783 0.5399 14 6 7.7463 3.5789 0.4268 15 6 8.5256 4.5513 1.0815 16 6 9.8772 4.5329 0.9588 17 6 10.5166 3.5521 0.1826 18 8 12.7343 2.5672 -0.7242 19 8 12.8447 4.5486 0.7286 20 6 9.7785 2.5822 -0.4737 21 6 8.3814 2.5833 -0.3601 22 6 7.6006 1.6090 -1.0102 23 6 6.2476 1.6340 -0.8890 24 1 -0.3634 -1.0277 -0.0005 25 1 -0.3633 0.5138 0.8901 26 1 -0.3634 0.5139 -0.8900 27 1 1.8932 -0.5139 -0.8900 28 1 1.8934 -0.5140 0.8900 29 1 1.8931 3.1914 1.2491 30 1 0.4400 2.1637 1.2493 31 1 1.6767 0.4147 2.4984 32 1 3.1301 1.4423 2.4985 33 1 1.6764 1.9559 3.3886 34 1 3.7390 3.4479 0.0760 35 1 5.8506 4.3300 1.1348 36 1 8.0481 5.3118 1.6814 37 1 10.4686 5.2819 1.4644 38 1 13.6975 2.6512 -0.7409 39 1 13.7988 4.4694 0.5931 40 1 10.2754 1.8302 -1.0688 41 1 8.0761 0.8450 -1.6072 42 1 5.6537 0.8858 -1.3931 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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) 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 REAL300009850684.mol2 43 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 21:46:53 Heat of formation + Delta-G solvation = -57.772984 kcal Electronic energy + Delta-G solvation = -28475.869117 eV Core-core repulsion = 24233.341708 eV Total energy + Delta-G solvation = -4242.527409 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 317.149 amu Computer time = 1.28 seconds Orbital eigenvalues (eV) -42.39515 -41.50785 -39.68251 -38.05160 -36.54759 -35.63153 -34.95277 -34.00748 -33.14788 -32.57893 -32.09854 -31.34541 -30.14730 -28.58631 -24.91627 -24.49733 -24.45700 -23.46105 -22.53949 -21.98042 -19.85753 -19.22018 -18.30265 -17.89503 -17.33285 -17.15728 -16.87688 -16.23970 -15.99186 -15.82441 -15.78388 -15.69669 -15.32329 -15.16177 -15.05596 -14.76525 -14.57897 -14.30323 -14.24178 -13.91739 -13.77214 -13.50641 -13.16710 -13.00165 -12.79552 -12.65722 -12.35669 -12.25321 -11.75223 -11.70583 -11.49397 -11.35495 -11.23091 -11.18850 -10.87676 -10.34334 -10.25531 -10.19771 -9.82078 -9.53142 -9.11753 -6.58065 -2.89176 -1.12626 -0.68095 0.47843 1.15212 1.61214 1.87849 2.59685 2.86457 2.91554 3.08080 3.25159 3.39005 3.59827 3.61684 3.78912 3.87397 3.94204 3.99244 4.12400 4.21280 4.31730 4.32622 4.44118 4.45643 4.52109 4.55073 4.66708 4.71552 4.78101 4.81039 4.87385 4.93311 4.96196 5.07334 5.11149 5.14058 5.18553 5.21599 5.24744 5.27818 5.53667 5.61151 6.13971 6.42134 6.60497 6.91079 7.97121 8.30810 Molecular weight = 317.15amu Principal moments of inertia in cm(-1) A = 0.025704 B = 0.003018 C = 0.002946 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1089.073201 B = 9274.219683 C = 9500.989819 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 -0.083 