Wall clock time and date at job start Mon Jan 13 2020 21:56:26 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 1.22595 * 1 3 3 O 1.22593 * 120.00582 * 2 1 4 4 C 1.40892 * 119.99675 * 180.02562 * 2 1 3 5 5 C 1.35945 * 120.00097 * 359.97438 * 4 2 1 6 6 C 1.41494 * 120.00110 * 180.02562 * 5 4 2 7 7 C 1.36622 * 125.69548 * 179.97438 * 6 5 4 8 8 C 1.41593 * 106.59251 * 179.97438 * 7 6 5 9 9 C 1.47480 * 126.74957 * 179.97438 * 8 7 6 10 10 O 1.21594 * 120.00161 * 359.97438 * 9 8 7 11 11 N 1.34777 * 119.99508 * 180.02562 * 9 8 7 12 12 C 1.39602 * 119.99694 * 185.28105 * 11 9 8 13 13 C 1.37861 * 119.64941 * 213.71722 * 12 11 9 14 14 C 1.40281 * 119.56671 * 179.97438 * 13 12 11 15 15 C 1.40765 * 120.97368 * 180.08770 * 14 13 12 16 16 C 1.35721 * 120.00064 * 179.97438 * 15 14 13 17 17 C 1.40473 * 120.84018 * 0.25975 * 16 15 14 18 Xx 1.56998 * 119.72248 * 179.74292 * 17 16 15 19 18 O 1.42008 * 119.99754 * 359.97438 * 18 17 16 20 19 O 1.41999 * 120.00724 * 179.97438 * 18 17 16 21 20 C 1.38448 * 120.56157 * 359.49988 * 17 16 15 22 21 C 1.40163 * 119.49723 * 0.46672 * 21 17 16 23 22 C 1.40772 * 120.98563 * 179.80753 * 22 21 17 24 23 C 1.35857 * 119.90752 * 179.97438 * 23 22 21 25 24 C 1.37949 * 106.49229 * 0.22392 * 8 7 6 26 25 O 1.33566 * 108.41845 * 359.63252 * 25 8 7 27 26 H 1.07999 * 119.99819 * 179.97438 * 4 2 1 28 27 H 1.07999 * 120.00084 * 0.02562 * 5 4 2 29 28 H 1.07997 * 126.70365 * 359.97030 * 7 6 5 30 29 H 0.97001 * 120.00307 * 5.27943 * 11 9 8 31 30 H 1.07999 * 120.22061 * 0.02727 * 13 12 11 32 31 H 1.07998 * 120.00105 * 359.97438 * 15 14 13 33 32 H 1.08000 * 119.58170 * 179.97438 * 16 15 14 34 33 H 0.96698 * 114.00020 * 180.02562 * 19 18 17 35 34 H 0.96694 * 114.00887 * 179.97438 * 20 18 17 36 35 H 1.08000 * 120.24943 * 180.23767 * 21 17 16 37 36 H 1.07999 * 120.04551 * 359.96042 * 23 22 21 38 37 H 1.08002 * 119.55976 * 180.02562 * 24 23 22 39 38 H 1.08003 * 125.78136 * 179.76859 * 25 8 7 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 1.2259 0.0000 0.0000 3 8 1.8390 1.0616 0.0000 4 6 1.9303 -1.2202 -0.0005 5 6 1.2506 -2.3975 -0.0005 6 6 1.9580 -3.6229 -0.0005 7 6 1.3956 -4.8680 0.0000 8 6 2.4658 -5.7951 -0.0009 9 6 2.3591 -7.2660 -0.0002 10 8 1.2648 -7.7962 0.0017 11 7 3.4745 -8.0225 -0.0006 12 6 3.3763 -9.4107 -0.1112 13 6 4.2872 -10.2131 0.5422 14 6 4.1866 -11.6078 0.4303 15 6 5.0995 -12.4549 1.0863 16 6 4.9834 -13.8017 0.9648 17 6 3.9623 -14.3690 0.1846 18 8 4.7903 -16.7625 0.7291 19 8 2.8260 -16.5102 -0.7294 20 6 3.0458 -13.5632 -0.4692 21 6 3.1477 -12.1699 -0.3563 22 6 2.2352 -11.3210 -1.0109 23 6 2.3541 -9.9735 -0.8860 24 6 3.6279 -5.0517 0.0034 25 8 3.3005 -3.7568 -0.0016 26 1 3.0103 -1.2202 -0.0010 27 1 0.1706 -2.3975 -0.0005 28 1 0.3408 -5.0998 0.0009 29 1 4.3455 -7.6025 0.0760 30 1 5.0726 -9.7709 1.1372 31 1 5.8922 -12.0332 1.6864 32 1 5.6878 -14.4453 1.4708 33 1 4.6448 -17.7084 0.5909 34 1 2.8419 -17.4768 -0.7477 35 1 2.2604 -14.0049 -1.0647 36 1 1.4419 -11.7405 -1.6118 37 1 1.6507 -9.3275 -1.3903 38 1 4.6320 -5.4495 0.0075 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) 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 REAL300009850709.mol2 39 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 21:56:26 Heat of formation + Delta-G solvation = -10.895531 kcal Electronic energy + Delta-G