Wall clock time and date at job start Mon Jan 13 2020 22:19:32 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 1.21920 * 1 3 3 O 1.21927 * 119.99951 * 2 1 4 4 C 1.50702 * 120.00343 * 180.02562 * 2 1 3 5 5 N 1.46504 * 109.46979 * 359.97438 * 4 2 1 6 6 C 1.35432 * 119.46951 * 90.00304 * 5 4 2 7 7 C 1.35756 * 121.23171 * 180.27878 * 6 5 4 8 8 C 1.39480 * 120.12822 * 359.45300 * 7 6 5 9 9 C 1.39333 * 118.95794 * 0.55627 * 8 7 6 10 10 C 1.47082 * 120.58535 * 179.74015 * 9 8 7 11 11 O 1.21656 * 119.99666 * 255.58683 * 10 9 8 12 12 N 1.34771 * 120.00401 * 75.58324 * 10 9 8 13 13 C 1.46929 * 120.63233 * 184.71440 * 12 10 9 14 14 C 1.52759 * 109.00761 * 233.58632 * 13 12 10 15 15 C 1.53039 * 109.38379 * 305.58521 * 14 13 12 16 16 C 1.53001 * 109.46159 * 181.25859 * 15 14 13 17 Xx 1.56997 * 109.47139 * 174.74214 * 16 15 14 18 17 O 1.42001 * 119.99972 * 144.77873 * 17 16 15 19 18 O 1.41995 * 120.00329 * 324.78112 * 17 16 15 20 19 C 1.53048 * 109.53429 * 61.24484 * 15 14 13 21 20 C 1.46926 * 120.63045 * 4.99899 * 12 10 9 22 21 C 1.34652 * 119.47274 * 270.02649 * 5 4 2 23 22 O 1.21886 * 120.10329 * 359.97438 * 22 5 4 24 23 H 1.09001 * 109.46811 * 239.99943 * 4 2 1 25 24 H 1.08994 * 109.47743 * 119.99399 * 4 2 1 26 25 H 1.08006 * 119.38902 * 0.02562 * 6 5 4 27 26 H 1.08000 * 119.93713 * 179.70013 * 7 6 5 28 27 H 1.08004 * 120.51942 * 180.27085 * 8 7 6 29 28 H 1.08999 * 109.58594 * 353.42316 * 13 12 10 30 29 H 1.09004 * 109.58405 * 113.84344 * 13 12 10 31 30 H 1.09005 * 109.56531 * 185.55559 * 14 13 12 32 31 H 1.08992 * 109.35923 * 65.49911 * 14 13 12 33 32 H 1.08999 * 109.46639 * 301.22689 * 15 14 13 34 33 H 1.08996 * 109.47177 * 294.74923 * 16 15 14 35 34 H 1.09008 * 109.46441 * 54.74801 * 16 15 14 36 35 H 0.96695 * 114.00510 * 179.97438 * 18 17 16 37 36 H 0.96705 * 114.00521 * 179.97438 * 19 17 16 38 37 H 1.09003 * 109.49604 * 178.68429 * 20 15 14 39 38 H 1.08996 * 109.52593 * 58.59994 * 20 15 14 40 39 H 1.09003 * 109.58730 * 246.15764 * 21 12 10 41 40 H 1.09005 * 109.58254 * 6.43418 * 21 12 10 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 1.9728 -1.3051 -0.0006 5 7 1.0208 -2.4186 -0.0005 6 6 0.5874 -2.9249 -1.1795 7 6 -0.2986 -3.9526 -1.2211 8 6 -0.7728 -4.5165 -0.0369 9 6 -0.3317 -4.0006 1.1800 10 6 -0.8130 -4.5643 2.4504 11 8 -1.6407 -3.9624 3.1081 12 7 -0.3371 -5.7476 2.8858 13 6 -0.8818 -6.3730 4.0986 14 6 0.2670 -6.6881 5.0550 15 6 1.3155 -7.5333 4.3282 16 6 2.4520 -7.8763 5.2935 17 8 4.8497 -8.7577 4.8633 18 8 2.9808 -9.8322 3.6793 19 6 1.8750 -6.7454 3.1414 20 6 0.7406 -6.4338 2.1603 21 6 0.5904 -2.9221 1.1719 22 8 0.9918 -2.4532 2.2228 23 1 2.5994 -1.3631 0.8894 24 1 2.5994 -1.3625 -0.8906 25 1 0.9504 -2.5004 -2.1040 26 1 -0.6339 -4.3369 -2.1731 27 1 -1.4744 -5.3372 -0.0626 28 1 -1.5797 -5.6885 4.5809 29 1 -1.3969 -7.2965 3.8337 30 1 -0.1141 -7.2406 5.9138 31 1 0.7211 -5.7568 5.3933 32 1 0.8548 -8.4533 3.9685 33 1 2.9724 -6.9628 5.5812 34 1 2.0416 -8.3560 6.1821 35 1 5.3900 -9.4005 4.3839 36 1 3.6748 -10.3862 3.2965 37 1 2.6385 -7.3388 2.6382 38 1 2.3144 -5.8136 3.4973 39 1 0.3607 -7.3623 1.7340 40 1 1.1112 -5.7903 1.3623 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009850778.