epyrifenacil_CONF34_octanol

Title:	epyrifenacil_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364250
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_CONF34_octanol
Cl	4.873495	-2.336010	-0.285443
F	0.049604	-3.760417	-0.388867
F	-5.556934	-0.038688	0.944894
F	-5.555295	-0.861914	-1.033491
F	-5.638159	-2.178382	0.652625
O	3.737327	0.144069	0.507271
O	-0.999364	-2.127846	2.346567
O	-0.792595	-0.503401	-1.872409
O	2.296895	1.519691	-1.418709
O	-0.000163	2.536734	-0.527695
O	-0.386296	3.654711	-2.429061
N	-0.900732	-1.299694	0.249259
N	-2.952437	-1.482700	1.378858
N	2.730332	3.516809	-0.375443
C	0.498561	-1.546521	0.219767
C	-3.585623	-1.104493	0.220370
C	-1.584300	-1.672609	1.391403
C	-1.478002	-0.819631	-0.923510
C	-2.917351	-0.772010	-0.893682
C	1.408376	-0.538186	0.481089
C	0.945589	-2.798935	-0.155497
C	-3.645850	-1.804916	2.629390
C	2.763303	-0.773370	0.309677
C	-5.098916	-1.047255	0.199453
C	2.288294	-3.067335	-0.298927
C	3.191102	-2.042533	-0.077579
C	3.492317	1.484193	0.596508
C	2.836367	2.211741	-0.409172
C	4.013687	2.178460	1.665354
C	3.893449	3.563903	1.700009
C	1.496593	2.216326	-2.346215
C	3.249914	4.186138	0.651418
C	0.268545	2.888383	-1.768874
C	-0.999891	3.274555	0.200372
C	-2.363327	2.635567	0.103949
H	-3.419317	-0.463846	-1.796906
H	1.041598	0.426161	0.806158
H	-3.920411	-2.857316	2.669687
H	-2.985507	-1.585485	3.460881
H	-4.525122	-1.185992	2.758663
H	2.622847	-4.052026	-0.596628
H	4.521786	1.639912	2.455432
H	4.293797	4.137161	2.523983
H	2.066252	2.976272	-2.885983
H	1.171237	1.470629	-3.073492
H	3.142472	5.263639	0.625115
H	-1.020173	4.309612	-0.141976
H	-0.646326	3.272143	1.230765
H	-2.362580	1.630767	0.524369
H	-3.072744	3.231113	0.680304
H	-2.724798	2.589454	-0.923135

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	1.720402
F2	C21	1.334803
F3	C24	1.335167
F4	C24	1.327699
F5	C24	1.332515
O6	C27	1.365257
O6	C23	1.352575
O7	C17	1.209020
O8	C18	1.212515
O9	C28	1.337583
O9	C31	1.409273
O10	C33	1.317720
O10	C34	1.440110
O11	C33	1.204957
N12	C18	1.392511
N12	C17	1.382325
N12	C15	1.421202
N13	C17	1.381312
N13	C16	1.373339
N13	C22	1.465768
N14	C28	1.309803
N14	C32	1.331319
C15	C20	1.383037
C15	C21	1.381737
C16	C24	1.514520
C16	C19	1.340986
C18	C19	1.440445
C19	H36	1.078308
C20	C23	1.385829
C20	H37	1.081740
C21	C25	1.376760
C22	H39	1.084242
C22	H40	1.083004
C22	H38	1.088372
C23	C26	1.394186
C25	C26	1.383574
C25	H41	1.081743
C27	C28	1.403919
C27	C29	1.377049
C29	H42	1.082784
C29	C30	1.391082
C30	C32	1.378716
C30	H43	1.080665
C31	C33	1.514294
C31	H44	1.092419
C31	H45	1.091262
C32	H46	1.083164
C34	C35	1.508828
C34	H48	1.089369
C34	H47	1.090393
C35	H49	1.089209
C35	H50	1.090932
C35	H51	1.089812

Solvation input


CPCM Dielectric	-0.04381922Eh
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	-2285.31685770	Eh
Nuclear Repulsion	4254.54943813	Eh
Electronic Energy	-6539.86629582	Eh
One Electron Energy	-11607.75075733	Eh
Two Electron Energy	5067.88446150	Eh
Potential Energy	-4563.09059833	Eh
Kinetic Energy	2277.77374063	Eh
Virial Ratio	2.00331162
Dispersion correction	-0.033480052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.53063	-4.86005	-1.32942
y	29.42031	-28.92945	0.49086
z	7.84800	-5.42735	2.42065
μ [Debye]			7.12965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.3168577	Eh
Final Single Point Energy	-2285.35033775
CPCM Dielectric	-0.04381922	Eh
Nuclear Repulsion	4254.54943813	Eh
Dispersion correction	-0.033480052	Eh

Report data

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