Wall clock time and date at job start Fri Jan 17 2020 01:27:52 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 1.22294 * 1 3 3 O 1.22291 * 120.00023 * 2 1 4 4 C 1.47545 * 120.00182 * 179.97438 * 2 1 3 5 5 C 1.39700 * 120.15888 * 0.29034 * 4 2 1 6 6 C 1.37939 * 119.84115 * 180.27917 * 5 4 2 7 7 C 1.50694 * 119.92516 * 179.74640 * 6 5 4 8 8 N 1.46896 * 109.47353 * 269.98142 * 7 6 5 9 9 H 1.00907 * 109.47063 * 299.99593 * 8 7 6 10 10 H 1.00900 * 109.47246 * 59.99532 * 8 7 6 11 11 C 1.46902 * 109.47245 * 179.97438 * 8 7 6 12 12 C 1.50695 * 109.47339 * 179.97438 * 11 8 7 13 13 C 1.37954 * 120.06159 * 259.72688 * 12 11 8 14 14 C 1.38395 * 120.12351 * 179.71871 * 13 12 11 15 15 C 1.38349 * 120.24117 * 0.55377 * 14 13 12 16 16 C 1.38001 * 120.12205 * 359.72533 * 15 14 13 17 17 C 1.39364 * 119.87505 * 359.97438 * 16 15 14 18 Xx 1.57011 * 120.12089 * 180.02562 * 17 16 15 19 18 O 1.41991 * 120.00095 * 179.97438 * 18 17 16 20 19 O 1.42001 * 119.99517 * 359.97438 * 18 17 16 21 20 C 1.38367 * 120.15148 * 359.72805 * 6 5 4 22 21 C 1.38401 * 120.32771 * 359.97438 * 21 6 5 23 22 C 1.37901 * 120.15493 * 0.02562 * 22 21 6 24 23 C 1.50703 * 120.07941 * 180.02562 * 23 22 21 25 24 F 1.39905 * 109.47157 * 0.02562 * 24 23 22 26 25 F 1.39900 * 109.47159 * 240.00325 * 24 23 22 27 26 F 1.39897 * 109.47274 * 120.00016 * 24 23 22 28 27 H 1.08005 * 120.08040 * 0.02752 * 5 4 2 29 28 H 1.09005 * 109.46877 * 29.98001 * 7 6 5 30 29 H 1.09005 * 109.46918 * 149.97509 * 7 6 5 31 30 H 1.08997 * 109.47020 * 300.00157 * 11 8 7 32 31 H 1.08999 * 109.46736 * 59.99842 * 11 8 7 33 32 H 1.07998 * 119.93907 * 0.02562 * 13 12 11 34 33 H 1.07998 * 119.88221 * 180.27778 * 14 13 12 35 34 H 1.07997 * 119.93963 * 179.74263 * 15 14 13 36 35 H 1.08000 * 120.06060 * 179.97438 * 16 15 14 37 36 H 0.96699 * 114.00486 * 180.02562 * 19 18 17 38 37 H 0.96700 * 113.99092 * 179.97438 * 20 18 17 39 38 H 1.08004 * 119.83159 * 179.97438 * 21 6 5 40 39 H 1.07997 * 119.92617 * 180.02562 * 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 1.8344 1.0591 0.0000 4 6 1.9607 -1.2778 0.0006 5 6 1.2656 -2.4895 -0.0050 6 6 1.9619 -3.6803 0.0014 7 6 1.2140 -4.9885 0.0012 8 7 0.9647 -5.4103 1.3860 9 1 1.8447 -5.5261 1.8659 10 1 0.4143 -4.7083 1.8575 11 6 0.2351 -6.6853 1.3858 12 6 -0.0201 -7.1184 2.8064 13 6 0.7831 -8.0749 3.3922 14 6 0.5535 -8.4693 4.6987 15 6 -0.4888 -7.9158 5.4207 16 6 -1.3021 -6.9624 4.8428 17 6 -1.0715 -6.5569 3.5295 18 8 -1.7553 -5.0606 1.5284 19 8 -3.0637 -4.9028 3.6050 20 6 3.3456 -3.6762 0.0076 21 6 4.0409 -2.4796 0.0070 22 6 3.3580 -1.2816 0.0006 23 6 4.1169 0.0204 -0.0007 24 9 5.4914 -0.2409 0.0047 25 9 3.7778 0.7590 1.1380 26 9 3.7863 0.7518 -1.1465 27 1 0.1856 -2.4941 -0.0102 28 1 0.2633 -4.8634 -0.5173 29 1 1.8086 -5.7469 -0.5083 30 1 -0.7155 -6.5598 0.8674 31 1 0.8293 -7.4438 0.8763 32 1 1.5957 -8.5131 2.8318 33 1 1.1875 -9.2151 5.1549 34 1 -0.6661 -8.2302 6.4386 35 1 -2.1157 -6.5312 5.4072 36 1 -2.3732 -4.3894 1.2077 37 1 -3.5740 -4.2446 3.1136 38 1 3.8856 -4.6116 0.0130 39 1 5.1209 -2.4840 0.0114 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 REAL300018682737.