Wall clock time and date at job start Mon Jan 13 2020 20:52:33 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= 0 * 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 C 2 2 C 1.53002 * 1 3 3 C 1.52997 * 110.43584 * 2 1 4 4 O 1.44313 * 110.39328 * 122.36404 * 2 1 3 5 Xx 1.43478 * 104.66083 * 142.48253 * 4 2 1 6 5 C 1.56996 * 127.55558 * 140.38800 * 5 4 2 7 6 C 1.52997 * 109.47250 * 180.02562 * 6 5 4 8 7 C 1.55157 * 111.00433 * 287.19811 * 7 6 5 9 8 C 1.54329 * 102.94187 * 206.42167 * 8 7 6 10 9 N 1.47014 * 107.27169 * 22.19311 * 9 8 7 11 10 C 1.34774 * 125.64864 * 181.02311 * 10 9 8 12 11 O 1.21284 * 120.00031 * 180.02562 * 11 10 9 13 12 C 1.50692 * 120.00112 * 0.04062 * 11 10 9 14 13 C 1.53000 * 109.47392 * 180.02562 * 13 11 10 15 14 H 1.08993 * 109.47175 * 54.99827 * 14 13 11 16 15 N 1.46899 * 109.46968 * 294.99940 * 14 13 11 17 16 H 1.00898 * 109.47413 * 59.99954 * 16 14 13 18 17 H 1.00898 * 109.47596 * 179.97438 * 16 14 13 19 18 H 1.00900 * 109.47497 * 300.00095 * 16 14 13 20 19 C 1.50700 * 109.47537 * 175.00155 * 14 13 11 21 20 O 1.21925 * 119.99889 * 89.99353 * 20 14 13 22 21 O 1.21922 * 119.99972 * 270.00528 * 20 14 13 23 22 C 1.47422 * 108.70379 * 1.06063 * 10 9 8 24 23 O 1.43471 * 104.88896 * 320.65339 * 5 4 2 25 24 C 1.43966 * 104.84907 * 39.29318 * 24 5 4 26 25 C 1.52998 * 110.53070 * 217.70653 * 25 24 5 27 26 C 1.52997 * 110.31375 * 95.38822 * 25 24 5 28 27 H 1.09001 * 109.46873 * 299.08615 * 1 2 3 29 28 H 1.08997 * 109.47410 * 59.09227 * 1 2 3 30 29 H 1.09005 * 109.46949 * 179.08954 * 1 2 3 31 30 H 1.09012 * 109.47011 * 180.90449 * 3 2 1 32 31 H 1.08998 * 109.47939 * 300.91081 * 3 2 1 33 32 H 1.09002 * 109.47017 * 60.91697 * 3 2 1 34 33 H 1.09002 * 109.47250 * 300.00330 * 6 5 4 35 34 H 1.09001 * 109.47152 * 60.00394 * 6 5 4 36 35 H 1.09003 * 110.88878 * 51.11934 * 7 6 5 37 36 H 1.09000 * 110.71958 * 324.78627 * 8 7 6 38 37 H 1.09007 * 110.72179 * 88.05881 * 8 7 6 39 38 H 1.09003 * 109.88103 * 262.77286 * 9 8 7 40 39 H 1.09000 * 110.00690 * 141.68411 * 9 8 7 41 40 H 1.09006 * 109.47614 * 299.99954 * 13 11 10 42 41 H 1.09000 * 109.47534 * 60.00149 * 13 11 10 43 42 H 1.09003 * 110.36595 * 217.03747 * 23 10 9 44 43 H 1.08999 * 110.46498 * 94.75554 * 23 10 9 45 44 H 1.08996 * 109.47307 * 175.40628 * 26 25 24 46 45 H 1.08996 * 109.47021 * 295.40511 * 26 25 24 47 46 H 1.09003 * 109.47080 * 55.40222 * 26 25 24 48 47 H 1.08998 * 109.47145 * 304.72726 * 27 25 24 49 48 H 1.09003 * 109.46952 * 64.72223 * 27 25 24 50 49 H 1.08994 * 109.47061 * 184.72173 * 27 25 24 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0642 1.4337 0.0000 4 8 2.0329 -0.7241 1.1426 5 6 4.5599 -1.6304 1.3922 6 6 5.5071 -2.4238 0.4899 7 6 5.0723 -3.9103 0.3975 8 6 6.3966 -4.6391 0.0862 9 7 7.4911 -3.7669 0.5367 10 6 8.8069 -4.0359 0.4241 11 8 9.6257 -3.2400 0.8328 12 6 9.2608 -5.3255 -0.2099 13 6 10.7897 -5.3820 -0.2127 14 1 11.1603 -5.2430 0.8029 15 7 11.3175 -4.3175 -1.0764 16 1 11.0148 -3.4203 -0.7278 17 1 12.3258 -4.3544 -1.0780 18 1 10.9745 -4.4460 -2.0166 19 6 11.2420 -6.7219 -0.7334 20 8 11.4374 -6.8777 -1.9268 21 8 11.4124 -7.6501 0.0385 22 6 6.9109 -2.5498 1.1327 23 8 2.8275 -1.8602 -0.6609 24 6 2.0674 -0.7736 -1.2213 25 6 0.9089 -1.3085 -2.0655 26 6 2.9708 0.1261 -2.0669 27 1 -0.3633 0.4996 0.8981 28 1 -0.3634 0.5278 -0.8817 29 1 -0.3633 -1.0276 -0.0163 30 1 3.1541 1.4153 -0.0162 31 1 1.6965 1.9586 -0.8816 32 1 1.7230 1.9485 0.8981 33 1 5.0044 -0.6624 1.6232 34 1 4.3907 -2.1825 2.3167 35 1 5.5699 -1.9723 -0.5003 36 1 4.6586 -4.2508 1.3467 37 1 4.3546 -4.0528 -0.4105 38 1 6.4799 -4.8146 -0.9863 39 1 6.4347 -5.5881 0.6211 40 1 8.8675 -6.1682 0.3587 41 1 8.8932 -5.3756 -1.2348 42 1 7.5199 -1.6798 0.8871 43 1 6.8247 -2.6587 2.2138 44 1 0.2981 -0.4756 -2.4136 45 1 1.3050 -1.8520 -2.9232 46 1 0.2982 -1.9792 -1.4610 47 1 3.8125 0.4658 -1.4635 48 1 3.3418 -0.4349 -2.9247 49 1 2.4018 0.9881 -2.4150 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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=0 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 REAL300008423005.mol2 50 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 20:52:33 Heat of formation + Delta-G solvation = 3.162017 kcal Electronic energy + Delta-G solvation = -29760.457769 eV Core-core repulsion = 25460.471276 eV Total energy + Delta-G solvation = -4299.986493 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.215 amu Computer time = 5.65 seconds Orbital eigenvalues (eV) -42.41315 -40.88962 -39.31756 -39.24750 -37.89022 -34.82799 -34.63028 -33.94898 -32.57328 -31.75787 -31.32402 -29.99952 -29.65751 -28.19212 -26.49804 -26.02021 -24.59712 -23.06849 -22.09957 -21.18131 -21.06895 -19.82178 -19.15131 -18.72129 -18.62788 -18.03539 -17.88575 -16.81264 -16.69220 -16.54816 -16.29173 -15.65398 -15.47433 -15.41250 -15.31910 -15.23364 -14.87673 -14.60259 -14.43648 -14.29432 -13.99193 -13.85227 -13.81552 -13.56608 -13.34075 -13.25048 -13.12945 -13.02764 -12.92423 -12.73911 -12.41976 -12.31604 -12.24801 -11.94112 -11.79447 -11.77401 -10.49131 -10.05075 -9.99328 -9.81826 -9.73688 -9.61283 -9.15760 -5.55912 -2.36935 0.70347 0.87037 1.05807 2.38662 2.47372 2.56363 2.74278 2.82384 2.84198 2.99972 3.20813 3.28509 3.34819 3.46646 3.55893 3.60101 3.65015 3.70060 3.76104 3.84515 3.91457 3.93473 4.05055 4.07487 4.13562 4.17052 4.19506 4.25082 4.27926 4.30564 4.52261 4.56062 4.57643 4.62803 4.71280 4.74637 4.78197 4.80005 5.00631 5.01916 5.10317 5.19996 5.35967 5.56446 5.61464 5.85545 6.20615 6.39510 8.18583 8.41395 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.147 4.147 2 C 0.151 3.849 3 C -0.154 4.154 4 O -0.532 6.532 5 C 0.274 3.726 6 C -0.151 4.151 7 C -0.122 4.122 8 C 0.088 3.912 9 N -0.607 5.607 10 C 0.530 3.470 11 O -0.554 6.554 12 C -0.146 4.146 13 C -0.030 4.030 14 H 0.140 0.860 15 N -0.614 5.614 16 H 0.421 0.579 17 H 0.432 