Wall clock time and date at job start Mon Jan 13 2020 22:23:42 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.21922 * 1 3 3 O 1.21920 * 120.00157 * 2 1 4 4 C 1.50704 * 119.99745 * 179.97438 * 2 1 3 5 5 C 1.50698 * 112.85094 * 9.67521 * 4 2 1 6 6 O 1.21281 * 119.99665 * 246.90344 * 5 4 2 7 7 N 1.34775 * 120.00149 * 66.89490 * 5 4 2 8 8 C 1.46885 * 120.47695 * 354.87553 * 7 5 4 9 9 C 1.53319 * 108.76773 * 124.53675 * 8 7 5 10 10 C 1.52764 * 109.10189 * 52.53970 * 9 8 7 11 11 C 1.53410 * 113.47701 * 73.23377 * 10 9 8 12 12 C 1.53849 * 86.97279 * 89.37795 * 11 10 9 13 13 C 1.52994 * 113.60404 * 139.71696 * 12 11 10 14 Xx 1.57002 * 109.46861 * 174.99982 * 13 12 11 15 14 O 1.42000 * 120.00267 * 0.02562 * 14 13 12 16 15 O 1.42002 * 120.00203 * 180.02562 * 14 13 12 17 16 C 1.53395 * 113.52666 * 171.07534 * 10 9 8 18 17 C 1.52759 * 113.00010 * 302.22130 * 10 9 8 19 18 C 1.46882 * 120.47412 * 174.89429 * 7 5 4 20 19 C 1.53784 * 113.61171 * 140.86547 * 4 2 1 21 20 C 1.53958 * 87.01854 * 89.23051 * 20 4 2 22 21 C 1.53781 * 87.11021 * 25.36490 * 21 20 4 23 22 H 1.08998 * 109.58631 * 4.75360 * 8 7 5 24 23 H 1.08996 * 109.59064 * 244.32413 * 8 7 5 25 24 H 1.09000 * 109.53188 * 292.65131 * 9 8 7 26 25 H 1.09004 * 109.53476 * 172.42423 * 9 8 7 27 26 H 1.09002 * 113.63629 * 334.85892 * 11 10 9 28 27 H 1.08998 * 113.71548 * 203.90641 * 11 10 9 29 28 H 1.09004 * 113.60379 * 270.51091 * 12 11 10 30 29 H 1.09007 * 109.47261 * 55.00589 * 13 12 11 31 30 H 1.08997 * 109.47532 * 295.00259 * 13 12 11 32 31 H 0.96703 * 113.99928 * 0.02562 * 15 14 13 33 32 H 0.96698 * 114.00526 * 180.02562 * 16 14 13 34 33 H 1.08999 * 113.62771 * 156.15175 * 17 10 9 35 34 H 1.08999 * 113.63331 * 25.18722 * 17 10 9 36 35 H 1.09005 * 109.52730 * 177.66497 * 18 10 9 37 36 H 1.08997 * 109.52867 * 297.88276 * 18 10 9 38 37 H 1.09004 * 109.59046 * 355.24846 * 19 7 5 39 38 H 1.09002 * 109.58676 * 115.67197 * 19 7 5 40 39 H 1.08994 * 113.61397 * 203.75165 * 20 4 2 41 40 H 1.08999 * 113.61407 * 334.65466 * 20 4 2 42 41 H 1.08991 * 113.53716 * 270.81318 * 21 20 4 43 42 H 1.09001 * 113.73753 * 139.94270 * 21 20 4 44 43 H 1.08999 * 113.61414 * 220.08992 * 22 21 20 45 44 H 1.09001 * 113.61631 * 89.18194 * 22 21 20 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 1.0558 0.0000 4 6 1.9727 -1.3052 0.0006 5 6 1.0797 -2.4965 -0.2323 6 8 0.9062 -3.3066 0.6535 7 7 0.4737 -2.6617 -1.4247 8 6 0.5854 -1.6318 -2.4661 9 6 1.1380 -2.2782 -3.7418 10 6 0.2876 -3.4976 -4.0933 11 6 -1.0945 -3.1379 -4.6536 12 6 -0.4390 -3.1342 -6.0455 13 6 -1.3105 -3.7625 -7.1347 14 8 0.6467 -2.9354 -8.6167 15 8 -1.2285 -4.0993 -9.7020 16 6 0.6136 -4.0960 -5.4675 17 6 0.2388 -4.5343 -2.9724 18 6 -0.3081 -3.8740 -1.7015 