Wall clock time and date at job start Tue Jan 14 2020 13:13:40 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 1.52999 * 1 3 3 C 1.53043 * 109.49793 * 2 1 4 4 C 1.53040 * 109.53796 * 181.31859 * 3 2 1 5 5 C 1.50696 * 109.49973 * 178.68388 * 4 3 2 6 6 O 1.21917 * 120.00317 * 150.00044 * 5 4 3 7 7 O 1.21925 * 119.99387 * 329.99342 * 5 4 3 8 8 C 1.53198 * 109.31192 * 298.63130 * 4 3 2 9 9 N 1.46927 * 108.77218 * 54.63565 * 8 4 3 10 10 C 1.34785 * 120.62703 * 126.41427 * 9 8 4 11 11 O 1.21580 * 119.99918 * 354.76207 * 10 9 8 12 12 N 1.34778 * 119.99800 * 174.75944 * 10 9 8 13 13 C 1.39945 * 119.99935 * 185.29933 * 12 10 9 14 14 C 1.38846 * 120.06930 * 33.37042 * 13 12 10 15 15 C 1.38128 * 119.92705 * 179.97438 * 14 13 12 16 16 C 1.38255 * 120.07199 * 0.02562 * 15 14 13 17 17 C 1.38299 * 120.14118 * 0.02562 * 16 15 14 18 Xx 1.81007 * 119.96635 * 179.97438 * 17 16 15 19 18 F 9.76813 * 104.56787 * 177.31133 * 2 1 3 20 19 F 1.61004 * 89.99703 * 314.99802 * 18 17 16 21 20 F 1.60997 * 89.99863 * 134.99812 * 18 17 16 22 21 F 1.61001 * 89.99857 * 44.99871 * 18 17 16 23 22 F 1.61001 * 89.99709 * 225.00125 * 18 17 16 24 23 C 1.38093 * 120.07003 * 359.69849 * 17 16 15 25 24 C 1.46927 * 118.74339 * 306.39008 * 9 8 4 26 25 H 1.08997 * 109.47288 * 300.16084 * 1 2 3 27 26 H 1.08997 * 109.47005 * 60.16743 * 1 2 3 28 27 H 1.09007 * 109.46987 * 180.16657 * 1 2 3 29 28 H 1.08997 * 109.49890 * 239.89883 * 2 1 3 30 29 H 1.08999 * 109.45452 * 301.33545 * 3 2 1 31 30 H 1.08994 * 109.45929 * 61.29880 * 3 2 1 32 31 H 1.09006 * 109.49894 * 58.61284 * 4 3 2 33 32 H 1.09001 * 109.58988 * 174.42054 * 8 4 3 34 33 H 1.08994 * 109.58865 * 294.84945 * 8 4 3 35 34 H 0.97004 * 120.00040 * 5.30048 * 12 10 9 36 35 H 1.07999 * 120.03461 * 359.95341 * 14 13 12 37 36 H 1.08001 * 119.96627 * 180.02562 * 15 14 13 38 37 H 1.08008 * 119.93032 * 179.97438 * 16 15 14 39 38 H 1.07997 * 120.03495 * 180.02562 * 24 17 16 40 39 H 1.08995 * 109.58622 * 293.82493 * 25 9 8 41 40 H 1.08995 * 109.59054 * 173.39746 * 25 9 8 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 2.0408 1.4427 0.0000 4 6 3.5708 1.4439 -0.0332 5 6 4.0722 2.8646 -0.0658 6 8 5.1485 3.1429 0.4347 7 8 3.4014 3.7357 -0.5928 8 6 4.1053 0.7418 1.2191 9 7 3.5046 -0.5964 1.3037 10 6 4.2812 -1.6912 1.4262 11 8 5.4913 -1.5873 1.3721 12 7 3.7162 -2.9012 1.6088 13 6 4.5214 -4.0207 1.8467 14 6 5.7071 -3.8866 2.5567 15 6 6.4994 -4.9937 2.7904 16 6 6.1132 -6.2342 2.3176 17 6 4.9333 -6.3709 1.6092 18 9 3.9869 -9.4437 0.4435 19 9 5.9327 -8.2607 0.4698 20 9 2.9327 -7.7334 1.5139 21 9 4.8118 -8.6531 2.4125 22 9 4.0536 -7.3411 -0.4287 23 6 4.1340 -5.2690 1.3772 24 6 2.0413 -0.7185 1.2527 25 1 -0.3634 0.5163 0.8885 26 1 -0.3633 0.5112 -0.8915 27 1 -0.3633 -1.0277 0.0030 28 1 1.8938 -0.5153 -0.8889 29 1 1.6581 1.9633 -0.8778 30 1 1.6968 1.9497 0.9014 31 1 3.9159 0.9157 -0.9221 32 1 5.1896 0.6520 1.1531 33 1 3.8376 1.3190 2.1041 34 1 2.7514 -2.9960 1.5753 35 1 6.0096 -2.9177 2.9256 36 1 7.4216 -4.8902 3.3429 37 1 6.7347 -7.0983 2.5013 38 1 3.2125 -5.3765 0.8242 39 1 1.6052 -0.2603 2.1403 40 1 1.7637 -1.7716 1.2088 RHF calculation, no. of doubly occupied orbitals= 68 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300013493694.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 13:13:40 Heat of formation + Delta-G solvation = 217.099220 kcal Electronic energy + Delta-G solvation = -34510.698236 eV Core-core repulsion = 28720.243838 eV Total energy + Delta-G solvation = -5790.454398 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 355.122 amu Computer time = 9.59 seconds Orbital eigenvalues (eV) -44.53935 -44.29008 -43.84273 -43.72570 -43.47430 -42.41276 -40.91839 -39.87673 -38.39531 -36.38627 -35.11759 -34.56293 -33.11724 -32.49242 -30.94261 -27.69954 -26.66770 -24.92794 -24.24790 -23.52969 -21.75595 -20.79598 -19.88721 -19.69537 -18.52495 -17.89663 -17.25064 -16.79786 -16.46072 -16.26967 -16.08899 -15.87889 -15.66506 -15.41897 -15.22721 -15.18845 -14.99116 -14.79713 -14.67392 -14.54546 -14.31967 -14.25731 -14.14717 -13.98439 -13.92693 -13.58680 -13.53048 -13.42746 -13.34642 -13.27636 -13.11083 -13.06268 -12.94509 -12.47688 -12.20095 -12.13181 -11.98796 -11.93806 -11.70352 -11.54991 -11.41164 -11.04744 -10.75490 -10.36648 -10.27756 -10.05442 -9.69377 -9.44807 -5.22262 -4.79662 -3.08301 -0.65599 -0.49843 1.09215 1.63145 2.08804 2.40557 2.83647 2.99583 3.15356 3.30030 3.57584 3.64736 3.65862 3.82054 3.85445 4.10027 4.13992 4.19923 4.27487 4.43088 4.47361 4.54322 4.67223 4.69600 4.71141 4.78053 4.79509 4.86232 4.93890 5.03655 5.10163 5.22071 5.23669 5.35109 5.38432 5.48974 5.61884 6.54650 7.11011 7.99565 8.30700 Molecular weight = 355.12amu Principal moments of inertia in cm(-1) A = 0.017254 B = 0.002606 C = 0.002405 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1622.449481 B =10741.047435 C =11641.139112 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.138 4.138 2 C -0.101 4.101 3 C -0.084 4.084 4 C -0.153 4.153 5 C 0.475 3.525 6 O -0.734 6.734 7 O -0.733 6.733 8 C 0.170 3.830 9 N -0.611 5.611 10 C 0.709 3.291 11 O -0.596 6.596 12 N -0.662 5.662 13 C 0.231 3.769 14 C -0.104 