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 01:27:52 Heat of formation + Delta-G solvation = -55.750837 kcal Electronic energy + Delta-G solvation = -32010.715836 eV Core-core repulsion = 26820.478259 eV Total energy + Delta-G solvation = -5190.237578 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 = 1.31 seconds Orbital eigenvalues (eV) -50.98875 -48.56172 -48.37328 -42.03168 -40.95912 -39.92023 -38.75350 -35.23795 -34.44943 -33.14021 -32.87688 -32.52856 -32.16609 -32.09990 -28.92152 -27.11462 -25.63427 -24.92554 -24.02662 -23.05748 -22.61166 -20.86188 -19.91805 -19.43152 -19.29825 -19.03098 -18.56434 -17.54263 -17.28361 -16.90416 -16.65860 -16.59981 -16.02212 -15.96748 -15.78228 -15.68992 -15.54232 -15.26397 -15.15058 -15.06304 -15.01354 -14.79468 -14.76816 -14.57878 -14.47750 -14.37125 -13.79790 -13.63325 -13.58589 -13.29627 -13.14017 -12.75825 -12.67105 -12.35487 -11.36374 -11.17656 -10.79329 -10.73623 -10.49367 -10.39997 -10.35114 -10.15553 -10.07008 -9.95818 -6.59314 -2.98585 -0.82581 -0.51000 -0.41454 -0.00325 1.18659 1.76316 1.99779 2.18145 2.41961 2.73765 2.81346 2.94818 3.21082 3.26748 3.29710 3.34226 3.37250 3.56098 3.61199 3.65842 3.71850 3.77653 3.85818 3.98273 4.10124 4.13500 4.28825 4.42359 4.45374 4.46457 4.57295 4.58740 4.74496 4.80459 4.86688 4.97382 4.99793 5.10598 5.21532 5.24440 5.68461 6.27200 6.47723 7.82254 8.07534 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.726 6.726 2 C 0.480 3.520 3 O -0.704 6.704 4 C -0.141 4.141 5 C -0.067 4.067 6 C -0.112 4.112 7 C 0.069 3.931 8 N -0.499 5.499 9 H 0.445 0.555 10 H 0.424 0.576 11 C 0.051 3.949 12 C -0.121 4.121 13 C -0.018 4.018 14 C -0.089 4.089 15 C -0.041 4.041 16 C -0.138 4.138 17 C 0.321 3.679 18 O -0.707 6.707 19 O -0.767 6.767 20 C -0.052 4.052 21 C -0.091 4.091 22 C -0.148 4.148 23 C 0.502 3.498 24 F -0.179 7.179 25 F -0.188 7.188 26 F -0.190 7.190 27 H 0.125 0.875 28 H 0.130 0.870 29 H 0.212 0.788 30 H 0.140 0.860 31 H 0.220 0.780 32 H 0.246 0.754 33 H 0.205 0.795 34 H 0.190 0.810 35 H 0.154 0.846 36 H 0.344 0.656 37 H 0.329 0.671 38 H 0.227 0.773 39 H 0.165 0.835 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.477 -45.209 9.459 46.960 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 -0.645 6.645 2 C 0.319 3.681 3 O -0.621 6.621 4 C -0.143 4.143 5 C -0.085 4.085 6 C -0.112 4.112 7 C -0.052 4.052 8 N 0.007 4.993 9 H 0.281 0.719 10 H 0.257 0.743 11 C -0.070 4.070 12 C -0.121 4.121 13 C -0.034 4.034 14 C -0.106 4.106 15 C -0.058 4.058 16 C -0.156 4.156 17 C 0.314 3.686 18 O -0.541 6.541 19 O -0.597 6.597 20 C -0.069 4.069 21 C -0.109 4.109 22 C -0.150 4.150 23 C 0.448 3.552 24 F -0.161 7.161 25 F -0.170 7.170 26 F -0.172 7.172 27 H 0.143 0.857 28 H 0.148 0.852 29 H 0.229 0.771 30 H 0.157 0.843 31 H 0.237 0.763 32 H 0.262 0.738 33 H 0.222 0.778 34 H 0.207 0.793 35 H 0.171 0.829 36 H 0.182 0.818 37 H 0.163 0.837 38 H 0.243 0.757 39 H 0.183 0.817 Dipole moment (debyes) X Y Z Total from point charges 9.077 -46.012 9.833 47.918 hybrid contribution -2.453 4.242 -0.322 4.911 sum 6.624 -41.769 9.511 43.348 Atomic orbital electron populations 1.90701 1.19128 1.91355 1.63345 1.17751 0.86253 0.87543 0.76590 1.90818 1.73547 1.36360 1.61337 1.21808 0.93590 0.99192 0.99728 1.21458 1.00691 0.90833 0.95559 1.20004 0.94574 0.93060 1.03592 1.22547 1.06350 0.95059 0.81243 1.44294 1.20460 1.17240 1.17315 0.71925 0.74282 