Wall clock time and date at job start Fri Jan 17 2020 01:28:05 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= 0 * 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 1.22290 * 1 3 3 O 1.22290 * 120.00679 * 2 1 4 4 C 1.47545 * 119.99269 * 180.02562 * 2 1 3 5 5 C 1.39690 * 120.16179 * 0.02562 * 4 2 1 6 6 C 1.37940 * 119.84339 * 179.97438 * 5 4 2 7 7 C 1.50699 * 119.92648 * 180.02562 * 6 5 4 8 8 N 1.46897 * 109.47434 * 89.99427 * 7 6 5 9 9 H 1.00901 * 109.47437 * 300.00880 * 8 7 6 10 10 H 1.00907 * 109.46649 * 60.00472 * 8 7 6 11 11 C 1.46891 * 109.47407 * 179.97438 * 8 7 6 12 12 C 1.50703 * 109.47354 * 180.02562 * 11 8 7 13 13 C 1.38368 * 119.87469 * 269.72576 * 12 11 8 14 14 C 1.37976 * 120.11764 * 179.76644 * 13 12 11 15 15 C 1.39392 * 119.87619 * 0.53001 * 14 13 12 16 Xx 1.57004 * 120.12083 * 179.70478 * 15 14 13 17 16 O 1.41996 * 120.00228 * 180.02562 * 16 15 14 18 17 O 1.42004 * 119.99925 * 0.02562 * 16 15 14 19 18 C 1.39382 * 119.75971 * 359.72726 * 15 14 13 20 19 C 1.37984 * 119.87633 * 359.97438 * 19 15 14 21 20 C 1.38365 * 120.15361 * 359.97438 * 6 5 4 22 21 C 1.38403 * 120.32259 * 359.74770 * 21 6 5 23 22 C 1.37900 * 120.15774 * 0.50672 * 22 21 6 24 23 C 1.50703 * 120.08133 * 179.76840 * 23 22 21 25 24 F 1.39905 * 109.47157 * 359.72510 * 24 23 22 26 25 F 1.39900 * 109.47159 * 239.72810 * 24 23 22 27 26 F 1.39897 * 109.47274 * 119.72501 * 24 23 22 28 27 H 1.08005 * 120.08363 * 359.95855 * 5 4 2 29 28 H 1.09001 * 109.47108 * 209.99870 * 7 6 5 30 29 H 1.09007 * 109.46871 * 329.99753 * 7 6 5 31 30 H 1.08995 * 109.47498 * 300.00750 * 11 8 7 32 31 H 1.09007 * 109.46808 * 60.00381 * 11 8 7 33 32 H 1.08000 * 119.94172 * 0.02562 * 13 12 11 34 33 H 1.08003 * 120.06351 * 180.24048 * 14 13 12 35 34 H 0.96693 * 114.00319 * 179.97438 * 17 16 15 36 35 H 0.96699 * 113.99722 * 179.97438 * 18 16 15 37 36 H 1.07998 * 120.06253 * 180.02562 * 19 15 14 38 37 H 1.07996 * 119.93760 * 180.02562 * 20 19 15 39 38 H 1.07998 * 119.83654 * 180.02562 * 21 6 5 40 39 H 1.08003 * 119.92128 * 180.25587 * 22 21 6 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 1.2229 0.0000 0.0000 3 8 1.8345 1.0590 0.0000 4 6 1.9605 -1.2779 -0.0006 5 6 1.2653 -2.4895 -0.0017 6 6 1.9614 -3.6803 -0.0027 7 6 1.2134 -4.9885 -0.0045 8 7 0.9707 -5.4121 -1.3900 9 1 0.4227 -4.7105 -1.8651 10 1 1.8530 -5.5286 -1.8655 11 6 0.2420 -6.6875 -1.3917 12 6 -0.0064 -7.1223 -2.8131 13 6 -1.1645 -6.7307 -3.4612 14 6 -1.3947 -7.1219 -4.7642 15 6 -0.4634 -7.9222 -5.4238 16 8 0.2273 -9.1921 -7.5735 17 8 -1.9079 -7.9715 -7.5736 18 6 0.6989 -8.3181 -4.7642 19 6 0.9220 -7.9160 -3.4633 20 6 3.3451 -3.6765 -0.0033 21 6 4.0406 -2.4799 -0.0080 22 6 3.3578 -1.2818 -0.0017 23 6 4.1169 0.0201 -0.0016 24 9 5.4913 -0.2414 -0.0021 25 9 3.7825 0.7548 1.1411 26 9 3.7816 0.7555 -1.1435 27 1 0.1852 -2.4940 -0.0014 28 1 1.8054 -5.7463 0.5087 29 1 0.2602 -4.8627 0.5092 30 1 0.8344 -7.4451 -0.8786 31 1 -0.7111 -6.5621 -0.8779 32 1 -1.8875 -6.1143 -2.9477 33 1 -2.2972 -6.8125 -5.2705 34 1 -0.0195 -9.4204 -8.4800 35 1 -1.9789 -8.2995 -8.4805 36 1 1.4240 -8.9378 -5.2708 37 1 1.8224 -8.2218 -2.9515 38 1 3.8850 -4.6119 -0.0045 39 1 5.1206 -2.4845 -0.0125 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018682738.