epyrifenacil_CONF29_octanol

Title:	epyrifenacil_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364255
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H16ClF4N3O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
epyrifenacil_CONF29_octanol
Cl	4.886272	-2.227886	-0.410115
F	0.085535	-3.644860	-0.959348
F	-5.628001	-2.104662	0.720251
F	-5.518332	0.014759	1.119139
F	-5.608367	-0.698705	-0.897749
O	3.667732	0.108370	0.704808
O	-0.933346	-2.139141	2.247276
O	-0.895759	-0.626457	-2.017204
O	2.387699	1.502787	-1.292484
O	-0.119641	2.174487	-0.707616
O	-0.323032	3.483808	-2.512945
N	-0.919096	-1.352056	0.130876
N	-2.911903	-1.445053	1.369768
N	2.503908	3.451634	-0.087633
C	0.482185	-1.576434	0.061774
C	-3.588797	-1.038749	0.246454
C	-1.552146	-1.681528	1.315031
C	-1.539103	-0.874591	-1.019890
C	-2.968769	-0.739105	-0.904671
C	1.370718	-0.617186	0.509561
C	0.958693	-2.738603	-0.513959
C	-3.558351	-1.746026	2.650087
C	2.732389	-0.802005	0.340915
C	-5.100294	-0.953777	0.301409
C	2.310607	-2.967038	-0.648697
C	3.193646	-1.988106	-0.224892
C	3.344064	1.428857	0.843186
C	2.738906	2.167665	-0.186737
C	3.695767	2.090548	1.997173
C	3.451772	3.457661	2.095511
C	1.657169	2.197117	-2.277150
C	2.853364	4.091103	1.027658
C	0.302120	2.707125	-1.836187
C	-1.377446	2.614024	-0.163586
C	-1.239449	3.918763	0.586987
H	-3.505207	-0.414763	-1.782102
H	0.984721	0.281112	0.973471
H	-2.841851	-1.589876	3.448115
H	-4.385116	-1.071415	2.836551
H	-3.901795	-2.778118	2.687304
H	2.668800	-3.884589	-1.096181
H	4.165287	1.545732	2.806589
H	3.719071	4.008043	2.986273
H	2.220486	3.037177	-2.688288
H	1.497812	1.478354	-3.083110
H	2.642662	5.153148	1.057123
H	-1.674409	1.814660	0.513675
H	-2.126963	2.680861	-0.953223
H	-0.958156	4.745347	-0.064661
H	-2.199784	4.167601	1.040273
H	-0.504728	3.841645	1.389008

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C26	1.719530
F2	C21	1.334945
F3	C24	1.333581
F4	C24	1.334728
F5	C24	1.327094
O6	C23	1.355016
O6	C27	1.366600
O7	C17	1.208885
O8	C18	1.212476
O9	C28	1.337193
O9	C31	1.409019
O10	C33	1.317292
O10	C34	1.439179
O11	C33	1.205012
N12	C17	1.382580
N12	C18	1.391634
N12	C15	1.420813
N13	C22	1.465502
N13	C17	1.381251
N13	C16	1.372990
N14	C32	1.332259
N14	C28	1.309054
C15	C20	1.382086
C15	C21	1.381725
C16	C19	1.341384
C16	C24	1.514881
C18	C19	1.440686
C19	H36	1.078355
C20	C23	1.384466
C20	H37	1.082195
C21	C25	1.377682
C22	H38	1.083791
C22	H39	1.083240
C22	H40	1.088372
C23	C26	1.392742
C25	H41	1.081871
C25	C26	1.384802
C27	C28	1.404562
C27	C29	1.375942
C29	H42	1.082787
C29	C30	1.392193
C30	C32	1.378278
C30	H43	1.080660
C31	H45	1.091598
C31	C33	1.513511
C31	H44	1.091816
C32	H46	1.083145
C34	H48	1.090766
C34	H47	1.088968
C34	C35	1.511538
C35	H49	1.089501
C35	H51	1.090413
C35	H50	1.090702

Solvation input


CPCM Dielectric	-0.04534734Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2285.31947492	Eh
Nuclear Repulsion	4271.31142185	Eh
Electronic Energy	-6556.63089677	Eh
One Electron Energy	-11641.07228274	Eh
Two Electron Energy	5084.44138597	Eh
Potential Energy	-4563.09463770	Eh
Kinetic Energy	2277.77516277	Eh
Virial Ratio	2.00331214
Dispersion correction	-0.033772254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.14378	-6.61642	-1.47264
y	30.87218	-30.44084	0.43134
z	9.80922	-7.23314	2.57608
μ [Debye]			7.62153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31947492	Eh
Final Single Point Energy	-2285.35324718
CPCM Dielectric	-0.04534734	Eh
Nuclear Repulsion	4271.31142185	Eh
Dispersion correction	-0.033772254	Eh

Report data

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