Wall clock time and date at job start Mon Jan 13 2020 22:49:17 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 1.21919 * 1 3 3 O 1.21925 * 120.00121 * 2 1 4 4 C 1.50702 * 120.00110 * 179.97438 * 2 1 3 5 5 N 1.46500 * 109.46962 * 0.02562 * 4 2 1 6 6 C 1.34817 * 126.59605 * 124.99468 * 5 4 2 7 7 C 1.36593 * 106.84126 * 180.02562 * 6 5 4 8 8 C 1.47529 * 125.77017 * 179.97438 * 7 6 5 9 9 O 1.21592 * 120.00092 * 359.97438 * 8 7 6 10 10 N 1.34773 * 119.99702 * 180.02562 * 8 7 6 11 11 C 1.47533 * 125.66118 * 0.02562 * 10 8 7 12 12 C 1.55140 * 104.99489 * 203.90824 * 11 10 8 13 13 C 1.53949 * 101.42579 * 324.25884 * 12 11 10 14 14 C 1.52502 * 115.78268 * 264.92010 * 13 12 11 15 15 C 1.54016 * 86.68039 * 217.22358 * 14 13 12 16 16 C 1.53000 * 113.57174 * 139.07973 * 15 14 13 17 Xx 1.57000 * 109.46844 * 176.41083 * 16 15 14 18 17 O 1.42006 * 119.99873 * 180.02562 * 17 16 15 19 18 O 1.42002 * 120.00308 * 359.97438 * 17 16 15 20 19 C 1.52656 * 115.85673 * 163.34396 * 13 12 11 21 20 C 1.47346 * 125.65688 * 180.02562 * 10 8 7 22 21 N 1.34398 * 108.46073 * 0.24543 * 7 6 5 23 22 N 1.28763 * 109.52173 * 359.58434 * 22 7 6 24 23 H 1.08998 * 109.47352 * 240.00571 * 4 2 1 25 24 H 1.08994 * 109.47132 * 119.99771 * 4 2 1 26 25 H 1.07999 * 126.57804 * 0.02562 * 6 5 4 27 26 H 1.08999 * 110.33834 * 322.78894 * 11 10 8 28 27 H 1.09003 * 110.33104 * 85.03209 * 11 10 8 29 28 H 1.08998 * 111.03138 * 206.22118 * 12 11 10 30 29 H 1.09005 * 111.03076 * 82.29584 * 12 11 10 31 30 H 1.09002 * 113.67730 * 102.78272 * 14 13 12 32 31 H 1.09002 * 113.76982 * 331.68644 * 14 13 12 33 32 H 1.08998 * 113.57483 * 269.78456 * 15 14 13 34 33 H 1.09002 * 109.47398 * 296.41083 * 16 15 14 35 34 H 1.09001 * 109.47194 * 56.41263 * 16 15 14 36 35 H 0.96701 * 114.00059 * 179.97438 * 18 17 16 37 36 H 0.96698 * 113.99927 * 180.02562 * 19 17 16 38 37 H 1.09005 * 113.67894 * 28.28861 * 20 13 12 39 38 H 1.09006 * 113.72631 * 257.13346 * 20 13 12 40 39 H 1.08996 * 109.97893 * 58.69990 * 21 10 8 41 40 H 1.09004 * 109.96946 * 297.42322 * 21 10 8 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 7 1.0207 -2.4186 0.0005 6 6 0.9706 -3.4331 -0.8860 7 6 -0.0666 -4.2378 -0.5084 8 6 -0.4931 -5.4731 -1.1928 9 8 0.0970 -5.8527 -2.1859 10 7 -1.5374 -6.1804 -0.7179 11 6 -2.3403 -5.8356 0.4709 12 6 -2.9527 -7.1797 0.9453 13 6 -3.2148 -7.8861 -0.3972 14 6 -4.6227 -7.7336 -0.9632 15 6 -4.4918 -9.1919 -1.4412 16 6 -5.7664 -10.0159 -1.2477 17 8 -6.6076 -12.4056 -1.7883 18 8 -4.3187 -11.7959 -2.4505 19 6 -3.4530 -9.3921 -0.3217 20 6 -2.0667 -7.4263 -1.2997 21 7 -0.6366 -3.7106 0.5887 22 7 -0.0140 -2.6339 0.9219 23 1 2.5993 -1.3625 0.8906 24 1 2.5993 -1.3632 -0.8893 25 1 1.6249 -3.5811 -1.7324 26 1 -1.7036 -5.4139 1.2487 27 1 -3.1297 -5.1329 0.2040 28 1 -3.8829 -7.0155 1.4891 29 1 -2.2414 -7.7416 1.5508 30 1 -4.6917 -7.0110 -1.7763 31 1 -5.3891 -7.5896 -0.2017 32 1 -4.0756 -9.2862 -2.4441 33 1 -5.9895 -10.0956 -0.1837 34 1 -6.5964 -9.5264 -1.7573 35 1 -6.3857 -13.2599 -2.1833 36 1 -4.2850 -12.7003 -2.7911 37 1 -3.8857 -9.7200 0.6235 38 1 -2.5922 -9.9881 -0.6249 39 1 -1.2859 -8.1863 -1.3257 40 1 -2.4376 -7.2384 -2.3074 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300009850865.mol2 41 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 22:49:17 Heat of formation + Delta-G solvation = 2.407986 kcal