Wall clock time and date at job start Mon Jan 13 2020 18:14:26 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 1.21569 * 1 3 3 C 1.47719 * 119.99896 * 2 1 4 4 C 1.39278 * 120.11009 * 226.02067 * 3 2 1 5 5 C 1.39149 * 119.75739 * 179.97438 * 4 3 2 6 Xx 1.57000 * 120.01341 * 179.97438 * 5 4 3 7 6 O 1.42000 * 119.99899 * 0.02562 * 6 5 4 8 7 O 1.42001 * 120.00088 * 180.02562 * 6 5 4 9 8 C 1.39616 * 119.97584 * 0.27375 * 5 4 3 10 9 C 1.37899 * 120.21000 * 359.42118 * 9 5 4 11 10 C 1.38484 * 120.24662 * 0.60288 * 10 9 5 12 11 F 1.35103 * 119.98892 * 179.69496 * 11 10 9 13 12 N 1.34774 * 120.00431 * 180.02562 * 2 1 3 14 13 C 1.47154 * 120.98408 * 185.68969 * 13 2 1 15 14 C 1.53293 * 108.38530 * 129.44101 * 14 13 2 16 15 O 1.42959 * 109.22461 * 52.30032 * 15 14 13 17 16 C 1.42969 * 114.16640 * 297.41821 * 16 15 14 18 17 C 1.50700 * 109.50957 * 182.55557 * 17 16 15 19 18 N 1.32099 * 126.53438 * 314.68374 * 18 17 16 20 19 N 1.28949 * 107.63966 * 179.87354 * 19 18 17 21 20 N 1.28784 * 108.89065 * 0.39882 * 20 19 18 22 21 N 1.28940 * 108.89629 * 359.75278 * 21 20 19 23 22 C 1.47151 * 120.98002 * 5.40071 * 13 2 1 24 23 H 1.08001 * 120.12459 * 359.95206 * 4 3 2 25 24 H 0.96691 * 114.00387 * 359.97438 * 7 6 5 26 25 H 0.96705 * 114.00088 * 180.02562 * 8 6 5 27 26 H 1.07998 * 119.89576 * 179.70280 * 9 5 4 28 27 H 1.08003 * 119.87426 * 180.27367 * 10 9 5 29 28 H 1.08997 * 109.67626 * 249.16221 * 14 13 2 30 29 H 1.09004 * 109.68267 * 9.67806 * 14 13 2 31 30 H 1.08997 * 109.50937 * 172.23048 * 15 14 13 32 31 H 1.09005 * 109.51037 * 292.37424 * 15 14 13 33 32 H 1.08994 * 109.51296 * 302.65843 * 17 16 15 34 33 H 1.09005 * 109.68343 * 350.28635 * 23 13 2 35 34 H 1.09008 * 109.68028 * 110.83773 * 23 13 2 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 1.2157 0.0000 0.0000 3 6 1.9543 1.2793 0.0000 4 6 3.0282 1.4661 -0.8670 5 6 3.7184 2.6743 -0.8612 6 8 5.3217 1.8543 -2.7233 7 8 5.6347 4.1240 -1.8290 8 6 3.3368 3.6915 0.0158 9 6 2.2695 3.5076 0.8693 10 6 1.5765 2.3086 0.8714 11 9 0.5354 2.1318 1.7142 12 7 1.8896 -1.1671 -0.0005 13 6 3.3556 -1.1955 0.1245 14 6 3.7270 -2.1838 1.2359 15 8 3.0870 -3.4371 0.9846 16 6 1.6586 -3.3779 0.9981 17 6 1.0956 -4.7596 0.7854 18 7 1.4919 -5.6400 -0.1161 19 7 0.7664 -6.6968 0.0245 20 7 -0.0753 -6.5007 0.9793 21 7 0.1078 -5.3188 1.4612 22 6 1.1807 -2.4511 -0.1198 23 1 3.3244 0.6760 -1.5411 24 1 4.7838 1.0538 -2.6548 25 1 6.3640 4.1637 -2.4629 26 1 3.8765 4.6269 0.0225 27 1 1.9762 4.2997 1.5424 28 1 3.7981 -1.5191 -0.8175 29 1 3.7216 -0.2009 0.3795 30 1 4.8079 -2.3237 1.2524 31 1 3.3953 -1.7919 2.1974 32 1 1.3193 -2.9904 1.9587 33 1 0.1071 -2.2878 -0.0260 34 1 1.4006 -2.9034 -1.0870 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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) 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 REAL300019699644.mol2 35 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 18:14:26 Heat of formation + Delta-G solvation = 52.616316 kcal Electronic energy + Delta-G solvation = -27383.094940 eV Core-core repulsion = 22888.416562 eV Total