0.568 18 H 0.429 0.571 19 C 0.489 3.511 20 O -0.664 6.664 21 O -0.632 6.632 22 C 0.125 3.875 23 O -0.530 6.530 24 C 0.153 3.847 25 C -0.146 4.146 26 C -0.154 4.154 27 H 0.067 0.933 28 H 0.062 0.938 29 H 0.068 0.932 30 H 0.061 0.939 31 H 0.062 0.938 32 H 0.066 0.934 33 H 0.125 0.875 34 H 0.127 0.873 35 H 0.127 0.873 36 H 0.088 0.912 37 H 0.109 0.891 38 H 0.083 0.917 39 H 0.086 0.914 40 H 0.139 0.861 41 H 0.118 0.882 42 H 0.099 0.901 43 H 0.084 0.916 44 H 0.062 0.938 45 H 0.066 0.934 46 H 0.068 0.932 47 H 0.060 0.940 48 H 0.065 0.935 49 H 0.062 0.938 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.595 11.965 -0.529 11.991 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 C -0.204 4.204 2 C 0.090 3.910 3 C -0.211 4.211 4 O -0.468 6.468 5 C 0.233 3.767 6 C -0.170 4.170 7 C -0.160 4.160 8 C -0.034 4.034 9 N -0.339 5.339 10 C 0.320 3.680 11 O -0.433 6.433 12 C -0.186 4.186 13 C -0.138 4.138 14 H 0.158 0.842 15 N -0.015 5.015 16 H 0.251 0.749 17 H 0.259 0.741 18 H 0.257 0.743 19 C 0.317 3.683 20 O -0.579 6.579 21 O -0.541 6.541 22 C 0.002 3.998 23 O -0.466 6.466 24 C 0.092 3.908 25 C -0.203 4.203 26 C -0.211 4.211 27 H 0.085 0.915 28 H 0.081 0.919 29 H 0.087 0.913 30 H 0.080 0.920 31 H 0.081 0.919 32 H 0.085 0.915 33 H 0.143 0.857 34 H 0.145 0.855 35 H 0.145 0.855 36 H 0.106 0.894 37 H 0.128 0.872 38 H 0.101 0.899 39 H 0.104 0.896 40 H 0.156 0.844 41 H 0.136 0.864 42 H 0.118 0.882 43 H 0.102 0.898 44 H 0.081 0.919 45 H 0.085 0.915 46 H 0.087 0.913 47 H 0.079 0.921 48 H 0.083 0.917 49 H 0.081 0.919 Dipole moment (debyes) X Y Z Total from point charges 0.252 11.281 0.150 11.285 hybrid contribution -0.724 0.860 -0.335 1.173 sum -0.472 12.141 -0.186 12.152 Atomic orbital electron populations 1.22440 0.93019 1.03032 1.01915 1.23293 0.91860 0.88763 0.87070 1.22531 1.01752 0.94690 1.02138 1.94988 1.71095 1.58165 1.22531 1.31859 0.57722 1.01528 0.85575 1.23306 0.91667 0.98548 1.03474 1.22813 0.96390 0.91221 1.05531 1.22404 0.85388 0.94407 1.01245 1.48386 1.05461 1.20415 1.59683 1.20568 0.80695 0.88247 0.78492 1.90665 1.51665 1.50219 1.50799 1.21971 0.94001 0.97511 1.05124 1.25080 0.95674 0.94346 0.98690 0.84225 1.42357 1.20635 1.18519 1.20032 0.74865 0.74090 0.74254 1.17996 0.79191 0.84015 0.87061 1.90891 1.62636 1.84701 1.19628 1.90924 1.60021 1.40767 1.62429 1.22156 0.89859 0.89519 0.98248 1.94905 1.70645 1.39377 1.41699 1.23188 0.92378 0.90311 0.84891 1.22439 0.97830 1.01236 0.98824 1.22537 0.99688 0.99778 0.99121 0.91458 0.91901 0.91302 0.92039 0.91876 0.91478 0.85705 0.85498 0.85489 0.89389 0.87235 0.89860 0.89611 0.84365 0.86400 0.88237 0.89784 0.91905 0.91539 0.91323 0.92138 0.91663 0.91893 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 48. 