4.104 15 C -0.010 4.010 16 C -0.120 4.120 17 C 0.375 3.625 18 F -0.077 7.077 19 F -0.207 7.207 20 F -0.260 7.260 21 F -0.202 7.202 22 F -0.122 7.122 23 C -0.155 4.155 24 C 0.109 3.891 25 H 0.064 0.936 26 H 0.051 0.949 27 H 0.086 0.914 28 H 0.071 0.929 29 H 0.048 0.952 30 H 0.054 0.946 31 H 0.065 0.935 32 H 0.072 0.928 33 H 0.064 0.936 34 H 0.430 0.570 35 H 0.174 0.826 36 H 0.229 0.771 37 H 0.193 0.807 38 H 0.188 0.812 39 H 0.094 0.906 40 H 0.118 0.882 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.455 -21.289 10.060 23.798 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 -0.196 4.196 2 C -0.120 4.120 3 C -0.122 4.122 4 C -0.174 4.174 5 C 0.314 3.686 6 O -0.653 6.653 7 O -0.651 6.651 8 C 0.046 3.954 9 N -0.345 5.345 10 C 0.411 3.589 11 O -0.474 6.474 12 N -0.313 5.313 13 C 0.133 3.867 14 C -0.124 4.124 15 C -0.027 4.027 16 C -0.138 4.138 17 C 0.369 3.631 18 F -0.076 7.076 19 F -0.205 7.205 20 F -0.258 7.258 21 F -0.201 7.201 22 F -0.121 7.121 23 C -0.176 4.176 24 C -0.013 4.013 25 H 0.083 0.917 26 H 0.070 0.930 27 H 0.105 0.895 28 H 0.090 0.910 29 H 0.066 0.934 30 H 0.072 0.928 31 H 0.084 0.916 32 H 0.090 0.910 33 H 0.083 0.917 34 H 0.274 0.726 35 H 0.191 0.809 36 H 0.245 0.755 37 H 0.210 0.790 38 H 0.205 0.795 39 H 0.113 0.887 40 H 0.136 0.864 Dipole moment (debyes) X Y Z Total from point charges -2.538 -20.649 10.024 23.093 hybrid contribution -0.925 -0.862 -1.152 1.711 sum -3.463 -21.510 8.872 23.525 Atomic orbital electron populations 1.21733 0.91756 1.03510 1.02566 1.21530 0.97843 0.94113 0.98524 1.21284 0.91992 0.97321 1.01626 1.22218 0.98691 0.97877 0.98650 1.19107 0.83388 0.88630 0.77485 1.90594 1.30108 1.86546 1.58030 1.90579 1.64779 1.53060 1.56698 1.20922 0.98177 0.79926 0.96330 1.47408 1.07779 1.04642 1.74689 1.15733 0.84962 0.80413 0.77783 1.90958 1.13316 1.84893 1.58273 1.42646 1.11139 1.03555 1.74002 1.16919 0.93166 0.82539 0.94051 1.22138 0.92662 1.02507 0.95132 1.21791 1.00723 0.83999 0.96215 1.22242 0.94292 1.01531 0.95760 1.26822 0.92560 0.42652 1.01115 1.99964 1.92584 1.70033 1.45057 1.99933 1.50435 1.89489 1.80664 1.99925 1.83216 1.98145 1.44546 1.99913 1.91866 1.83084 1.45198 1.99949 1.23270 1.96344 1.92583 1.21194 1.05961 0.85709 1.04717 1.22158 0.77231 1.02701 0.99196 0.91711 0.92951 0.89485 0.91013 0.93362 0.92758 0.91628 0.90957 0.91747 0.72636 0.80898 0.75498 0.78988 0.79534 0.88740 0.86425 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 159. 