19 6 3.2272 -1.2926 -0.8888 20 6 3.9983 -0.7880 0.3446 21 6 2.9188 -1.4698 1.2017 22 1 1.2626 -0.8460 -2.1317 23 1 -0.3983 -1.2079 -2.6678 24 1 2.1695 -2.5889 -3.5756 25 1 1.1002 -1.5594 -4.5604 26 1 -1.4530 -2.1584 -4.3370 27 1 -1.8385 -3.9236 -4.5232 28 1 -0.0339 -2.1644 -6.3346 29 1 -2.2812 -3.2669 -7.1544 30 1 -1.4482 -4.8229 -6.9233 31 1 0.9892 -2.6266 -7.7667 32 1 -0.7213 -3.9484 -10.5113 33 1 0.3428 -5.1476 -5.5614 34 1 1.6286 -3.8871 -5.8054 35 1 -0.4135 -5.3571 -3.2653 36 1 1.2429 -4.9136 -2.7829 37 1 -0.2195 -4.5652 -0.8633 38 1 -1.3548 -3.6079 -1.8492 39 1 3.5363 -2.2833 -1.2217 40 1 3.1791 -0.5677 -1.7014 41 1 4.0082 0.2979 0.4375 42 1 4.9879 -1.2313 0.4550 43 1 2.6220 -0.8879 2.0742 44 1 3.1434 -2.5092 1.4412 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009850790.mol2 45 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 22:23:42 Heat of formation + Delta-G solvation = -37.569322 kcal Electronic energy + Delta-G solvation = -28141.894231 eV Core-core repulsion = 24102.072242 eV Total energy + Delta-G solvation = -4039.821989 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 297.181 amu Computer time = 2.04 seconds Orbital eigenvalues (eV) -41.21853 -39.88863 -37.59101 -35.96688 -35.42611 -32.46192 -32.12589 -31.69176 -31.42462 -31.12299 -28.08337 -26.51948 -26.27094 -25.03346 -23.50042 -23.26679 -21.11002 -20.23297 -19.77216 -18.32231 -17.21043 -16.19492 -16.14651 -15.74358 -15.26489 -14.93250 -14.79181 -14.63537 -14.43097 -14.10049 -13.90274 -13.80040 -13.43709 -13.10058 -12.96659 -12.94915 -12.77856 -12.42020 -12.22325 -12.00681 -11.78831 -11.73671 -11.61017 -11.24355 -10.99015 -10.68839 -10.54701 -10.53789 -10.34023 -10.30597 -10.18554 -9.92611 -9.60067 -8.83609 -8.75569 -8.15136 -7.77382 -7.68102 -7.22375 -5.41581 -1.44960 3.37790 3.45830 3.54541 3.56896 3.75407 3.95882 4.08033 4.28713 4.37376 4.74673 4.88725 4.94753 5.00813 5.10263 5.13382 5.27189 5.30961 5.34439 5.36530 5.47050 5.49499 5.52897 5.57472 5.70960 5.76345 5.80295 5.91368 6.00030 6.06019 6.12729 6.18776 6.24819 6.36446 6.39300 6.49996 6.61276 6.74970 6.93386 7.06319 7.22480 7.40525 7.72075 7.97296 8.90550 10.32874 10.74602 Molecular weight = 297.18amu Principal moments of inertia in cm(-1) A = 0.023443 B = 0.004197 C = 0.004019 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1194.095478 B = 6669.268714 C = 6964.886012 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.682 6.682 2 C 0.523 3.477 3 O -0.678 6.678 4 C -0.174 4.174 5 C 0.562 3.438 6 O -0.563 6.563 7 N -0.603 5.603 8 C 0.118 3.882 9 C -0.117 4.117 10 C -0.070 4.070 11 C -0.106 4.106 12 C -0.177 4.177 13 C 0.322 3.678 14 O -0.701 6.701 15 O -0.654 6.654 16 C -0.127 4.127 