Wall clock time and date at job start Mon Jan 13 2020 22:06:54 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 1.21925 * 1 3 3 O 1.21920 * 119.99656 * 2 1 4 4 C 1.50703 * 120.00189 * 180.02562 * 2 1 3 5 5 O 1.42900 * 109.46974 * 359.97438 * 4 2 1 6 6 C 1.35908 * 116.99852 * 180.02562 * 5 4 2 7 7 C 1.38816 * 119.98350 * 0.02562 * 6 5 4 8 8 C 1.38288 * 120.23599 * 180.02562 * 7 6 5 9 9 C 1.37967 * 120.20850 * 359.95658 * 8 7 6 10 10 C 1.39598 * 119.96469 * 0.02562 * 9 8 7 11 11 C 1.47856 * 120.11777 * 179.97438 * 10 9 8 12 12 O 1.21558 * 120.00419 * 172.04903 * 11 10 9 13 13 N 1.34780 * 120.00175 * 352.04755 * 11 10 9 14 14 C 1.47026 * 125.64368 * 4.94673 * 13 11 10 15 15 C 1.54318 * 107.27365 * 180.96748 * 14 13 11 16 16 C 1.55162 * 102.86105 * 22.52924 * 15 14 13 17 17 C 1.53005 * 111.03435 * 206.21248 * 16 15 14 18 Xx 1.56994 * 109.47008 * 178.66976 * 17 16 15 19 18 O 1.42007 * 120.00091 * 0.02562 * 18 17 16 20 19 O 1.42001 * 120.00052 * 179.97438 * 18 17 16 21 20 C 1.47424 * 125.65042 * 185.26114 * 13 11 10 22 21 C 1.38490 * 119.98658 * 179.97438 * 6 5 4 23 22 H 1.09004 * 109.46821 * 240.00057 * 4 2 1 24 23 H 1.08998 * 109.47107 * 119.99878 * 4 2 1 25 24 H 1.07993 * 119.88070 * 0.02562 * 7 6 5 26 25 H 1.07998 * 119.89564 * 179.97438 * 8 7 6 27 26 H 1.08000 * 120.01747 * 180.29566 * 9 8 7 28 27 H 1.09001 * 109.88480 * 300.51581 * 14 13 11 29 28 H 1.08997 * 109.87992 * 61.68273 * 14 13 11 30 29 H 1.08997 * 110.92706 * 264.11685 * 15 14 13 31 30 H 1.09004 * 110.58956 * 140.78686 * 15 14 13 32 31 H 1.09000 * 111.00181 * 82.38242 * 16 15 14 33 32 H 1.09003 * 109.46954 * 298.66803 * 17 16 15 34 33 H 1.09002 * 109.47155 * 58.66917 * 17 16 15 35 34 H 0.96700 * 113.99891 * 180.02562 * 19 18 17 36 35 H 0.96699 * 114.00055 * 179.97438 * 20 18 17 37 36 H 1.09006 * 110.36154 * 274.66845 * 21 13 11 38 37 H 1.08996 * 110.36942 * 36.99047 * 21 13 11 39 38 H 1.08005 * 120.10530 * 359.97438 * 22 6 5 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 8 1.0442 -2.3913 -0.0005 6 6 1.5637 -3.6471 -0.0004 7 6 2.9400 -3.8286 0.0001 8 6 3.4742 -5.1041 -0.0004 9 6 2.6426 -6.2050 -0.0004 10 6 1.2574 -6.0324 -0.0006 11 6 0.3630 -7.2098 -0.0012 12 8 -0.8349 -7.0634 0.1443 13 7 0.8760 -8.4457 -0.1631 14 6 2.3063 -8.7755 -0.2460 15 6 2.4135 -10.3008 -0.4548 16 6 1.0287 -10.6657 -1.0520 17 6 0.6653 -12.1204 -0.7473 18 8 -1.4789 -11.4329 -2.0280 19 8 -1.3123 -13.7362 -1.1816 20 6 0.0956 -9.6896 -0.2930 21 6 0.7199 -4.7453 0.0002 22 1 2.5995 -1.3632 0.8894 23 1 2.5994 -1.3624 -0.8906 24 1 3.5958 -2.9706 0.0008 25 1 4.5457 -5.2389 -0.0004 26 1 3.0632 -7.1997 0.0040 27 1 2.7595 -8.2515 -1.0876 28 1 2.8059 -8.4943 0.6810 29 1 2.5715 -10.8134 0.4939 30 1 3.2114 -10.5361 -1.1592 31 1 1.0036 -10.4755 -2.1250 32 1 1.4042 -12.7819 -1.1997 33 1 0.6530 -12.2735 0.3318 34 1 -2.3417 -11.7232 -2.3543 35 1 -2.1888 -13.8372 -1.5775 36 1 -0.1499 -10.0879 0.6916 37 1 -0.8130 -9.5093 -0.8675 38 1 -0.3511 -4.6055 0.0011 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300009850740.