1.22821 1.04965 0.85970 0.93231 1.20745 0.92881 0.99876 0.98627 1.22413 0.96574 0.89499 0.94950 1.22507 0.95514 0.98388 0.94144 1.22029 0.91376 0.89780 1.02617 1.22149 1.03473 0.98002 0.91944 1.29166 0.77845 0.74660 0.86911 1.92900 1.56951 1.62984 1.41305 1.93359 1.59594 1.63226 1.43558 1.21936 0.92070 0.99071 0.93857 1.21518 1.02329 0.90150 0.96900 1.20527 0.93729 0.93353 1.07413 1.18509 0.76452 0.86389 0.73882 1.93108 1.32688 1.93936 1.96352 1.93153 1.92173 1.79774 1.51877 1.93152 1.92398 1.80139 1.51484 0.85678 0.85190 0.77064 0.84259 0.76323 0.73779 0.77844 0.79312 0.82878 0.81823 0.83677 0.75682 0.81702 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 -37.41 17.25 17.80 0.31 -37.11 16 2 C 0.48 21.64 7.82 70.28 0.55 22.18 16 3 O -0.70 -37.10 12.18 17.81 0.22 -36.88 16 4 C -0.14 -3.31 5.85 -20.11 -0.12 -3.43 16 5 C -0.07 -0.39 9.25 22.55 0.21 -0.18 16 6 C -0.11 1.81 5.35 -19.91 -0.11 1.70 16 7 C 0.07 -2.36 5.49 85.56 0.47 -1.89 16 8 N -0.50 19.53 1.58 -522.00 -0.83 18.71 16 9 H 0.44 -21.91 8.66 -89.69 -0.78 -22.69 16 10 H 0.42 -12.38 7.03 -89.69 -0.63 -13.01 16 11 C 0.05 -2.05 4.64 85.55 0.40 -1.66 16 12 C -0.12 4.24 5.38 -19.65 -0.11 4.13 16 13 C -0.02 0.75 9.66 22.24 0.21 0.97 16 14 C -0.09 3.36 10.04 22.33 0.22 3.59 16 15 C -0.04 1.21 10.03 22.24 0.22 1.43 16 16 C -0.14 2.75 9.75 22.48 0.22 2.97 16 17 C 0.32 -6.33 9.76 22.82 0.22 -6.11 16 18 O -0.71 5.03 12.35 -127.47 -1.57 3.46 16 19 O -0.77 -8.88 17.25 -127.47 -2.20 -11.08 16 20 C -0.05 0.94 9.69 22.34 0.22 1.16 16 21 C -0.09 0.19 9.42 22.23 0.21 0.39 16 22 C -0.15 -2.47 5.40 -19.58 -0.11 -2.58 16 23 C 0.50 13.13 2.78 71.24 0.20 13.33 16 24 F -0.18 -3.07 15.98 44.97 0.72 -2.35 16 25 F -0.19 -6.42 14.98 44.97 0.67 -5.74 16 26 F -0.19 -6.65 15.04 44.97 0.68 -5.98 16 27 H 0.13 1.18 7.65 -2.91 -0.02 1.16 16 28 H 0.13 -3.82 8.08 -2.38 -0.02 -3.84 16 29 H 0.21 -10.05 8.08 -2.38 -0.02 -10.07 16 30 H 0.14 -4.41 5.78 -2.39 -0.01 -4.42 16 31 H 0.22 -11.96 8.00 -2.39 -0.02 -11.98 16 32 H 0.25 -13.31 8.03 -2.91 -0.02 -13.33 16 33 H 0.20 -8.79 8.06 -2.91 -0.02 -8.81 16 34 H 0.19 -6.14 8.06 -2.91 -0.02 -6.16 16 35 H 0.15 -1.93 7.77 -2.91 -0.02 -1.96 16 36 H 0.34 -0.43 8.90 -74.06 -0.66 -1.09 16 37 H 0.33 3.76 8.90 -74.06 -0.66 3.10 16 38 H 0.23 -7.85 8.06 -2.91 -0.02 -7.88 16 39 H 0.17 -1.04 7.15 -2.91 -0.02 -1.06 16 Total: 0.00 -140.97 345.15 -2.05 -143.01 By element: Atomic # 1 Polarization: -99.08 SS G_CDS: -2.96 Total: -102.04 kcal Atomic # 6 Polarization: 33.09 SS G_CDS: 2.92 Total: 36.00 kcal Atomic # 7 Polarization: 19.53 SS G_CDS: -0.83 Total: 18.71 kcal Atomic # 8 Polarization: -78.36 SS G_CDS: -3.25 Total: -81.61 kcal Atomic # 9 Polarization: -16.14 SS G_CDS: 2.07 Total: -14.07 kcal Total: -140.97 -2.05 -143.01 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. REAL300018682737.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 87.262 kcal (2) G-P(sol) polarization free energy of solvation -140.966 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -53.704 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.046 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -143.012 kcal (6) G-S(sol) free energy of system = (1) + (5) -55.751 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.31 seconds