Electronic energy + Delta-G solvation = -27346.036564 eV Core-core repulsion = 23010.755726 eV Total energy + Delta-G solvation = -4335.280838 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 310.151 amu Computer time = 1.06 seconds Orbital eigenvalues (eV) -43.19967 -41.87094 -40.07449 -39.70207 -37.18696 -35.51443 -34.97495 -32.80369 -32.46713 -32.15782 -31.75156 -30.33106 -29.40229 -27.56975 -26.98735 -25.01061 -23.63879 -23.47492 -21.68131 -21.35597 -20.19979 -19.63931 -18.47044 -17.60620 -17.45045 -17.16972 -16.76369 -16.50020 -16.11570 -15.89105 -15.80838 -15.49635 -15.40347 -15.12560 -15.07493 -14.85692 -14.69788 -14.20151 -13.98650 -13.68910 -13.51336 -13.44639 -13.10848 -12.93537 -12.71986 -12.29738 -12.08081 -11.83062 -11.66741 -11.35688 -11.29245 -11.21094 -10.92166 -10.79686 -10.59008 -10.44463 -10.37040 -9.88713 -9.79842 -9.68597 -6.29651 -1.82874 0.21174 0.65806 1.13588 1.85056 2.17850 2.74780 2.82163 3.06946 3.15624 3.16919 3.36059 3.42044 3.50828 3.60214 3.76319 3.76821 3.91772 3.94360 4.03348 4.22564 4.24510 4.36035 4.42443 4.51168 4.62107 4.67418 4.69452 4.78248 4.81840 4.93335 4.95582 5.07412 5.09862 5.27083 5.28798 5.37368 5.39941 6.28561 6.62477 6.81486 6.83961 7.07127 7.76921 8.06150 Molecular weight = 310.15amu Principal moments of inertia in cm(-1) A = 0.037927 B = 0.002574 C = 0.002501 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 738.091142 B =10873.650186 C =11194.214606 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.706 6.706 2 C 0.469 3.531 3 O -0.725 6.725 4 C 0.063 3.937 5 N -0.326 5.326 6 C 0.090 3.910 7 C -0.128 4.128 8 C 0.623 3.377 9 O -0.572 6.572 10 N -0.605 5.605 11 C 0.091 3.909 12 C -0.104 4.104 13 C -0.091 4.091 14 C -0.066 4.066 15 C -0.173 4.173 16 C 0.403 3.597 17 O -0.803 6.803 18 O -0.747 6.747 19 C -0.111 4.111 20 C 0.125 3.875 21 N -0.219 5.219 22 N -0.076 5.076 23 H 0.126 0.874 24 H 0.149 0.851 25 H 0.233 0.767 26 H 0.079 0.921 27 H 0.074 0.926 28 H 0.128 0.872 29 H 0.082 0.918 30 H 0.102 0.898 31 H 0.152 0.848 32 H 0.120 0.880 33 H 0.188 0.812 34 H 0.182 0.818 35 H 0.322 0.678 36 H 0.324 0.676 37 H 0.131 0.869 38 H 0.063 0.937 39 H 0.064 0.936 40 H 0.071 0.929 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -11.820 -21.165 1.885 24.315 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 -0.622 6.622 2 C 0.306 3.694 3 O -0.643 6.643 4 C -0.060 4.060 5 N -0.109 5.109 6 C -0.069 4.069 7 C -0.268 4.268 8 C 0.411 3.589 9 O -0.452 6.452 10 N -0.337 5.337 11 C -0.031 4.031 12 C -0.141 4.141 13 C -0.092 4.092 14 C -0.103 4.103 15 C -0.191 4.191 16 C 0.365 3.635 17 O -0.635 6.635 18 O -0.579 6.579 19 C -0.148 4.148 20 C 0.004 3.996 21 N -0.092 5.092 22 N -0.057 5.057 23 H 0.143 0.857 24 H 0.167 0.833 25 H 0.249 0.751 26 H 0.097 0.903 27 H 0.092 0.908 28 H 0.146 0.854 29 H 0.101 0.899 30 H 0.120 0.880 31 H 0.170 0.830 32 H 0.138 0.862 33 H 0.205 0.795 34 H 0.200 0.800 35 H 0.155 0.845 36 H 0.158 0.842 37 H 0.149 0.851 38 H 0.082 0.918 39 H 0.082 0.918 40 H 0.090 0.910 Dipole moment (debyes) X Y Z Total from point charges -12.537 -18.902 3.212 22.908 hybrid contribution 1.587 -1.637 -1.937 2.992 sum -10.950 -20.539 1.274 23.310 Atomic orbital electron populations 1.90703 1.19257 1.90785 1.61444 1.18975 0.86628 0.87669 0.76166 1.90690 1.74286 1.35357 1.63940 1.23211 0.90568 0.84588 