solvation = -27949.758622 eV Core-core repulsion = 23344.290075 eV Total energy + Delta-G solvation = -4605.468548 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 339.102 amu Computer time = 1.36 seconds Orbital eigenvalues (eV) -43.82871 -42.13008 -40.85547 -39.87507 -37.96812 -35.70870 -35.37171 -34.69093 -34.30001 -33.86450 -33.15095 -32.58498 -31.35147 -30.49419 -29.42980 -25.52653 -25.15076 -24.90496 -23.47472 -23.32943 -22.31332 -21.19864 -19.90055 -19.23651 -18.61848 -18.15872 -17.73676 -17.40692 -17.17012 -16.91154 -16.63737 -16.31880 -16.08719 -15.81230 -15.71396 -15.65908 -15.33299 -15.16430 -15.12200 -14.75732 -14.61097 -14.47109 -13.95382 -13.94295 -13.74126 -13.45059 -13.16316 -12.97293 -12.33036 -11.74484 -11.71096 -11.37465 -11.32352 -11.22472 -11.18765 -10.96576 -10.48300 -10.34918 -10.21850 -9.94497 -9.79749 -9.11717 -8.98418 -6.60279 -2.85694 -1.11629 -0.65992 -0.37483 0.25095 0.60496 1.33120 1.60354 1.72616 1.82376 2.17157 2.65923 2.86119 3.09937 3.27968 3.31753 3.41865 3.47587 3.63009 3.64815 3.75316 3.91251 4.02038 4.16468 4.20246 4.29715 4.38415 4.46031 4.50793 4.58560 4.65616 4.74826 4.85601 4.93994 4.95949 4.98138 5.08839 5.16339 5.20360 5.25293 5.46199 5.63323 5.90195 6.24357 6.39469 6.57720 6.92031 7.83226 8.15876 Molecular weight = 339.10amu Principal moments of inertia in cm(-1) A = 0.042683 B = 0.001671 C = 0.001621 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 655.845641 B =16754.803142 C =17272.797356 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.731 6.731 2 C 0.484 3.516 3 O -0.742 6.742 4 C -0.204 4.204 5 C -0.037 4.037 6 C -0.004 4.004 7 C -0.125 4.125 8 C -0.257 4.257 9 C 0.602 3.398 10 O -0.547 6.547 11 N -0.652 5.652 12 C 0.173 3.827 13 C -0.112 4.112 14 C -0.033 4.033 15 C -0.009 4.009 16 C -0.122 4.122 17 C 0.319 3.681 18 O -0.735 6.735 19 O -0.756 6.756 20 C -0.078 4.078 21 C -0.035 4.035 22 C -0.074 4.074 23 C -0.110 4.110 24 C 0.071 3.929 25 O -0.164 6.164 26 H 0.123 0.877 27 H 0.145 0.855 28 H 0.162 0.838 29 H 0.436 0.564 30 H 0.193 0.807 31 H 0.228 0.772 32 H 0.181 0.819 33 H 0.334 0.666 34 H 0.331 0.669 35 H 0.175 0.825 36 H 0.157 0.843 37 H 0.133 0.867 38 H 0.280 0.720 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.439 -30.302 1.534 34.508 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 -0.650 6.650 2 C 0.327 3.673 3 O -0.663 6.663 4 C -0.223 4.223 5 C -0.055 4.055 6 C -0.052 4.052 7 C -0.144 4.144 8 C -0.262 4.262 9 C 0.393 3.607 10 O -0.425 6.425 11 N -0.298 5.298 12 C 0.078 3.922 13 C -0.132 4.132 14 C -0.034 4.034 15 C -0.026 4.026 16 C -0.139 4.139 17 C 0.313 3.687 18 O -0.567 6.567 19 O -0.588 6.588 20 C -0.095 4.095 21 C -0.036 4.036 22 C -0.093 4.093 23 C -0.130 4.130 24 C -0.002 4.002 25 O -0.058 6.058 26 H 0.141 0.859 27 H 0.163 0.837 28 H 0.180 0.820 29 H 0.277 0.723 30 H 0.211 0.789 31 H 0.244 0.756 32 H 0.198 0.802 33 H 0.168 0.832 34 H 0.166 0.834 35 H 0.192 0.808 36 H 0.174 0.826 37 H 0.151 0.849 38 H 0.295 0.705 Dipole moment (debyes) X Y Z Total from point charges 15.737 -28.415 1.639 32.522 hybrid contribution -0.627 -2.351 -0.496 2.483 sum 15.110 -30.766 1.143 34.295 Atomic orbital electron populations 1.90733 1.19383 1.92116 1.62812 1.16384 0.86345 0.88197 0.76423 1.90740 1.74323 1.38058 1.63138 1.23552 1.00917 0.95514 