4.083 3 C -0.145 4.145 4 C -0.089 4.089 5 C -0.147 4.147 6 C 0.502 3.498 7 O -0.732 6.732 8 O -0.710 6.710 9 C 0.552 3.448 10 O -0.544 6.544 11 N -0.669 5.669 12 C 0.167 3.833 13 C -0.121 4.121 14 C -0.029 4.029 15 C -0.011 4.011 16 C -0.113 4.113 17 C 0.321 3.679 18 O -0.753 6.753 19 O -0.730 6.730 20 C -0.072 4.072 21 C -0.036 4.036 22 C -0.066 4.066 23 C -0.118 4.118 24 H 0.079 0.921 25 H 0.074 0.926 26 H 0.018 0.982 27 H 0.036 0.964 28 H 0.087 0.913 29 H 0.065 0.935 30 H 0.070 0.930 31 H 0.062 0.938 32 H 0.045 0.955 33 H 0.083 0.917 34 H 0.422 0.578 35 H 0.185 0.815 36 H 0.226 0.774 37 H 0.187 0.813 38 H 0.331 0.669 39 H 0.334 0.666 40 H 0.179 0.821 41 H 0.163 0.837 42 H 0.118 0.882 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.232 3.398 11.992 14.410 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 -0.200 4.200 2 C -0.121 4.121 3 C -0.150 4.150 4 C -0.126 4.126 5 C -0.204 4.204 6 C 0.339 3.661 7 O -0.650 6.650 8 O -0.626 6.626 9 C 0.342 3.658 10 O -0.421 6.421 11 N -0.313 5.313 12 C 0.072 3.928 13 C -0.141 4.141 14 C -0.030 4.030 15 C -0.028 4.028 16 C -0.130 4.130 17 C 0.315 3.685 18 O -0.585 6.585 19 O -0.562 6.562 20 C -0.089 4.089 21 C -0.037 4.037 22 C -0.084 4.084 23 C -0.138 4.138 24 H 0.098 0.902 25 H 0.093 0.907 26 H 0.037 0.963 27 H 0.055 0.945 28 H 0.106 0.894 29 H 0.084 0.916 30 H 0.089 0.911 31 H 0.081 0.919 32 H 0.064 0.936 33 H 0.102 0.898 34 H 0.260 0.740 35 H 0.202 0.798 36 H 0.243 0.757 37 H 0.204 0.796 38 H 0.166 0.834 39 H 0.169 0.831 40 H 0.196 0.804 41 H 0.181 0.819 42 H 0.136 0.864 Dipole moment (debyes) X Y Z Total from point charges 5.869 2.812 11.756 13.437 hybrid contribution 2.229 -0.140 -0.981 2.439 sum 8.098 2.672 10.775 13.741 Atomic orbital electron populations 1.21758 0.94612 1.02331 1.01282 1.21148 0.96575 0.92588 1.01799 1.22049 0.91107 1.00712 1.01126 1.21304 1.01728 0.98433 0.91166 1.21875 1.00362 1.01164 0.96963 1.18332 0.79084 0.82255 0.86432 1.90654 1.68829 1.74022 1.31446 1.90618 1.48099 1.33553 1.90354 1.20497 0.89868 0.82970 0.72489 1.90586 1.70452 1.31959 1.49098 1.43611 1.05359 1.10355 1.71990 1.18252 0.82976 0.96781 0.94787 1.21149 0.91210 1.01086 1.00702 1.18281 0.93926 0.94604 0.96139 1.21503 0.86004 0.98002 0.97314 1.21382 0.92591 0.99286 0.99735 1.28594 0.32773 1.01330 1.05778 1.93463 1.23210 1.62236 1.79542 1.93453 1.24021 1.60636 1.78081 1.21737 0.89441 0.98660 0.99106 1.17570 0.86444 0.98301 1.01361 1.20990 0.91809 0.97552 0.98061 1.21041 0.95537 0.99213 0.97971 0.90204 0.90684 0.96251 0.94519 0.89434 0.91603 0.91093 0.91950 0.93631 0.89774 0.73952 0.79799 0.75729 0.79586 0.83398 0.83119 0.80378 0.81901 0.86383 