1.07650 1.50194 1.23271 1.18025 1.19433 1.23908 0.99663 0.87094 0.96207 1.21417 1.01988 1.02604 1.00763 1.16315 0.79381 0.80928 0.82314 1.90764 1.56718 1.70661 1.27016 1.48302 1.30060 1.25238 1.30094 1.22789 0.94893 0.98844 0.86619 1.22715 1.03391 0.92755 0.95260 1.21812 0.94204 0.97205 0.95958 1.23206 0.96611 0.87652 1.02792 1.24131 0.96552 0.94461 1.03908 1.32989 0.99432 0.34012 0.97051 1.93361 1.52154 1.34068 1.83897 1.93411 1.49581 1.29824 1.85110 1.23112 0.99271 0.93376 0.99041 1.21729 0.95858 0.84882 0.97149 1.74574 1.20465 1.02940 1.11235 1.82091 0.98458 1.11243 1.13925 0.85657 0.83349 0.75117 0.90286 0.90754 0.85399 0.89937 0.87967 0.83037 0.86190 0.79461 0.80034 0.84494 0.84247 0.85130 0.91833 0.91790 0.91045 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -0.71 -48.36 16.62 19.06 0.32 -48.04 16 2 C 0.47 28.52 8.09 71.24 0.58 29.09 16 3 O -0.72 -48.84 18.00 19.04 0.34 -48.50 16 4 C 0.06 2.66 7.10 85.63 0.61 3.27 16 5 N -0.33 -13.63 3.41 -350.84 -1.20 -14.83 16 6 C 0.09 3.12 11.27 83.85 0.95 4.07 16 7 C -0.13 -4.54 6.84 40.82 0.28 -4.26 16 8 C 0.62 19.93 7.85 86.69 0.68 20.61 16 9 O -0.57 -20.66 17.19 -4.01 -0.07 -20.73 16 10 N -0.61 -14.23 3.34 -816.36 -2.73 -16.95 16 11 C 0.09 1.63 6.13 86.92 0.53 2.17 16 12 C -0.10 -0.72 6.44 31.65 0.20 -0.52 16 13 C -0.09 -0.54 0.92 -52.12 -0.05 -0.59 16 14 C -0.07 0.14 6.89 30.77 0.21 0.35 16 15 C -0.17 -0.36 3.18 -10.12 -0.03 -0.39 16 16 C 0.40 -0.03 9.52 71.98 0.68 0.66 16 17 O -0.80 -24.39 17.78 -127.47 -2.27 -26.66 16 18 O -0.75 -21.21 16.57 -127.47 -2.11 -23.32 16 19 C -0.11 -0.48 6.98 30.83 0.22 -0.27 16 20 C 0.13 2.07 6.23 86.25 0.54 2.61 16 21 N -0.22 -8.47 9.40 -49.99 -0.47 -8.94 16 22 N -0.08 -3.50 12.88 37.02 0.48 -3.02 16 23 H 0.13 4.68 8.14 -2.39 -0.02 4.66 16 24 H 0.15 4.96 8.08 -2.39 -0.02 4.94 16 25 H 0.23 6.04 8.06 -2.91 -0.02 6.01 16 26 H 0.08 1.86 6.15 -2.39 -0.01 1.85 16 27 H 0.07 1.32 8.14 -2.39 -0.02 1.30 16 28 H 0.13 -0.02 7.98 -2.39 -0.02 -0.04 16 29 H 0.08 0.67 8.14 -2.38 -0.02 0.65 16 30 H 0.10 -0.05 8.04 -2.39 -0.02 -0.07 16 31 H 0.15 -1.62 7.99 -2.39 -0.02 -1.64 16 32 H 0.12 1.04 7.78 -2.39 -0.02 1.03 16 33 H 0.19 -1.78 7.88 -2.39 -0.02 -1.80 16 34 H 0.18 -1.54 8.14 -2.39 -0.02 -1.56 16 35 H 0.32 9.30 8.90 -74.06 -0.66 8.64 16 36 H 0.32 8.93 8.90 -74.06 -0.66 8.27 16 37 H 0.13 -0.20 7.92 -2.38 -0.02 -0.22 16 38 H 0.06 0.72 8.01 -2.38 -0.02 0.70 16 39 H 0.06 1.24 7.99 -2.39 -0.02 1.22 16 40 H 0.07 1.20 7.89 -2.38 -0.02 1.18 16 Total: -1.00 -115.14 346.76 -3.93 -119.07 By element: Atomic # 1 Polarization: 36.74 SS G_CDS: -1.62 Total: 35.12 kcal Atomic # 6 Polarization: 51.40 SS G_CDS: 5.40 Total: 56.80 kcal Atomic # 7 Polarization: -39.83 SS G_CDS: -3.92 Total: -43.74 kcal Atomic # 8 Polarization: -163.45 SS G_CDS: -3.79 Total: -167.24 kcal Total: -115.14 -3.93 -119.07 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. REAL300009850865.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 121.477 kcal (2) G-P(sol) polarization free energy of solvation -115.136 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 6.341 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.933 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -119.069 kcal (6) G-S(sol) free energy of system = (1) + (5) 2.408 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.06 seconds