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 -2.21 9.20 71.98 0.66 -1.55 16 2 C -0.10 -2.26 2.87 -10.71 -0.03 -2.29 16 3 C -0.08 -3.07 4.07 30.62 0.12 -2.95 16 4 C -0.15 -6.98 2.80 -11.46 -0.03 -7.01 16 5 C 0.48 30.16 7.55 71.23 0.54 30.70 16 6 O -0.73 -51.45 17.20 19.07 0.33 -51.12 16 7 O -0.73 -51.26 17.05 19.04 0.32 -50.94 16 8 C 0.17 6.55 5.23 86.36 0.45 7.00 16 9 N -0.61 -15.69 2.97 -836.90 -2.49 -18.18 16 10 C 0.71 16.62 8.04 179.05 1.44 18.06 16 11 O -0.60 -18.34 13.45 -3.97 -0.05 -18.40 16 12 N -0.66 -8.72 5.25 -317.18 -1.67 -10.39 16 13 C 0.23 2.77 6.28 38.15 0.24 3.01 16 14 C -0.10 -1.03 8.66 22.39 0.19 -0.84 16 15 C -0.01 -0.04 10.04 22.25 0.22 0.18 16 16 C -0.12 -1.07 8.62 22.29 0.19 -0.88 16 17 C 0.37 6.06 4.82 22.25 0.11 6.17 16 18 F -0.08 -2.63 16.66 44.97 0.75 -1.88 16 19 F -0.21 -5.91 15.31 44.97 0.69 -5.22 16 20 F -0.26 -7.71 15.30 44.97 0.69 -7.03 16 21 F -0.20 -5.77 15.31 44.97 0.69 -5.08 16 22 F -0.12 -3.50 15.32 44.97 0.69 -2.81 16 23 C -0.16 -1.98 8.53 22.39 0.19 -1.78 16 24 C 0.11 1.83 5.67 86.36 0.49 2.32 16 25 H 0.06 0.98 8.14 -2.39 -0.02 0.96 16 26 H 0.05 0.96 8.14 -2.39 -0.02 0.94 16 27 H 0.09 0.85 8.14 -2.38 -0.02 0.83 16 28 H 0.07 1.65 8.14 -2.39 -0.02 1.63 16 29 H 0.05 1.98 7.81 -2.39 -0.02 1.96 16 30 H 0.05 1.99 8.14 -2.39 -0.02 1.97 16 31 H 0.07 3.00 8.14 -2.38 -0.02 2.99 16 32 H 0.07 3.22 6.89 -2.39 -0.02 3.21 16 33 H 0.06 2.51 8.14 -2.39 -0.02 2.50 16 34 H 0.43 2.81 6.30 -92.71 -0.58 2.22 16 35 H 0.17 2.16 6.42 -2.91 -0.02 2.14 16 36 H 0.23 -1.04 8.06 -2.91 -0.02 -1.06 16 37 H 0.19 1.33 7.39 -2.91 -0.02 1.31 16 38 H 0.19 2.13 7.39 -2.91 -0.02 2.11 16 39 H 0.09 1.37 8.14 -2.39 -0.02 1.35 16 40 H 0.12 0.85 5.64 -2.39 -0.01 0.84 16 Total: -1.00 -98.87 347.22 3.86 -95.01 By element: Atomic # 1 Polarization: 26.77 SS G_CDS: -0.87 Total: 25.90 kcal Atomic # 6 Polarization: 45.35 SS G_CDS: 4.79 Total: 50.14 kcal Atomic # 7 Polarization: -24.41 SS G_CDS: -4.15 Total: -28.56 kcal Atomic # 8 Polarization: -121.06 SS G_CDS: 0.60 Total: -120.46 kcal Atomic # 9 Polarization: -25.52 SS G_CDS: 3.50 Total: -22.02 kcal Total: -98.87 3.86 -95.01 kcal The number of atoms in the molecule is 40 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. REAL300013493694.mol2 41 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 312.105 kcal (2) G-P(sol) polarization free energy of solvation -98.869 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 213.236 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.863 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -95.006 kcal (6) G-S(sol) free energy of system = (1) + (5) 217.099 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.59 seconds