17 C -0.115 4.115 18 C 0.112 3.888 19 C -0.110 4.110 20 C -0.130 4.130 21 C -0.101 4.101 22 H 0.099 0.901 23 H 0.066 0.934 24 H 0.075 0.925 25 H 0.078 0.922 26 H 0.098 0.902 27 H 0.095 0.905 28 H 0.139 0.861 29 H 0.135 0.865 30 H 0.134 0.866 31 H 0.306 0.694 32 H 0.342 0.658 33 H 0.092 0.908 34 H 0.087 0.913 35 H 0.073 0.927 36 H 0.072 0.928 37 H 0.089 0.911 38 H 0.061 0.939 39 H 0.066 0.934 40 H 0.070 0.930 41 H 0.098 0.902 42 H 0.054 0.946 43 H 0.064 0.936 44 H 0.075 0.925 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.896 -11.078 -8.404 14.034 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 -0.597 6.597 2 C 0.357 3.643 3 O -0.593 6.593 4 C -0.180 4.180 5 C 0.353 3.647 6 O -0.442 6.442 7 N -0.336 5.336 8 C -0.005 4.005 9 C -0.155 4.155 10 C -0.071 4.071 11 C -0.143 4.143 12 C -0.194 4.194 13 C 0.275 3.725 14 O -0.525 6.525 15 O -0.486 6.486 16 C -0.164 4.164 17 C -0.154 4.154 18 C -0.011 4.011 19 C -0.148 4.148 20 C -0.167 4.167 21 C -0.139 4.139 22 H 0.117 0.883 23 H 0.084 0.916 24 H 0.094 0.906 25 H 0.096 0.904 26 H 0.116 0.884 27 H 0.114 0.886 28 H 0.157 0.843 29 H 0.153 0.847 30 H 0.152 0.848 31 H 0.138 0.862 32 H 0.177 0.823 33 H 0.111 0.889 34 H 0.106 0.894 35 H 0.092 0.908 36 H 0.090 0.910 37 H 0.107 0.893 38 H 0.079 0.921 39 H 0.084 0.916 40 H 0.089 0.911 41 H 0.117 0.883 42 H 0.073 0.927 43 H 0.083 0.917 44 H 0.093 0.907 Dipole moment (debyes) X Y Z Total from point charges -2.844 -11.488 -7.983 14.275 hybrid contribution 0.710 0.001 -0.573 0.912 sum -2.134 -11.487 -8.556 14.481 Atomic orbital electron populations 1.90686 1.17218 1.89871 1.61929 1.17348 0.85884 0.84394 0.76722 1.90644 1.73811 1.32602 1.62242 1.23897 0.95222 0.99519 0.99335 1.20430 0.78303 0.85522 0.80427 1.90534 1.64417 1.46495 1.42735 1.47720 1.51627 1.19424 1.14796 1.21672 1.02258 0.90528 0.86053 1.21862 0.99521 0.95599 0.98528 1.21477 0.94638 0.96840 0.94099 1.23336 0.98169 1.04743 0.88053 1.24180 1.00410 1.04009 0.90850 1.32069 0.88268 1.03376 0.48747 1.94049 1.49774 1.82829 1.25825 1.93338 1.44648 1.83713 1.26901 1.23290 0.99997 0.98325 0.94778 1.21870 1.02449 0.96601 0.94431 1.21427 0.94623 0.87806 0.97260 1.22705 0.94985 0.99849 0.97257 1.22804 0.95798 1.02241 0.95849 1.22510 0.95080 1.00006 0.96295 0.88307 0.91556 0.90610 0.90382 0.88354 0.88637 0.84349 0.84674 0.84799 0.86177 0.82282 0.88906 0.89437 0.90813 0.90957 0.89263 0.92108 0.91562 0.91104 0.88309 0.92688 0.91717 0.90651 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 32. 