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:28:05 Heat of formation + Delta-G solvation = -65.766823 kcal Electronic energy + Delta-G solvation = -30867.885017 eV Core-core repulsion = 25677.213114 eV Total energy + Delta-G solvation = -5190.671903 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 342.114 amu Computer time = 1.13 seconds Orbital eigenvalues (eV) -50.95736 -48.53879 -48.34234 -41.97382 -40.92728 -39.82597 -38.64830 -35.15037 -34.22847 -33.21791 -32.89651 -32.59780 -32.49129 -32.06874 -28.70418 -26.74525 -25.49770 -24.84784 -24.39403 -22.94177 -22.53378 -20.79089 -19.76567 -19.37592 -19.26815 -18.98522 -18.52120 -17.32231 -16.97709 -16.88048 -16.56389 -16.36214 -16.18956 -15.92760 -15.71759 -15.60313 -15.46956 -15.30677 -15.23538 -15.05759 -15.00302 -14.95051 -14.75159 -14.57195 -14.54357 -14.44139 -13.81978 -13.48699 -13.43990 -13.34168 -13.06989 -12.58669 -12.56087 -12.26343 -11.40016 -11.29765 -10.87116 -10.73905 -10.41256 -10.31438 -10.29662 -10.26670 -9.97910 -9.87072 -6.69519 -2.83125 -0.91901 -0.40157 -0.37398 0.09509 1.24001 1.82346 1.93406 2.28541 2.72155 2.74463 2.89142 3.09558 3.12330 3.32419 3.35128 3.41831 3.43301 3.59335 3.60251 3.61844 3.80790 3.87785 4.07233 4.16948 4.21537 4.25203 4.38312 4.42119 4.52840 4.57163 4.61972 4.72211 4.76489 4.81329 4.90252 4.92142 5.09313 5.12122 5.18873 5.34863 5.79965 6.26257 6.44278 7.92170 8.16305 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.722 6.722 2 C 0.479 3.521 3 O -0.711 6.711 4 C -0.144 4.144 5 C -0.059 4.059 6 C -0.109 4.109 7 C 0.069 3.931 8 N -0.509 5.509 9 H 0.437 0.563 10 H 0.445 0.555 11 C 0.058 3.942 12 C -0.108 4.108 13 C -0.022 4.022 14 C -0.129 4.129 15 C 0.324 3.676 16 O -0.748 6.748 17 O -0.757 6.757 18 C -0.122 4.122 19 C -0.010 4.010 20 C -0.058 4.058 21 C -0.099 4.099 22 C -0.151 4.151 23 C 0.497 3.503 24 F -0.184 7.184 25 F -0.191 7.191 26 F -0.190 7.190 27 H 0.148 0.852 28 H 0.201 0.799 29 H 0.163 0.837 30 H 0.200 0.800 31 H 0.179 0.821 32 H 0.220 0.780 33 H 0.160 0.840 34 H 0.334 0.666 35 H 0.332 0.668 36 H 0.169 0.831 37 H 0.238 0.762 38 H 0.218 0.782 39 H 0.152 0.848 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.803 -33.617 6.455 34.279 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 -0.642 6.642 2 C 0.318 3.682 3 O -0.627 6.627 4 C -0.146 4.146 5 C -0.078 4.078 6 C -0.110 4.110 7 C -0.052 4.052 8 N -0.001 5.001 9 H 0.270 0.730 10 H 0.280 0.720 11 C -0.062 4.062 12 C -0.109 4.109 13 C -0.039 4.039 14 C -0.146 4.146 15 C 0.319 3.681 16 O -0.580 6.580 17 O -0.589 6.589 18 C -0.140 4.140 19 C -0.027 4.027 20 C -0.075 4.075 21 C -0.117 4.117 22 C -0.153 4.153 23 C 0.443 3.557 24 F -0.166 7.166 25 F -0.173 7.173 26 F -0.171 7.171 27 H 0.166 0.834 28 H 0.218 0.782 29 H 0.181 0.819 30 H 0.217 0.783 31 H 0.197 0.803 32 H 0.236 0.764 33 H 0.177 0.823 34 H 0.169 0.831 35 H 0.167 0.833 36 H 0.186 0.814 37 H 0.254 0.746 38 H 0.235 0.765 39 H 0.170 0.830 Dipole moment (debyes) X Y Z Total from point charges 1.784 -32.933 8.193 33.984 hybrid contribution -0.408 1.257 -3.790 4.014 sum 1.376 -31.677 4.403 32.011 Atomic orbital electron populations 1.90682 1.18766 1.91366 1.63350 1.17791 0.86321 0.87569 0.76548 1.90843 1.73694 1.36822 1.61386 1.21864 0.93140 0.99771 0.99847 1.21588 1.01435 0.89910 0.94875 1.20107 0.93928 0.93935 1.03017 1.22654 1.07685 0.93652 0.81190 1.44326 1.21418 1.17281 1.17094 0.72984 