energy + Delta-G solvation = -4494.678379 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.106 amu Computer time = 1.08 seconds Orbital eigenvalues (eV) -50.41647 -43.49985 -42.03185 -40.32107 -39.36789 -36.21435 -34.13591 -33.39625 -33.27481 -33.00356 -32.94286 -31.60001 -30.91228 -29.07423 -26.18766 -25.37349 -23.98797 -23.58408 -22.95813 -21.71859 -20.84738 -19.14970 -18.77770 -18.22026 -17.82607 -17.27342 -17.10745 -16.80142 -16.56679 -16.25140 -16.19249 -15.88822 -15.83263 -15.47232 -15.23801 -15.07660 -14.84212 -14.75004 -14.51478 -14.17256 -13.71704 -13.24082 -13.08734 -12.90700 -12.46696 -11.99236 -11.76521 -11.60187 -11.38732 -11.32444 -11.28367 -10.87119 -10.80626 -10.77475 -10.57629 -10.27756 -10.23809 -9.79257 -6.81815 -3.04772 -1.00340 -0.75269 1.07322 1.29131 1.74914 1.90901 2.05983 2.44873 2.62940 2.63948 2.86722 3.13809 3.20049 3.54273 3.56470 3.68685 3.74691 3.85642 4.04613 4.09864 4.17751 4.21066 4.29113 4.36454 4.49460 4.58706 4.69294 4.77400 4.89856 4.95359 5.09550 5.52254 5.70922 5.91789 6.08520 6.09139 6.18544 6.48067 6.58993 8.91145 Molecular weight = 309.11amu Principal moments of inertia in cm(-1) A = 0.019485 B = 0.004060 C = 0.003599 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1436.690949 B = 6894.135602 C = 7778.970908 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.549 6.549 2 C 0.564 3.436 3 C -0.133 4.133 4 C -0.057 4.057 5 C 0.251 3.749 6 O -0.715 6.715 7 O -0.594 6.594 8 C -0.028 4.028 9 C -0.076 4.076 10 C 0.163 3.837 11 F -0.112 7.112 12 N -0.597 5.597 13 C 0.059 3.941 14 C 0.037 3.963 15 O -0.386 6.386 16 C 0.210 3.790 17 C 0.064 3.936 18 N -0.377 5.377 19 N -0.215 5.215 20 N -0.212 5.212 21 N -0.396 5.396 22 C 0.109 3.891 23 H 0.187 0.813 24 H 0.324 0.676 25 H 0.358 0.642 26 H 0.207 0.793 27 H 0.231 0.769 28 H 0.104 0.896 29 H 0.130 0.870 30 H 0.142 0.858 31 H 0.068 0.932 32 H 0.076 0.924 33 H 0.086 0.914 34 H 0.078 0.922 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.973 28.023 3.584 29.355 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 -0.427 6.427 2 C 0.352 3.648 3 C -0.137 4.137 4 C -0.075 4.075 5 C 0.238 3.762 6 O -0.538 6.538 7 O -0.428 6.428 8 C -0.046 4.046 9 C -0.094 4.094 10 C 0.142 3.858 11 F -0.090 7.090 12 N -0.329 5.329 13 C -0.062 4.062 14 C -0.040 4.040 15 O -0.304 6.304 16 C 0.148 3.852 17 C -0.219 4.219 18 N -0.242 5.242 19 N -0.207 5.207 20 N -0.203 5.203 21 N -0.262 5.262 22 C -0.015 4.015 23 H 0.204 0.796 24 H 0.158 0.842 25 H 0.195 0.805 26 H 0.224 0.776 27 H 0.247 0.753 28 H 0.122 0.878 29 H 0.148 0.852 30 H 0.160 0.840 31 H 0.086 0.914 32 H 0.093 0.907 33 H 0.105 0.895 34 H 0.096 0.904 Dipole moment (debyes) X Y Z Total from point charges 6.892 27.383 3.806 28.492 hybrid contribution 0.590 -0.319 -0.891 1.115 sum 7.482 27.064 2.915 28.230 Atomic orbital electron populations 1.90895 1.14453 1.86865 1.50504 1.18111 0.86617 0.83353 0.76716 1.19481 0.97671 0.95486 1.01087 1.21619 0.90338 0.97333 0.98215 1.28795 0.70427 0.94776 0.82197 1.93989 1.57284 1.34472 1.68049 1.93316 1.54197 1.33699 1.61576 1.21764 0.93838 