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 -0.68 -22.33 16.59 -20.23 -0.34 -22.66 16 2 C 0.52 15.63 5.49 36.01 0.20 15.83 16 3 O -0.68 -21.80 16.15 -20.23 -0.33 -22.13 16 4 C -0.17 -4.17 0.69 -156.00 -0.11 -4.27 16 5 C 0.56 12.90 6.10 -10.99 -0.07 12.83 16 6 O -0.56 -14.02 15.59 5.56 0.09 -13.93 16 7 N -0.60 -10.98 2.94 -172.68 -0.51 -11.49 16 8 C 0.12 1.94 5.04 -3.67 -0.02 1.92 16 9 C -0.12 -1.27 5.20 -26.69 -0.14 -1.40 16 10 C -0.07 -0.55 0.76 -154.34 -0.12 -0.66 16 11 C -0.11 -0.54 6.41 -26.08 -0.17 -0.71 16 12 C -0.18 -0.85 2.50 -89.74 -0.22 -1.07 16 13 C 0.32 1.46 9.53 37.15 0.35 1.81 16 14 O -0.70 -11.78 17.75 -57.73 -1.02 -12.81 16 15 O -0.65 -10.80 17.78 -57.73 -1.03 -11.83 16 16 C -0.13 -0.73 6.63 -26.08 -0.17 -0.90 16 17 C -0.12 -1.05 5.25 -26.69 -0.14 -1.19 16 18 C 0.11 1.55 6.29 -3.67 -0.02 1.52 16 19 C -0.11 -2.16 5.91 -25.82 -0.15 -2.31 16 20 C -0.13 -2.55 7.64 -25.83 -0.20 -2.75 16 21 C -0.10 -2.23 6.88 -25.92 -0.18 -2.41 16 22 H 0.10 2.00 3.72 -51.93 -0.19 1.80 16 23 H 0.07 1.10 7.41 -51.93 -0.38 0.71 16 24 H 0.08 0.86 8.14 -51.93 -0.42 0.44 16 25 H 0.08 0.71 7.31 -51.93 -0.38 0.33 16 26 H 0.10 0.62 7.32 -51.93 -0.38 0.24 16 27 H 0.10 0.27 8.04 -51.93 -0.42 -0.15 16 28 H 0.14 0.78 6.35 -51.93 -0.33 0.45 16 29 H 0.14 0.20 8.14 -51.93 -0.42 -0.22 16 30 H 0.13 0.19 7.84 -51.93 -0.41 -0.21 16 31 H 0.31 3.90 6.29 45.56 0.29 4.18 16 32 H 0.34 5.33 9.20 45.56 0.42 5.74 16 33 H 0.09 0.40 7.85 -51.93 -0.41 -0.01 16 34 H 0.09 0.60 8.09 -51.93 -0.42 0.18 16 35 H 0.07 0.47 8.12 -51.93 -0.42 0.05 16 36 H 0.07 0.74 8.14 -51.93 -0.42 0.32 16 37 H 0.09 1.38 7.00 -51.93 -0.36 1.02 16 38 H 0.06 0.77 8.05 -51.93 -0.42 0.35 16 39 H 0.07 1.13 8.09 -51.93 -0.42 0.71 16 40 H 0.07 1.39 7.30 -51.93 -0.38 1.01 16 41 H 0.10 2.16 7.03 -51.93 -0.37 1.80 16 42 H 0.05 0.89 8.14 -51.93 -0.42 0.47 16 43 H 0.06 1.50 8.09 -51.93 -0.42 1.08 16 44 H 0.07 1.55 7.74 -51.93 -0.40 1.15 16 LS Contribution 340.55 15.07 5.13 5.13 Total: -1.00 -45.39 340.55 -6.65 -52.04 By element: Atomic # 1 Polarization: 28.94 SS G_CDS: -7.50 Total: 21.45 kcal Atomic # 6 Polarization: 17.38 SS G_CDS: -1.15 Total: 16.23 kcal Atomic # 7 Polarization: -10.98 SS G_CDS: -0.51 Total: -11.49 kcal Atomic # 8 Polarization: -80.73 SS G_CDS: -2.63 Total: -83.35 kcal Total LS contribution 5.13 Total: 5.13 kcal Total: -45.39 -6.65 -52.04 kcal The number of atoms in the molecule is 44 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. REAL300009850790.mol2 45 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 14.469 kcal (2) G-P(sol) polarization free energy of solvation -45.388 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -30.919 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.651 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.039 kcal (6) G-S(sol) free energy of system = (1) + (5) -37.569 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.05 seconds