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 22:19:32 Heat of formation + Delta-G solvation = -73.914558 kcal Electronic energy + Delta-G solvation = -28580.314972 eV Core-core repulsion = 24209.431789 eV Total energy + Delta-G solvation = -4370.883183 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 310.144 amu Computer time = 2.34 seconds Orbital eigenvalues (eV) -41.16191 -40.06358 -37.97361 -37.07629 -36.44071 -34.43168 -33.82140 -32.41745 -31.85163 -31.67883 -31.22881 -29.89347 -28.42051 -27.45459 -24.95741 -23.87659 -23.17329 -22.43778 -21.23053 -19.74974 -18.51483 -17.55161 -17.17991 -16.59721 -16.32459 -15.63760 -15.45207 -15.28412 -15.10945 -14.75440 -14.63707 -14.31399 -14.20025 -13.95581 -13.74459 -13.65507 -13.56869 -13.38388 -12.96155 -12.81136 -12.73681 -12.31031 -12.02522 -11.87744 -11.77093 -11.55411 -11.32485 -11.25353 -11.10697 -10.13018 -9.95657 -9.88155 -9.77723 -9.43324 -8.91145 -8.82688 -7.89877 -7.79238 -7.75088 -7.15628 -5.22968 -1.60884 0.93786 2.22151 2.53071 2.85478 3.24016 3.28978 3.57231 3.75734 3.95341 4.02067 4.21302 4.43570 4.59231 4.68956 4.78648 4.85973 4.90496 4.95163 4.98749 5.11068 5.17859 5.34914 5.36294 5.38992 5.43429 5.47697 5.62735 5.77999 5.96942 6.09458 6.17021 6.20220 6.30558 6.36980 6.43366 6.83113 7.22182 7.54688 7.60059 7.77525 8.22185 8.52206 10.26800 10.61995 Molecular weight = 310.14amu Principal moments of inertia in cm(-1) A = 0.016343 B = 0.004048 C = 0.003808 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1712.898023 B = 6915.092983 C = 7351.219284 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.676 6.676 2 C 0.489 3.511 3 O -0.685 6.685 4 C 0.011 3.989 5 N -0.448 5.448 6 C 0.189 3.811 7 C -0.266 4.266 8 C 0.029 3.971 9 C -0.282 4.282 10 C 0.603 3.397 11 O -0.521 6.521 12 N -0.617 5.617 13 C 0.120 3.880 14 C -0.116 4.116 15 C -0.147 4.147 16 C 0.385 3.615 17 O -0.726 6.726 18 O -0.720 6.720 19 C -0.135 4.135 20 C 0.114 3.886 21 C 0.538 3.462 22 O -0.541 6.541 23 H 0.102 0.898 24 H 0.093 0.907 25 H 0.160 0.840 26 H 0.147 0.853 27 H 0.132 0.868 28 H 0.108 0.892 29 H 0.075 0.925 30 H 0.093 0.907 31 H 0.088 0.912 32 H 0.128 0.872 33 H 0.140 0.860 34 H 0.138 0.862 35 H 0.327 0.673 36 H 0.326 0.674 37 H 0.098 0.902 38 H 0.078 0.922 39 H 0.074 0.926 40 H 0.093 0.907 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.602 -22.293 4.031 22.711 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 -0.590 6.590 2 C 0.322 3.678 3 O -0.600 6.600 4 C -0.113 4.113 5 N -0.152 5.152 6 C 0.054 3.946 7 C -0.289 4.289 8 C 0.006 3.994 9 C -0.290 4.290 10 C 0.391 3.609 11 O -0.396 6.396 12 N -0.352 5.352 13 C -0.002 4.002 14 C -0.154 4.154 15 C -0.165 4.165 16 C 0.342 3.658 17 O -0.557 6.557 18 O -0.550 6.550 19 C -0.173 4.173 20 C -0.009 4.009 21 C 0.339 3.661 22 O -0.423 6.423 23 H 0.120 0.880 24 H 0.112 0.888 25 H 0.178 0.822 26 H 0.165 0.835 27 H 0.150 0.850 28 H 0.126 0.874 29 H 0.094 0.906 30 H 0.112 0.888 31 H 0.107 0.893 32 H 0.145 0.855 33 H 0.158 0.842 34 H 0.156 0.844 35 H 0.161 0.839 36 H 0.160 0.840 37 H 0.117 0.883 38 H 0.097 0.903 39 H 0.092 0.908 40 H 0.112 0.888 Dipole moment (debyes) X Y Z Total from point charges -2.947 -20.222 5.810 21.245 hybrid contribution 1.458 -1.434 -0.985 2.270 sum -1.489 -21.656 4.826 22.237 Atomic orbital electron populations 1.90707 1.17254 1.89748 1.61304 1.18240 0.86727 0.85661 0.77174 1.90705 1.73948 1.32601 1.62753 1.23750 0.93336 0.90031 1.04155 1.45279 1.35971 1.27709 1.06251 1.22158 0.91471 0.90839 0.90097 1.20331 1.06182 1.03295 0.99042 