1.00604 0.88367 1.21517 0.91713 0.96788 0.99360 1.18234 0.85678 0.93648 0.88217 1.91674 1.54298 1.95498 1.67494 1.48123 1.08977 1.04631 1.71216 1.23108 0.77578 1.03260 1.02259 1.23392 1.00286 0.83021 0.97283 1.88107 1.17008 1.32703 1.92580 1.19610 0.81541 0.86250 0.97811 1.25414 0.99022 0.99904 0.97607 1.74606 1.25336 0.99587 1.24655 1.77945 1.05997 1.20325 1.16464 1.77928 1.22236 1.10463 1.09723 1.74585 1.19398 1.04172 1.28026 1.21874 0.98120 0.82357 0.99167 0.79568 0.84200 0.80493 0.77616 0.75270 0.87819 0.85188 0.84029 0.91390 0.90669 0.89514 0.90374 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 20. 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 -0.55 -18.20 15.98 -3.93 -0.06 -18.26 16 2 C 0.56 13.49 7.06 86.75 0.61 14.11 16 3 C -0.13 -1.79 4.91 -20.08 -0.10 -1.89 16 4 C -0.06 -0.56 7.13 22.74 0.16 -0.40 16 5 C 0.25 2.55 9.79 22.82 0.22 2.77 16 6 O -0.72 -21.10 17.83 -127.47 -2.27 -23.38 16 7 O -0.59 -14.40 17.23 -127.47 -2.20 -16.60 16 8 C -0.03 -0.07 9.74 22.52 0.22 0.15 16 9 C -0.08 -0.01 10.00 22.25 0.22 0.21 16 10 C 0.16 1.55 7.26 22.77 0.17 1.71 16 11 F -0.11 -1.75 16.41 44.97 0.74 -1.01 16 12 N -0.60 -14.69 3.03 -821.69 -2.49 -17.18 16 13 C 0.06 0.97 5.26 86.35 0.45 1.42 16 14 C 0.04 0.77 6.98 72.08 0.50 1.27 16 15 O -0.39 -14.00 10.37 -148.98 -1.54 -15.54 16 16 C 0.21 8.57 3.32 29.81 0.10 8.67 16 17 C 0.06 3.49 7.25 138.59 1.00 4.49 16 18 N -0.38 -22.58 12.43 -51.29 -0.64 -23.21 16 19 N -0.22 -13.72 13.47 37.02 0.50 -13.22 16 20 N -0.21 -13.51 13.47 37.02 0.50 -13.01 16 21 N -0.40 -23.89 12.43 -51.29 -0.64 -24.53 16 22 C 0.11 3.84 5.90 86.21 0.51 4.35 16 23 H 0.19 1.61 5.56 -2.91 -0.02 1.60 16 24 H 0.32 6.87 7.10 -74.06 -0.53 6.34 16 25 H 0.36 7.98 9.20 -74.05 -0.68 7.29 16 26 H 0.21 -0.17 7.76 -2.91 -0.02 -0.20 16 27 H 0.23 -1.85 8.06 -2.91 -0.02 -1.87 16 28 H 0.10 1.53 8.14 -2.39 -0.02 1.51 16 29 H 0.13 1.11 5.27 -2.39 -0.01 1.09 16 30 H 0.14 2.07 8.14 -2.39 -0.02 2.05 16 31 H 0.07 1.26 8.14 -2.38 -0.02 1.24 16 32 H 0.08 2.97 8.14 -2.39 -0.02 2.95 16 33 H 0.09 3.39 7.06 -2.38 -0.02 3.38 16 34 H 0.08 2.93 8.13 -2.38 -0.02 2.91 16 Total: -1.00 -95.35 307.96 -5.42 -100.77 By element: Atomic # 1 Polarization: 29.70 SS G_CDS: -1.40 Total: 28.31 kcal Atomic # 6 Polarization: 32.79 SS G_CDS: 4.08 Total: 36.87 kcal Atomic # 7 Polarization: -88.39 SS G_CDS: -2.76 Total: -91.16 kcal Atomic # 8 Polarization: -67.70 SS G_CDS: -6.08 Total: -73.78 kcal Atomic # 9 Polarization: -1.75 SS G_CDS: 0.74 Total: -1.01 kcal Total: -95.35 -5.42 -100.77 kcal The number of atoms in the molecule is 34 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. REAL300019699644.mol2 35 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 153.390 kcal (2) G-P(sol) polarization free energy of solvation -95.351 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 58.039 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.422 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -100.774 kcal (6) G-S(sol) free energy of system = (1) + (5) 52.616 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.09 seconds