epyrifenacil_CONF21_water

Title:	epyrifenacil_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364223
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_CONF21_water
Cl	5.022463	-2.328134	0.664305
F	0.311971	-4.030447	0.182487
F	-5.046501	-0.367239	-2.339487
F	-5.550695	-1.462592	-0.567048
F	-4.980988	0.616172	-0.438633
O	3.832196	0.110793	-0.250906
O	-0.868516	-1.201999	1.615701
O	-0.465522	-1.915023	-2.834418
O	2.027976	1.385629	1.413677
O	-1.035041	3.110006	1.932245
O	-0.466788	1.717167	0.280748
N	-0.681792	-1.580932	-0.605683
N	-2.748452	-1.012896	0.357814
N	2.231791	3.339165	0.222074
C	0.708014	-1.796805	-0.401851
C	-3.279272	-0.944137	-0.906004
C	-1.402458	-1.252636	0.529090
C	-1.180449	-1.609956	-1.900119
C	-2.565176	-1.228500	-2.006314
C	1.590394	-0.744033	-0.559972
C	1.171832	-3.021543	0.034417
C	-3.481470	-0.711786	1.592626
C	2.919049	-0.891989	-0.206692
C	-4.729006	-0.534763	-1.062082
C	2.502530	-3.209428	0.342834
C	3.367969	-2.134833	0.235412
C	3.436962	1.406366	-0.464852
C	2.554074	2.080660	0.393655
C	3.984157	2.104070	-1.517290
C	3.652009	3.444307	-1.687610
C	1.008403	2.003893	2.166736
C	2.769462	4.012065	-0.795144
C	-0.231621	2.255242	1.335078
C	-2.285121	3.429004	1.284468
C	-2.979112	4.477174	2.113189
H	-2.991000	-1.177673	-2.995471
H	1.212670	0.195370	-0.937814
H	-3.118555	-1.360621	2.381761
H	-3.334603	0.325386	1.888778
H	-4.537653	-0.917803	1.486226
H	2.852739	-4.173790	0.685218
H	4.669347	1.607050	-2.191923
H	4.065687	4.022038	-2.501252
H	0.753312	1.296467	2.958403
H	1.347844	2.926420	2.639761
H	2.476121	5.049745	-0.890086
H	-2.891224	2.524404	1.202082
H	-2.084808	3.799073	0.277794
H	-2.384620	5.387417	2.190696
H	-3.922321	4.736525	1.633102
H	-3.203851	4.118338	3.117367

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	1.720077
F2	C21	1.333856
F3	C24	1.326888
F4	C24	1.334578
F5	C24	1.332980
O6	C23	1.356969
O6	C27	1.371310
O7	C17	1.211768
O8	C18	1.215360
O9	C28	1.341750
O9	C31	1.410276
O10	C34	1.443632
O10	C33	1.316326
O11	C33	1.206831
N12	C18	1.387467
N12	C17	1.383780
N12	C15	1.421165
N13	C17	1.377865
N13	C22	1.467223
N13	C16	1.372492
N14	C28	1.310397
N14	C32	1.332898
C15	C20	1.382724
C15	C21	1.380377
C16	C24	1.514489
C16	C19	1.342191
C18	C19	1.440227
C19	H36	1.078119
C20	C23	1.382759
C20	H37	1.080703
C21	C25	1.378832
C22	H38	1.084172
C22	H40	1.081336
C22	H39	1.088578
C23	C26	1.393430
C25	H41	1.081604
C25	C26	1.383936
C27	C28	1.403994
C27	C29	1.376168
C29	H42	1.082425
C29	C30	1.391246
C30	C32	1.377583
C30	H43	1.080239
C31	H45	1.090884
C31	C33	1.514097
C31	H44	1.091906
C32	H46	1.082517
C34	H48	1.091086
C34	H47	1.091993
C34	C35	1.505677
C35	H50	1.089674
C35	H49	1.089941
C35	H51	1.089791

Solvation input


CPCM Dielectric	-0.05095545Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2285.31272474	Eh
Nuclear Repulsion	4257.70305929	Eh
Electronic Energy	-6543.01578403	Eh
One Electron Energy	-11615.74369626	Eh
Two Electron Energy	5072.72791223	Eh
Potential Energy	-4563.05843030	Eh
Kinetic Energy	2277.74570556	Eh
Virial Ratio	2.00332215
Dispersion correction	-0.032100686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.94244	0.90003	-2.04242
y	34.76036	-32.44325	2.31711
z	12.51603	-11.59563	0.92040
μ [Debye]			8.19216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31272474	Eh
Final Single Point Energy	-2285.34482543
CPCM Dielectric	-0.05095545	Eh
Nuclear Repulsion	4257.70305929	Eh
Dispersion correction	-0.032100686	Eh

Report data

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