0.72000 1.22829 1.06266 0.85775 0.91324 1.20515 0.93872 0.98952 0.97548 1.21973 0.99067 0.96848 0.85998 1.22138 1.01321 0.96752 0.94437 1.29218 0.98292 1.00425 0.40173 1.93342 1.52558 1.80011 1.32078 1.93361 1.55271 1.78348 1.31889 1.22252 0.95011 1.02316 0.94379 1.22070 1.01881 0.93044 0.85661 1.21934 0.93224 0.98327 0.94025 1.21463 1.02024 0.90709 0.97541 1.20511 0.94238 0.92749 1.07774 1.18682 0.76407 0.86783 0.73830 1.93104 1.33170 1.93959 1.96361 1.93151 1.92278 1.80080 1.51775 1.93149 1.92242 1.80031 1.51670 0.83406 0.78219 0.81934 0.78291 0.80307 0.76371 0.82304 0.83135 0.83293 0.81397 0.74554 0.76533 0.83029 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.72 -30.84 17.24 17.81 0.31 -30.53 16 2 C 0.48 18.10 7.82 70.28 0.55 18.65 16 3 O -0.71 -33.87 12.18 17.81 0.22 -33.65 16 4 C -0.14 -2.21 5.85 -20.11 -0.12 -2.33 16 5 C -0.06 0.40 9.25 22.55 0.21 0.61 16 6 C -0.11 3.08 5.35 -19.91 -0.11 2.98 16 7 C 0.07 -3.54 5.49 85.56 0.47 -3.07 16 8 N -0.51 29.97 1.74 -522.00 -0.91 29.06 16 9 H 0.44 -24.81 8.66 -89.69 -0.78 -25.59 16 10 H 0.44 -28.04 8.66 -89.69 -0.78 -28.82 16 11 C 0.06 -3.57 5.50 85.56 0.47 -3.10 16 12 C -0.11 5.23 5.36 -19.80 -0.11 5.12 16 13 C -0.02 0.84 9.68 22.24 0.22 1.05 16 14 C -0.13 2.80 9.75 22.49 0.22 3.02 16 15 C 0.32 -4.08 9.80 22.82 0.22 -3.86 16 16 O -0.75 -10.65 17.25 -127.47 -2.20 -12.85 16 17 O -0.76 -12.00 17.25 -127.47 -2.20 -14.19 16 18 C -0.12 3.01 9.75 22.48 0.22 3.23 16 19 C -0.01 0.41 9.68 22.24 0.22 0.63 16 20 C -0.06 1.45 9.69 22.34 0.22 1.66 16 21 C -0.10 0.65 9.42 22.23 0.21 0.86 16 22 C -0.15 -1.73 5.40 -19.58 -0.11 -1.83 16 23 C 0.50 11.38 2.78 71.24 0.20 11.58 16 24 F -0.18 -2.82 15.98 44.97 0.72 -2.10 16 25 F -0.19 -6.10 15.01 44.97 0.67 -5.42 16 26 F -0.19 -5.84 15.01 44.97 0.67 -5.16 16 27 H 0.15 -1.15 7.65 -2.91 -0.02 -1.17 16 28 H 0.20 -12.05 8.08 -2.39 -0.02 -12.07 16 29 H 0.16 -8.49 8.08 -2.38 -0.02 -8.51 16 30 H 0.20 -13.59 8.08 -2.39 -0.02 -13.61 16 31 H 0.18 -11.42 8.08 -2.38 -0.02 -11.43 16 32 H 0.22 -10.14 8.06 -2.91 -0.02 -10.17 16 33 H 0.16 -2.41 7.77 -2.91 -0.02 -2.44 16 34 H 0.33 4.19 8.90 -74.06 -0.66 3.53 16 35 H 0.33 4.59 8.90 -74.06 -0.66 3.94 16 36 H 0.17 -3.32 7.77 -2.91 -0.02 -3.35 16 37 H 0.24 -12.78 8.06 -2.91 -0.02 -12.80 16 38 H 0.22 -8.69 8.06 -2.91 -0.02 -8.72 16 39 H 0.15 -1.29 7.15 -2.91 -0.02 -1.31 16 Total: 0.00 -169.33 354.20 -2.84 -172.17 By element: Atomic # 1 Polarization: -129.41 SS G_CDS: -3.11 Total: -132.52 kcal Atomic # 6 Polarization: 32.22 SS G_CDS: 2.98 Total: 35.20 kcal Atomic # 7 Polarization: 29.97 SS G_CDS: -0.91 Total: 29.06 kcal Atomic # 8 Polarization: -87.36 SS G_CDS: -3.87 Total: -91.23 kcal Atomic # 9 Polarization: -14.75 SS G_CDS: 2.07 Total: -12.68 kcal Total: -169.33 -2.84 -172.17 kcal The number of atoms in the molecule is 39 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. REAL300018682738.mol2 40 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 106.398 kcal (2) G-P(sol) polarization free energy of solvation -169.326 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -62.928 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.839 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -172.165 kcal (6) G-S(sol) free energy of system = (1) + (5) -65.767 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.13 seconds