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 22:06:54 Heat of formation + Delta-G solvation = -110.266501 kcal Electronic energy + Delta-G solvation = -25089.242056 eV Core-core repulsion = 20937.746064 eV Total energy + Delta-G solvation = -4151.495991 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.133 amu Computer time = 0.11 seconds Orbital eigenvalues (eV) -41.89640 -40.94290 -39.66736 -38.98296 -38.00726 -35.13838 -34.51161 -32.76410 -32.29973 -32.18544 -31.58511 -30.62836 -28.94269 -27.69813 -25.24548 -23.91220 -23.04311 -21.66960 -21.25049 -20.48017 -19.32133 -17.93247 -17.72412 -17.39144 -17.29589 -16.73432 -16.66871 -16.09421 -15.65101 -15.57730 -15.42993 -15.39063 -15.07874 -14.84299 -14.73730 -14.53217 -14.17109 -14.03852 -13.80729 -13.49460 -13.43300 -13.35917 -12.55781 -12.28709 -12.08378 -11.88170 -11.74833 -11.19958 -10.92962 -10.82972 -10.63383 -10.51670 -10.21813 -9.91416 -9.89152 -9.79796 -9.31601 -6.32148 -1.90091 -0.30811 0.34934 1.54737 1.69584 2.24052 2.70595 2.72006 2.76003 3.00461 3.19030 3.43039 3.50861 3.69350 3.78068 3.89973 3.94348 4.02702 4.10350 4.17534 4.20599 4.24440 4.33277 4.35155 4.43660 4.52396 4.72293 4.77502 4.82125 4.91743 5.04599 5.10365 5.17169 5.26488 5.32531 5.67567 6.21180 6.39017 6.57623 6.76277 6.91255 7.68934 8.05831 Molecular weight = 295.13amu Principal moments of inertia in cm(-1) A = 0.032162 B = 0.002974 C = 0.002767 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 870.380197 B = 9412.004723 C =10118.137199 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.718 6.718 2 C 0.475 3.525 3 O -0.721 6.721 4 C 0.021 3.979 5 O -0.326 6.326 6 C 0.092 3.908 7 C -0.190 4.190 8 C -0.067 4.067 9 C -0.142 4.142 10 C -0.104 4.104 11 C 0.569 3.431 12 O -0.587 6.587 13 N -0.611 5.611 14 C 0.063 3.937 15 C -0.080 4.080 16 C -0.156 4.156 17 C 0.407 3.593 18 O -0.751 6.751 19 O -0.796 6.796 20 C 0.104 3.896 21 C -0.131 4.131 22 H 0.091 0.909 23 H 0.091 0.909 24 H 0.142 0.858 25 H 0.186 0.814 26 H 0.212 0.788 27 H 0.107 0.893 28 H 0.123 0.877 29 H 0.139 0.861 30 H 0.155 0.845 31 H 0.123 0.877 32 H 0.208 0.792 33 H 0.187 0.813 34 H 0.324 0.676 35 H 0.323 0.677 36 H 0.089 0.911 37 H 0.050 0.950 38 H 0.101 0.899 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 19.526 -35.287 0.811 40.337 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 -0.635 6.635 2 C 0.313 3.687 3 O -0.640 6.640 4 C -0.056 4.056 5 O -0.240 6.240 6 C 0.047 3.953 7 C -0.209 4.209 8 C -0.085 4.085 9 C -0.159 4.159 10 C -0.107 4.107 11 C 0.360 3.640 12 O -0.468 6.468 13 N -0.343 5.343 14 C -0.056 4.056 15 C -0.117 4.117 16 C -0.175 4.175 17 C 0.368 3.632 18 O -0.583 6.583 19 O -0.628 6.628 20 C -0.018 4.018 21 C -0.151 4.151 22 H 0.109 0.891 23 H 0.109 0.891 24 H 0.160 0.840 25 H 0.203 0.797 26 H 0.228 0.772 27 H 0.125 0.875 28 H 0.141 0.859 29 H 0.157 0.843 30 H 0.173 0.827 31 H 0.141 0.859 32 H 0.225 0.775 33 H 0.205 0.795 34 H 0.158 0.842 35 H 0.157 0.843 36 H 0.107 0.893 37 H 0.069 0.931 38 H 0.119 0.881 Dipole moment (debyes) X Y Z Total from point charges 19.887 -34.398 1.497 39.761 hybrid contribution -2.783 0.709 -0.852 2.996 sum 17.104 -33.689 0.645 37.788 Atomic orbital electron populations 1.90634 1.20025 1.91218 1.61602 1.18894 0.86472 0.87566 0.75778 1.90646 1.74340 1.34909 1.64148 1.23644 0.92884 0.86086 1.02999 