Wall clock time and date at job start Mon Jan 13 2020 22:26:24 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 1.21921 * 1 3 3 O 1.21924 * 119.99745 * 2 1 4 4 C 1.50706 * 120.00202 * 180.02562 * 2 1 3 5 5 C 1.50701 * 110.90994 * 0.69902 * 4 2 1 6 6 O 1.21282 * 120.00010 * 236.03170 * 5 4 2 7 7 N 1.34778 * 119.99896 * 56.04179 * 5 4 2 8 8 C 1.46888 * 120.47418 * 179.97438 * 7 5 4 9 9 C 1.53326 * 108.76759 * 124.53331 * 8 7 5 10 10 C 1.52750 * 109.10028 * 52.53921 * 9 8 7 11 11 C 1.53414 * 113.48221 * 73.23355 * 10 9 8 12 12 C 1.53840 * 86.97186 * 89.37753 * 11 10 9 13 13 C 1.53005 * 113.60750 * 139.72512 * 12 11 10 14 Xx 1.56998 * 109.47175 * 174.99916 * 13 12 11 15 14 O 1.41999 * 119.99932 * 359.97438 * 14 13 12 16 15 O 1.42000 * 120.00133 * 179.97438 * 14 13 12 17 16 C 1.53390 * 113.52752 * 171.07321 * 10 9 8 18 17 C 1.52763 * 113.00387 * 302.21517 * 10 9 8 19 18 C 1.46879 * 120.47682 * 0.02562 * 7 5 4 20 19 C 1.54626 * 111.06911 * 124.69097 * 4 2 1 21 20 C 1.51109 * 104.72409 * 142.68153 * 20 4 2 22 21 C 1.30527 * 111.10299 * 343.56200 * 21 20 4 23 22 C 1.51108 * 111.10573 * 0.02562 * 22 21 20 24 23 H 1.09002 * 109.58999 * 4.74935 * 8 7 5 25 24 H 1.08999 * 109.58982 * 244.31968 * 8 7 5 26 25 H 1.09002 * 109.53377 * 292.64907 * 9 8 7 27 26 H 1.09000 * 109.53347 * 172.42671 * 9 8 7 28 27 H 1.09001 * 113.63323 * 334.85784 * 11 10 9 29 28 H 1.09005 * 113.71635 * 203.90786 * 11 10 9 30 29 H 1.09006 * 113.60447 * 270.50974 * 12 11 10 31 30 H 1.08992 * 109.47222 * 54.99842 * 13 12 11 32 31 H 1.08997 * 109.46633 * 294.99773 * 13 12 11 33 32 H 0.96700 * 114.00257 * 0.02562 * 15 14 13 34 33 H 0.96690 * 114.00247 * 180.02562 * 16 14 13 35 34 H 1.09007 * 113.63242 * 156.14850 * 17 10 9 36 35 H 1.08997 * 113.63601 * 25.19403 * 17 10 9 37 36 H 1.08998 * 109.53358 * 177.66471 * 18 10 9 38 37 H 1.08992 * 109.53179 * 297.89105 * 18 10 9 39 38 H 1.09002 * 109.58897 * 355.25540 * 19 7 5 40 39 H 1.09006 * 109.58619 * 115.67657 * 19 7 5 41 40 H 1.08998 * 110.38898 * 261.49174 * 20 4 2 42 41 H 1.08999 * 110.39126 * 23.87153 * 20 4 2 43 42 H 1.07999 * 124.44574 * 163.58431 * 21 20 4 44 43 H 1.07994 * 124.44804 * 179.97438 * 22 21 20 45 44 H 1.08997 * 110.38492 * 257.62600 * 23 22 21 46 45 H 1.08998 * 110.48508 * 135.29452 * 23 22 21 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 6 1.0227 -2.4748 -0.0183 6 8 1.0867 -3.3212 0.8480 7 7 0.1020 -2.5803 -0.9969 8 6 -0.8288 -3.7163 -1.0246 9 6 -2.2640 -3.1774 -1.0540 10 6 -2.3975 -2.1732 -2.1972 11 6 -2.4183 -2.8263 -3.5852 12 6 -3.9455 -2.9223 -3.4274 13 6 -4.7154 -2.6036 -4.7107 14 8 -6.7086 -3.3084 -3.2138 15 8 -7.1726 -2.6254 -5.5305 16 6 -3.8430 -1.7316 -2.4586 17 6 -1.4146 -1.0090 -2.0870 18 6 0.0158 -1.5618 -2.0516 19 6 2.9619 -1.3753 -1.1870 20 6 4.1749 -2.0871 -0.6342 21 6 4.1607 -2.0953 0.6710 22 6 2.9356 -1.3910 1.2063 23 1 -0.6861 -4.3275 -0.1334 24 1 -0.6458 -4.3171 -1.9154 25 1 -2.4876 -2.6845 -0.1078 26 1 -2.9597 -4.0019 -1.2100 27 1 -1.9208 -3.7955 -3.6196 28 1 -2.1030 -2.1598 -4.3881 29 1 -4.2781 -3.8455 -2.9528 30 1 -4.3607 -3.2464 -5.5163 31 1 -4.5546 -1.5600 -4.9810 32 1 -6.0064 -3.4347 -2.5611 33 1 -8.0921 -2.8063 -5.2924 34 1 -3.9216 -0.7613 -2.9490 35 1 -4.4915 -1.8204 -1.5870 36 1 -1.5299 -0.3519 -2.9490 37 1 -1.6125 -0.4503 -1.1724 38 1 0.7150 -0.7535 -1.8372 39 1 0.2582 -2.0115 -3.0146 40 1 2.5291 -1.9454 -2.0090 41 1 3.2289 -0.3720 -1.5188 42 1 4.9517 -2.5303 -1.2395 43 1 4.9238 -2.5469 1.2874 44 1 3.1946 -0.3919 1.5564 45 1 2.4844 -1.9699 2.0121 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300009850798.mol2 46 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 22:26:24 Heat of formation + Delta-G solvation = -29.081932 kcal Electronic energy + Delta-G solvation = -29811.544844 eV Core-core repulsion = 25643.864755 eV Total energy + Delta-G solvation = -4167.680089 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.181 amu Computer time = 2.18 seconds Orbital eigenvalues (eV) -41.05923 -39.88147 -37.38184 -36.40153 -35.41375 -32.55750 -32.05042 -31.60048 -31.31114 -30.90733 -28.95203 -27.70798 -27.45439 -26.30828 -23.70611 -23.41872 -21.61365 -20.82669 -19.71632 -18.58324 -18.23505 -17.38862 -16.08992 -16.02001 -15.76315 -15.25700 -14.84850 -14.74644 -14.47057 -14.38874 -13.99752 -13.94159 -13.70830 -13.25395 -13.19079 -12.87350 -12.74244 -12.61880 -12.17871 -12.08542 -11.90679 -11.83273 -11.63569 -11.51832 -11.44331 -11.38983 -10.84378 -10.60787 -10.48556 -10.31019 -10.16185 -10.10113 -9.95706 -9.84054 -9.08785 -8.67095 -8.32566 -8.04440 -7.79917 -7.64292 -7.27813 -5.34035 -1.36137 2.78747 3.39947 3.57572 3.64361 3.68239 3.91095 4.07679 4.29638 4.45570 4.54272 4.86471 4.97084 5.15400 5.20410 5.26627 5.28760 5.30107 5.43509 5.45974 5.57282 5.65379 5.68995 5.72727 5.78672 5.90816 5.92723 5.95442 6.04892 6.10216 6.12601 6.24512 6.37682 6.44779 6.47951 6.51860 6.57241 6.67518 6.88960 7.00932 7.07233 7.20701 7.45447 7.48407 7.79931 8.05891 8.94781 10.28259 10.69084 Molecular weight = 309.18amu Principal moments of inertia in cm(-1) A = 0.027034 B = 0.003792 C = 0.003666 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1035.495840 B = 7381.922886 C = 7635.258771 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.675 6.675 2 C 0.514 3.486 3 O -0.680 6.680 4 C -0.158 4.158 5 C 0.562 3.438 6 O -0.565 6.565 7 N -0.595 5.595 8 C 0.115 3.885 9 C -0.110 4.110 10 C -0.068 4.068 11 C -0.105 4.105 12 C -0.177 4.177 13 C 0.324 3.676 14 O -0.703 6.703 15 O -0.657 6.657 16 C -0.126 4.126 