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 -5.25 9.31 71.98 0.67 -4.58 16 2 C -0.08 -3.38 3.84 30.59 0.12 -3.26 16 3 C -0.14 -6.25 0.36 -53.68 -0.02 -6.27 16 4 C -0.09 -3.05 3.83 30.59 0.12 -2.93 16 5 C -0.15 -3.77 9.31 71.98 0.67 -3.10 16 6 C 0.50 28.96 5.31 71.24 0.38 29.34 16 7 O -0.73 -48.97 17.70 19.04 0.34 -48.64 16 8 O -0.71 -44.06 16.88 19.04 0.32 -43.73 16 9 C 0.55 22.11 4.83 87.66 0.42 22.53 16 10 O -0.54 -23.08 13.65 -3.05 -0.04 -23.12 16 11 N -0.67 -21.62 5.12 -303.58 -1.55 -23.17 16 12 C 0.17 4.39 6.25 38.23 0.24 4.63 16 13 C -0.12 -1.91 9.69 22.67 0.22 -1.69 16 14 C -0.03 -0.39 5.74 -21.25 -0.12 -0.52 16 15 C -0.01 -0.08 9.73 22.31 0.22 0.13 16 16 C -0.11 -1.45 9.65 22.23 0.21 -1.24 16 17 C 0.32 6.92 9.78 22.86 0.22 7.14 16 18 O -0.75 -28.59 17.19 -127.47 -2.19 -30.78 16 19 O -0.73 -26.05 17.20 -127.47 -2.19 -28.24 16 20 C -0.07 -1.35 9.49 22.78 0.22 -1.14 16 21 C -0.04 -0.63 5.74 -21.28 -0.12 -0.76 16 22 C -0.07 -1.37 9.74 22.34 0.22 -1.15 16 23 C -0.12 -3.32 8.55 22.16 0.19 -3.13 16 24 H 0.08 2.39 8.14 -2.39 -0.02 2.37 16 25 H 0.07 2.41 6.43 -2.38 -0.02 2.40 16 26 H 0.02 0.84 7.22 -2.39 -0.02 0.82 16 27 H 0.04 1.69 8.04 -2.39 -0.02 1.68 16 28 H 0.09 3.04 6.39 -2.38 -0.02 3.02 16 29 H 0.07 2.17 7.41 -2.39 -0.02 2.16 16 30 H 0.07 2.56 6.39 -2.38 -0.02 2.55 16 31 H 0.06 1.57 6.43 -2.39 -0.02 1.55 16 32 H 0.04 1.18 7.22 -2.39 -0.02 1.16 16 33 H 0.08 1.67 8.14 -2.38 -0.02 1.65 16 34 H 0.42 12.61 8.05 -92.70 -0.75 11.86 16 35 H 0.18 1.48 8.06 -2.91 -0.02 1.46 16 36 H 0.23 -0.56 8.06 -2.91 -0.02 -0.59 16 37 H 0.19 2.15 7.73 -2.91 -0.02 2.13 16 38 H 0.33 11.00 8.90 -74.06 -0.66 10.34 16 39 H 0.33 10.45 8.90 -74.06 -0.66 9.79 16 40 H 0.18 3.42 7.73 -2.91 -0.02 3.40 16 41 H 0.16 2.66 8.06 -2.91 -0.02 2.63 16 42 H 0.12 4.18 6.40 -2.91 -0.02 4.16 16 Total: -1.00 -95.27 352.60 -3.84 -99.11 By element: Atomic # 1 Polarization: 66.92 SS G_CDS: -2.37 Total: 64.55 kcal Atomic # 6 Polarization: 30.17 SS G_CDS: 3.85 Total: 34.02 kcal Atomic # 7 Polarization: -21.62 SS G_CDS: -1.55 Total: -23.17 kcal Atomic # 8 Polarization: -170.75 SS G_CDS: -3.77 Total: -174.51 kcal Total: -95.27 -3.84 -99.11 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. REAL300009850684.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 41.335 kcal (2) G-P(sol) polarization free energy of solvation -95.267 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -53.933 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.840 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -99.108 kcal (6) G-S(sol) free energy of system = (1) + (5) -57.773 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.28 seconds