epyrifenacil_CONF27_water

Title:	epyrifenacil_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364220
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_CONF27_water
Cl	4.861233	-2.211079	-0.352439
F	0.053797	-3.607932	-0.890629
F	-5.638709	-1.976940	0.774898
F	-5.520600	0.143554	1.164611
F	-5.611774	-0.577536	-0.848837
O	3.654094	0.147677	0.734081
O	-0.963057	-2.091574	2.288943
O	-0.896514	-0.541719	-1.961980
O	2.433377	1.490822	-1.325606
O	-0.059278	2.240241	-0.827070
O	-0.268049	3.354749	-2.753200
N	-0.937792	-1.300087	0.173585
N	-2.927288	-1.354447	1.417768
N	2.534323	3.479362	-0.172889
C	0.461405	-1.532303	0.108615
C	-3.596939	-0.925838	0.299290
C	-1.575516	-1.615984	1.357799
C	-1.547875	-0.789782	-0.965719
C	-2.971970	-0.628009	-0.849983
C	1.353240	-0.571030	0.546727
C	0.931822	-2.703002	-0.453836
C	-3.561559	-1.618120	2.714859
C	2.713553	-0.765978	0.380758
C	-5.107174	-0.829754	0.352248
C	2.282769	-2.940512	-0.584651
C	3.169227	-1.960900	-0.170616
C	3.328687	1.475214	0.835599
C	2.757686	2.190282	-0.229143
C	3.647617	2.159884	1.985105
C	3.406458	3.529481	2.043863
C	1.739479	2.146276	-2.363551
C	2.850705	4.140320	0.941209
C	0.362011	2.652757	-1.998005
C	-1.309994	2.741765	-0.318849
C	-1.351979	2.441162	1.156181
H	-3.504531	-0.290638	-1.724578
H	0.971590	0.333867	1.002923
H	-2.868814	-1.348566	3.504331
H	-4.438987	-1.000860	2.852802
H	-3.826013	-2.667922	2.816944
H	2.637370	-3.864264	-1.021777
H	4.087435	1.633175	2.822217
H	3.644182	4.099371	2.930275
H	2.310263	2.979963	-2.777295
H	1.624463	1.402358	-3.153828
H	2.651766	5.204482	0.939345
H	-2.131147	2.259917	-0.852258
H	-1.372389	3.816387	-0.495342
H	-0.544116	2.947843	1.685703
H	-2.296626	2.797402	1.566230
H	-1.282664	1.373065	1.359856

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	1.720039
F2	C21	1.334397
F3	C24	1.333116
F4	C24	1.333485
F5	C24	1.326967
O6	C27	1.370602
O6	C23	1.358021
O7	C17	1.211743
O8	C18	1.215871
O9	C28	1.340392
O9	C31	1.410122
O10	C33	1.311008
O10	C34	1.440175
O11	C33	1.208341
N12	C17	1.381610
N12	C18	1.389470
N12	C15	1.419823
N13	C22	1.467743
N13	C17	1.378146
N13	C16	1.372272
N14	C28	1.309497
N14	C32	1.333483
C15	C20	1.382519
C15	C21	1.381369
C16	C19	1.341684
C16	C24	1.514215
C18	C19	1.437919
C19	H36	1.078127
C20	C23	1.384197
C20	H37	1.082871
C21	C25	1.377890
C22	H38	1.084353
C22	H39	1.081628
C22	H40	1.087401
C23	C26	1.392656
C25	C26	1.384512
C25	H41	1.081730
C27	C28	1.403937
C27	C29	1.375447
C29	H42	1.082413
C29	C30	1.391907
C30	H43	1.080284
C30	C32	1.377618
C31	C33	1.512470
C31	H44	1.091793
C31	H45	1.091412
C32	H46	1.082599
C34	C35	1.505934
C34	H48	1.090805
C34	H47	1.091327
C35	H49	1.090762
C35	H51	1.089550
C35	H50	1.089681

Solvation input


CPCM Dielectric	-0.05753210Eh
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	-2285.31164581	Eh
Nuclear Repulsion	4297.53323515	Eh
Electronic Energy	-6582.84488097	Eh
One Electron Energy	-11693.42823535	Eh
Two Electron Energy	5110.58335439	Eh
Potential Energy	-4563.07702931	Eh
Kinetic Energy	2277.76538350	Eh
Virial Ratio	2.00331301
Dispersion correction	-0.035095620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.13892	-6.75727	-1.61836
y	27.24193	-26.69549	0.54643
z	10.62210	-7.76443	2.85767
μ [Debye]			8.46229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31164581	Eh
Final Single Point Energy	-2285.34674143
CPCM Dielectric	-0.0575321	Eh
Nuclear Repulsion	4297.53323515	Eh
Dispersion correction	-0.035095620	Eh

Report data

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