17 C -0.116 4.116 18 C 0.124 3.876 19 C -0.071 4.071 20 C -0.183 4.183 21 C -0.150 4.150 22 C -0.071 4.071 23 H 0.089 0.911 24 H 0.057 0.943 25 H 0.079 0.921 26 H 0.070 0.930 27 H 0.091 0.909 28 H 0.094 0.906 29 H 0.136 0.864 30 H 0.134 0.866 31 H 0.135 0.865 32 H 0.306 0.694 33 H 0.341 0.659 34 H 0.094 0.906 35 H 0.086 0.914 36 H 0.061 0.939 37 H 0.113 0.887 38 H 0.102 0.898 39 H 0.040 0.960 40 H 0.059 0.941 41 H 0.089 0.911 42 H 0.118 0.882 43 H 0.118 0.882 44 H 0.084 0.916 45 H 0.076 0.924 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.313 -7.508 -9.231 11.903 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 0.348 3.652 3 O -0.595 6.595 4 C -0.163 4.163 5 C 0.352 3.648 6 O -0.445 6.445 7 N -0.327 5.327 8 C -0.009 4.009 9 C -0.148 4.148 10 C -0.068 4.068 11 C -0.143 4.143 12 C -0.195 4.195 13 C 0.278 3.722 14 O -0.527 6.527 15 O -0.489 6.489 16 C -0.163 4.163 17 C -0.154 4.154 18 C 0.001 3.999 19 C -0.108 4.108 20 C -0.201 4.201 21 C -0.168 4.168 22 C -0.108 4.108 23 H 0.107 0.893 24 H 0.075 0.925 25 H 0.098 0.902 26 H 0.088 0.912 27 H 0.109 0.891 28 H 0.113 0.887 29 H 0.154 0.846 30 H 0.152 0.848 31 H 0.153 0.847 32 H 0.138 0.862 33 H 0.176 0.824 34 H 0.112 0.888 35 H 0.104 0.896 36 H 0.079 0.921 37 H 0.131 0.869 38 H 0.120 0.880 39 H 0.059 0.941 40 H 0.078 0.922 41 H 0.107 0.893 42 H 0.136 0.864 43 H 0.136 0.864 44 H 0.103 0.897 45 H 0.094 0.906 Dipole moment (debyes) X Y Z Total from point charges 0.270 -7.348 -9.462 11.983 hybrid contribution -0.455 -0.627 0.453 0.897 sum -0.185 -7.975 -9.009 12.033 Atomic orbital electron populations 1.90594 1.16859 1.89878 1.61696 1.17565 0.86139 0.84773 0.76723 1.90677 1.73916 1.32811 1.62084 1.23172 0.96376 0.99568 0.97231 1.20184 0.79935 0.85251 0.79415 1.90530 1.72874 1.43175 1.37884 1.47631 1.33583 1.23987 1.27474 1.21419 0.88182 0.89008 1.02246 1.21706 0.96845 0.97672 0.98559 1.21511 0.95465 0.96918 0.92951 1.23369 0.87837 1.03282 0.99786 1.24218 0.94242 1.04352 0.96718 1.32126 0.38412 1.03694 0.98015 1.94046 1.30693 1.92735 1.35219 1.93341 1.25148 1.92874 1.37526 1.23271 0.97271 0.96238 0.99489 1.21943 0.93129 0.95459 1.04823 1.21715 0.98834 0.91425 0.87877 1.21238 0.92572 1.00735 0.96279 1.23196 0.99352 1.01263 0.96292 1.23284 0.98618 0.98725 0.96199 1.21116 0.92082 1.00406 0.97228 0.89293 0.92516 0.90238 0.91169 0.89052 0.88710 0.84647 0.84839 0.84682 0.86207 0.82394 0.88785 0.89573 0.92080 0.86862 0.87969 0.94147 0.92199 0.89306 0.86443 0.86420 0.89732 0.90576 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 31. 