1.02358 1.20705 0.99493 0.88424 0.96882 1.19254 0.80133 0.94737 1.11026 1.22027 1.01276 0.89625 1.01495 1.20304 0.94272 0.93308 1.18311 1.17284 0.83836 0.85159 0.74452 1.90831 1.28305 1.74062 1.49307 1.43106 1.10384 1.04195 1.72113 1.17920 0.96294 0.83158 0.94828 1.21214 1.02111 0.89878 1.00008 1.18316 0.94117 0.94868 0.96094 1.21568 0.98817 0.85116 0.97109 1.21419 0.98216 0.94323 0.99949 1.28663 1.01339 0.32571 1.06090 1.93437 1.60947 1.24245 1.78057 1.93441 1.63128 1.22728 1.79491 1.21854 0.99387 0.89021 0.99265 1.17664 0.98505 0.86100 1.01330 1.21015 0.97995 0.92030 0.98231 1.21094 0.98548 0.95459 0.97869 1.26146 1.01072 0.78467 0.94469 1.84052 1.23599 1.29024 1.69091 0.85892 0.83717 0.82015 0.72276 0.78941 0.75607 0.80169 0.83168 0.83421 0.80776 0.82580 0.84883 0.70511 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 O -0.73 -52.83 17.00 16.76 0.28 -52.54 16 2 C 0.48 32.71 7.79 68.47 0.53 33.24 16 3 O -0.74 -55.34 17.99 16.77 0.30 -55.03 16 4 C -0.20 -10.41 9.49 22.39 0.21 -10.19 16 5 C -0.04 -1.52 9.37 22.54 0.21 -1.31 16 6 C 0.00 -0.11 6.77 22.69 0.15 0.04 16 7 C -0.12 -3.15 10.64 22.72 0.24 -2.91 16 8 C -0.26 -4.33 6.16 -20.08 -0.12 -4.45 16 9 C 0.60 8.80 7.53 86.68 0.65 9.46 16 10 O -0.55 -12.57 14.60 -4.01 -0.06 -12.63 16 11 N -0.65 -2.85 5.30 -306.47 -1.62 -4.47 16 12 C 0.17 0.91 6.25 38.26 0.24 1.15 16 13 C -0.11 0.12 9.69 22.68 0.22 0.34 16 14 C -0.03 -0.05 5.74 -21.25 -0.12 -0.17 16 15 C -0.01 0.02 9.73 22.30 0.22 0.24 16 16 C -0.12 -0.74 9.65 22.23 0.21 -0.53 16 17 C 0.32 4.88 9.78 22.86 0.22 5.10 16 18 O -0.74 -23.50 17.20 -127.47 -2.19 -25.69 16 19 O -0.76 -25.60 17.19 -127.47 -2.19 -27.79 16 20 C -0.08 -0.87 9.49 22.79 0.22 -0.65 16 21 C -0.04 -0.24 5.74 -21.28 -0.12 -0.36 16 22 C -0.07 -0.56 9.74 22.34 0.22 -0.34 16 23 C -0.11 -1.07 8.54 22.16 0.19 -0.88 16 24 C 0.07 0.80 11.65 67.75 0.79 1.59 16 25 O -0.16 -3.94 10.10 -1.75 -0.02 -3.96 16 26 H 0.12 5.68 7.70 -2.91 -0.02 5.66 16 27 H 0.15 6.27 7.45 -2.91 -0.02 6.25 16 28 H 0.16 4.07 8.06 -2.91 -0.02 4.04 16 29 H 0.44 -2.12 7.77 -92.71 -0.72 -2.84 16 30 H 0.19 -1.89 8.06 -2.91 -0.02 -1.91 16 31 H 0.23 -2.73 8.06 -2.91 -0.02 -2.75 16 32 H 0.18 1.11 7.73 -2.91 -0.02 1.08 16 33 H 0.33 9.35 8.90 -74.06 -0.66 8.69 16 34 H 0.33 9.81 8.90 -74.06 -0.66 9.15 16 35 H 0.18 2.18 7.73 -2.91 -0.02 2.16 16 36 H 0.16 0.78 8.06 -2.91 -0.02 0.76 16 37 H 0.13 1.84 6.39 -2.91 -0.02 1.83 16 38 H 0.28 -1.12 7.47 -2.91 -0.02 -1.14 16 Total: -1.00 -118.17 355.44 -3.60 -121.77 By element: Atomic # 1 Polarization: 33.24 SS G_CDS: -2.26 Total: 30.98 kcal Atomic # 6 Polarization: 25.21 SS G_CDS: 4.16 Total: 29.37 kcal Atomic # 7 Polarization: -2.85 SS G_CDS: -1.62 Total: -4.47 kcal Atomic # 8 Polarization: -173.77 SS G_CDS: -3.87 Total: -177.64 kcal Total: -118.17 -3.60 -121.77 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. REAL300009850709.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 110.871 kcal (2) G-P(sol) polarization free energy of solvation -118.170 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -7.299 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.597 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -121.767 kcal (6) G-S(sol) free energy of system = (1) + (5) -10.896 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.36 seconds