1.86274 1.36860 1.12655 1.88222 1.19507 0.93878 0.84423 0.97525 1.21897 0.92181 1.01629 1.05203 1.21514 1.02416 0.89437 0.95110 1.23023 0.89884 1.03642 0.99385 1.19505 0.95439 0.90336 1.05445 1.18168 0.86745 0.83049 0.76084 1.90803 1.18224 1.86159 1.51638 1.48237 1.09855 1.04822 1.71424 1.23256 0.79954 0.97062 1.05365 1.23175 0.89922 0.92765 1.05816 1.23715 0.97171 0.91535 1.05034 1.32751 0.37082 0.95942 0.97397 1.93346 1.36936 1.43890 1.84154 1.93320 1.35861 1.51914 1.81655 1.22451 0.95365 0.83294 1.00690 1.20392 0.99294 0.90882 1.04560 0.89072 0.89091 0.84003 0.79658 0.77223 0.87548 0.85928 0.84322 0.82709 0.85927 0.77529 0.79546 0.84244 0.84343 0.89297 0.93088 0.88083 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 -55.50 17.40 25.16 0.44 -55.06 16 2 C 0.47 32.72 8.13 71.24 0.58 33.30 16 3 O -0.72 -52.79 18.00 19.06 0.34 -52.44 16 4 C 0.02 1.06 5.30 71.24 0.38 1.44 16 5 O -0.33 -17.03 9.67 -73.54 -0.71 -17.74 16 6 C 0.09 3.67 6.68 22.47 0.15 3.82 16 7 C -0.19 -5.36 9.03 22.42 0.20 -5.15 16 8 C -0.07 -1.11 10.03 22.22 0.22 -0.89 16 9 C -0.14 -2.18 8.59 22.53 0.19 -1.99 16 10 C -0.10 -2.88 5.87 -20.10 -0.12 -3.00 16 11 C 0.57 16.25 7.81 86.79 0.68 16.93 16 12 O -0.59 -23.99 16.67 -3.90 -0.07 -24.06 16 13 N -0.61 -9.07 3.33 -826.25 -2.75 -11.82 16 14 C 0.06 -0.06 4.87 86.73 0.42 0.36 16 15 C -0.08 0.92 6.42 31.78 0.20 1.13 16 16 C -0.16 0.10 2.70 -9.40 -0.03 0.07 16 17 C 0.41 -1.41 9.10 71.98 0.65 -0.75 16 18 O -0.75 -22.25 15.19 -127.47 -1.94 -24.19 16 19 O -0.80 -23.30 17.78 -127.47 -2.27 -25.56 16 20 C 0.10 1.40 5.85 86.85 0.51 1.91 16 21 C -0.13 -5.09 9.53 22.63 0.22 -4.87 16 22 H 0.09 4.04 7.65 -2.38 -0.02 4.02 16 23 H 0.09 4.04 7.66 -2.39 -0.02 4.02 16 24 H 0.14 3.72 6.28 -2.91 -0.02 3.70 16 25 H 0.19 1.10 8.06 -2.91 -0.02 1.08 16 26 H 0.21 0.63 2.77 -7.18 -0.02 0.61 16 27 H 0.11 -0.25 6.70 -2.39 -0.02 -0.27 16 28 H 0.12 -0.63 6.77 -2.39 -0.02 -0.65 16 29 H 0.14 -2.59 8.04 -2.39 -0.02 -2.61 16 30 H 0.15 -2.86 8.14 -2.38 -0.02 -2.88 16 31 H 0.12 0.42 8.13 -2.39 -0.02 0.40 16 32 H 0.21 -3.13 8.14 -2.39 -0.02 -3.15 16 33 H 0.19 -2.25 8.10 -2.39 -0.02 -2.27 16 34 H 0.32 9.66 8.90 -74.06 -0.66 9.00 16 35 H 0.32 9.30 8.90 -74.06 -0.66 8.64 16 36 H 0.09 0.94 8.00 -2.38 -0.02 0.92 16 37 H 0.05 1.35 6.86 -2.39 -0.02 1.33 16 38 H 0.10 4.61 7.67 -2.91 -0.02 4.58 16 Total: -1.00 -137.79 324.71 -4.29 -142.07 By element: Atomic # 1 Polarization: 28.09 SS G_CDS: -1.60 Total: 26.49 kcal Atomic # 6 Polarization: 38.05 SS G_CDS: 4.26 Total: 42.32 kcal Atomic # 7 Polarization: -9.07 SS G_CDS: -2.75 Total: -11.82 kcal Atomic # 8 Polarization: -194.85 SS G_CDS: -4.20 Total: -199.05 kcal Total: -137.79 -4.29 -142.07 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. REAL300009850740.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 31.806 kcal (2) G-P(sol) polarization free energy of solvation -137.787 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -105.981 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.286 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -142.073 kcal (6) G-S(sol) free energy of system = (1) + (5) -110.267 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.11 seconds