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 C -0.15 -0.28 7.79 37.16 0.29 0.01 16 2 C 0.15 0.42 1.57 -89.98 -0.14 0.28 16 3 C -0.15 -0.05 7.79 37.16 0.29 0.24 16 4 O -0.53 -2.97 14.24 -59.50 -0.85 -3.82 16 5 C 0.27 -1.78 9.89 37.16 0.37 -1.42 16 6 C -0.15 1.10 2.94 -88.47 -0.26 0.84 16 7 C -0.12 0.74 6.41 -24.89 -0.16 0.58 16 8 C 0.09 -0.59 6.49 -3.07 -0.02 -0.61 16 9 N -0.61 3.89 3.33 -170.53 -0.57 3.32 16 10 C 0.53 -2.95 7.61 -10.99 -0.08 -3.03 16 11 O -0.55 2.30 14.37 5.55 0.08 2.38 16 12 C -0.15 0.76 4.50 -27.89 -0.13 0.64 16 13 C -0.03 0.11 2.73 -68.86 -0.19 -0.08 16 14 H 0.14 -0.50 7.95 -51.93 -0.41 -0.92 16 15 N -0.61 6.68 4.00 -5.66 -0.02 6.66 16 16 H 0.42 -5.38 6.65 -39.29 -0.26 -5.64 16 17 H 0.43 -5.43 8.96 -39.29 -0.35 -5.78 16 18 H 0.43 -5.12 8.42 -39.29 -0.33 -5.45 16 19 C 0.49 3.07 7.18 36.01 0.26 3.33 16 20 O -0.66 -6.15 17.22 -20.23 -0.35 -6.50 16 21 O -0.63 -8.18 18.00 -20.23 -0.36 -8.54 16 22 C 0.12 -0.97 6.38 -2.53 -0.02 -0.98 16 23 O -0.53 -1.96 13.49 -59.50 -0.80 -2.76 16 24 C 0.15 0.34 1.56 -89.98 -0.14 0.19 16 25 C -0.15 -0.20 7.78 37.16 0.29 0.09 16 26 C -0.15 0.05 7.77 37.16 0.29 0.34 16 27 H 0.07 0.13 8.14 -51.93 -0.42 -0.29 16 28 H 0.06 -0.01 7.00 -51.93 -0.36 -0.37 16 29 H 0.07 0.20 6.61 -51.93 -0.34 -0.15 16 30 H 0.06 -0.03 6.61 -51.92 -0.34 -0.37 16 31 H 0.06 -0.07 7.00 -51.93 -0.36 -0.43 16 32 H 0.07 0.04 8.14 -51.93 -0.42 -0.38 16 33 H 0.13 -1.19 8.14 -51.93 -0.42 -1.61 16 34 H 0.13 -1.10 7.97 -51.93 -0.41 -1.51 16 35 H 0.13 -0.80 8.14 -51.93 -0.42 -1.22 16 36 H 0.09 -0.56 7.92 -51.93 -0.41 -0.97 16 37 H 0.11 -0.41 7.99 -51.93 -0.41 -0.83 16 38 H 0.08 -0.60 8.14 -51.93 -0.42 -1.02 16 39 H 0.09 -0.58 8.14 -51.93 -0.42 -1.00 16 40 H 0.14 -0.52 8.14 -51.93 -0.42 -0.95 16 41 H 0.12 -0.81 8.14 -51.93 -0.42 -1.23 16 42 H 0.10 -0.80 8.04 -51.93 -0.42 -1.21 16 43 H 0.08 -0.71 8.03 -51.93 -0.42 -1.13 16 44 H 0.06 -0.02 6.90 -51.93 -0.36 -0.38 16 45 H 0.07 0.07 8.14 -51.93 -0.42 -0.35 16 46 H 0.07 0.17 6.72 -51.93 -0.35 -0.18 16 47 H 0.06 -0.06 6.72 -51.93 -0.35 -0.41 16 48 H 0.06 -0.03 8.14 -51.93 -0.42 -0.45 16 49 H 0.06 -0.09 6.90 -51.93 -0.36 -0.44 16 LS Contribution 380.84 15.07 5.74 5.74 Total: 0.00 -30.79 380.84 -6.97 -37.76 By element: Atomic # 1 Polarization: -24.18 SS G_CDS: -10.49 Total: -34.67 kcal Atomic # 6 Polarization: -0.23 SS G_CDS: 0.65 Total: 0.42 kcal Atomic # 7 Polarization: 10.57 SS G_CDS: -0.59 Total: 9.98 kcal Atomic # 8 Polarization: -16.95 SS G_CDS: -2.28 Total: -19.23 kcal Total LS contribution 5.74 Total: 5.74 kcal Total: -30.79 -6.97 -37.76 kcal The number of atoms in the molecule is 49 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. REAL300008423005.mol2 50 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 40.922 kcal (2) G-P(sol) polarization free energy of solvation -30.788 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 10.134 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.972 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -37.760 kcal (6) G-S(sol) free energy of system = (1) + (5) 3.162 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.65 seconds