1.21592 0.92408 0.94649 0.90749 1.20488 1.10089 1.04334 0.94092 1.17584 0.80154 0.79005 0.84178 1.90793 1.33190 1.58780 1.56809 1.48080 1.38211 1.21671 1.27233 1.21388 0.94559 0.99049 0.85219 1.22020 0.94647 0.99677 0.99084 1.22503 0.93700 1.02015 0.98263 1.31951 0.72569 0.75897 0.85360 1.93437 1.36219 1.56938 1.69075 1.93426 1.30135 1.60238 1.71245 1.22093 0.98900 1.00660 0.95693 1.21660 0.86675 0.97814 0.94734 1.16483 0.82836 0.83557 0.83237 1.90886 1.59445 1.62391 1.29567 0.87965 0.88847 0.82217 0.83544 0.85024 0.87412 0.90642 0.88809 0.89339 0.85452 0.84166 0.84409 0.83892 0.83988 0.88325 0.90315 0.90771 0.88833 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 42. 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 -23.87 17.33 -20.23 -0.35 -24.22 16 2 C 0.49 15.73 8.12 36.01 0.29 16.02 16 3 O -0.68 -24.20 18.00 -20.23 -0.36 -24.56 16 4 C 0.01 0.26 5.88 -5.19 -0.03 0.23 16 5 N -0.45 -9.60 2.06 -120.63 -0.25 -9.85 16 6 C 0.19 3.06 10.25 -16.85 -0.17 2.89 16 7 C -0.27 -3.47 9.99 -40.01 -0.40 -3.87 16 8 C 0.03 0.41 9.50 -38.71 -0.37 0.04 16 9 C -0.28 -5.16 3.81 -104.51 -0.40 -5.56 16 10 C 0.60 10.50 6.69 -12.68 -0.08 10.42 16 11 O -0.52 -11.17 16.52 5.23 0.09 -11.09 16 12 N -0.62 -7.25 2.98 -174.42 -0.52 -7.77 16 13 C 0.12 0.96 6.41 -3.93 -0.03 0.94 16 14 C -0.12 -0.52 5.34 -26.83 -0.14 -0.66 16 15 C -0.15 -0.77 2.06 -90.57 -0.19 -0.96 16 16 C 0.39 1.79 8.77 37.16 0.33 2.12 16 17 O -0.73 -11.74 17.78 -57.73 -1.03 -12.76 16 18 O -0.72 -10.42 16.88 -57.73 -0.97 -11.40 16 19 C -0.14 -1.13 5.36 -26.61 -0.14 -1.28 16 20 C 0.11 1.09 6.24 -3.71 -0.02 1.07 16 21 C 0.54 12.28 7.43 -14.92 -0.11 12.17 16 22 O -0.54 -14.49 16.10 5.02 0.08 -14.41 16 23 H 0.10 2.47 7.38 -51.93 -0.38 2.09 16 24 H 0.09 1.81 8.00 -51.93 -0.42 1.40 16 25 H 0.16 2.06 8.02 -52.48 -0.42 1.64 16 26 H 0.15 1.33 8.06 -52.49 -0.42 0.90 16 27 H 0.13 1.36 8.06 -52.48 -0.42 0.94 16 28 H 0.11 1.06 6.99 -51.93 -0.36 0.70 16 29 H 0.08 0.44 8.14 -51.93 -0.42 0.01 16 30 H 0.09 0.09 8.14 -51.93 -0.42 -0.33 16 31 H 0.09 0.48 8.14 -51.93 -0.42 0.05 16 32 H 0.13 0.74 7.74 -51.93 -0.40 0.34 16 33 H 0.14 0.38 8.14 -51.93 -0.42 -0.04 16 34 H 0.14 0.02 8.14 -51.92 -0.42 -0.40 16 35 H 0.33 4.67 8.90 45.56 0.41 5.08 16 36 H 0.33 4.33 8.90 45.56 0.41 4.74 16 37 H 0.10 0.95 8.14 -51.93 -0.42 0.53 16 38 H 0.08 0.75 8.14 -51.93 -0.42 0.32 16 39 H 0.07 0.57 8.14 -51.93 -0.42 0.15 16 40 H 0.09 1.04 6.15 -51.93 -0.32 0.72 16 LS Contribution 346.87 15.07 5.23 5.23 Total: -1.00 -53.19 346.87 -5.28 -58.47 By element: Atomic # 1 Polarization: 24.54 SS G_CDS: -5.72 Total: 18.82 kcal Atomic # 6 Polarization: 35.01 SS G_CDS: -1.47 Total: 33.54 kcal Atomic # 7 Polarization: -16.85 SS G_CDS: -0.77 Total: -17.62 kcal Atomic # 8 Polarization: -95.89 SS G_CDS: -2.55 Total: -98.44 kcal Total LS contribution 5.23 Total: 5.23 kcal Total: -53.19 -5.28 -58.47 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. REAL300009850778.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 -15.446 kcal (2) G-P(sol) polarization free energy of solvation -53.190 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -68.636 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.279 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -58.469 kcal (6) G-S(sol) free energy of system = (1) + (5) -73.915 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.34 seconds