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 -0.67 -19.55 12.45 -20.23 -0.25 -19.80 16 2 C 0.51 14.50 5.06 36.01 0.18 14.69 16 3 O -0.68 -21.44 17.04 -20.23 -0.34 -21.79 16 4 C -0.16 -3.70 0.51 -155.10 -0.08 -3.78 16 5 C 0.56 12.69 6.08 -10.98 -0.07 12.62 16 6 O -0.57 -13.73 14.92 5.56 0.08 -13.65 16 7 N -0.59 -11.00 2.75 -172.63 -0.47 -11.48 16 8 C 0.11 1.66 6.29 -3.66 -0.02 1.64 16 9 C -0.11 -1.33 5.20 -26.69 -0.14 -1.47 16 10 C -0.07 -0.72 0.75 -154.34 -0.12 -0.83 16 11 C -0.11 -0.65 6.41 -26.08 -0.17 -0.81 16 12 C -0.18 -1.06 2.50 -89.74 -0.22 -1.29 16 13 C 0.32 1.83 9.53 37.16 0.35 2.18 16 14 O -0.70 -12.48 17.75 -57.73 -1.02 -13.50 16 15 O -0.66 -11.43 17.78 -57.73 -1.03 -12.46 16 16 C -0.13 -1.09 6.63 -26.09 -0.17 -1.26 16 17 C -0.12 -1.73 4.90 -26.65 -0.13 -1.86 16 18 C 0.12 2.11 4.05 -3.63 -0.01 2.09 16 19 C -0.07 -1.41 4.90 -26.83 -0.13 -1.54 16 20 C -0.18 -3.25 10.78 -35.69 -0.38 -3.63 16 21 C -0.15 -2.79 10.78 -35.69 -0.38 -3.18 16 22 C -0.07 -1.58 5.69 -26.83 -0.15 -1.74 16 23 H 0.09 1.45 6.98 -51.93 -0.36 1.08 16 24 H 0.06 0.66 7.41 -51.93 -0.38 0.28 16 25 H 0.08 1.19 8.14 -51.93 -0.42 0.77 16 26 H 0.07 0.64 7.31 -51.93 -0.38 0.26 16 27 H 0.09 0.51 7.32 -51.93 -0.38 0.13 16 28 H 0.09 0.42 8.04 -51.93 -0.42 0.00 16 29 H 0.14 0.84 6.35 -51.93 -0.33 0.51 16 30 H 0.13 0.28 8.14 -51.93 -0.42 -0.14 16 31 H 0.14 0.42 7.84 -51.93 -0.41 0.01 16 32 H 0.31 4.20 6.29 45.56 0.29 4.49 16 33 H 0.34 5.59 9.20 45.56 0.42 6.01 16 34 H 0.09 0.74 7.85 -51.92 -0.41 0.34 16 35 H 0.09 0.85 8.09 -51.93 -0.42 0.43 16 36 H 0.06 0.77 8.12 -51.93 -0.42 0.35 16 37 H 0.11 2.27 5.92 -51.93 -0.31 1.97 16 38 H 0.10 2.15 3.61 -51.93 -0.19 1.96 16 39 H 0.04 0.55 8.05 -51.93 -0.42 0.13 16 40 H 0.06 1.07 6.76 -51.93 -0.35 0.72 16 41 H 0.09 1.88 7.53 -51.93 -0.39 1.49 16 42 H 0.12 1.70 8.06 -52.49 -0.42 1.27 16 43 H 0.12 1.83 8.06 -52.49 -0.42 1.41 16 44 H 0.08 1.99 7.57 -51.93 -0.39 1.59 16 45 H 0.08 1.74 7.01 -51.93 -0.36 1.37 16 LS Contribution 342.40 15.07 5.16 5.16 Total: -1.00 -42.43 342.40 -6.84 -49.27 By element: Atomic # 1 Polarization: 33.72 SS G_CDS: -7.31 Total: 26.42 kcal Atomic # 6 Polarization: 13.48 SS G_CDS: -1.65 Total: 11.83 kcal Atomic # 7 Polarization: -11.00 SS G_CDS: -0.47 Total: -11.48 kcal Atomic # 8 Polarization: -78.63 SS G_CDS: -2.56 Total: -81.20 kcal Total LS contribution 5.16 Total: 5.16 kcal Total: -42.43 -6.84 -49.27 kcal The number of atoms in the molecule is 45 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. REAL300009850798.mol2 46 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 20.184 kcal (2) G-P(sol) polarization free energy of solvation -42.427 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -22.242 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.840 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.266 kcal (6) G-S(sol) free energy of system = (1) + (5) -29.082 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.18 seconds