epyrifenacil_CONF121_water

Title:	epyrifenacil_CONF121_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364235
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_CONF121_water
Cl	4.572669	-1.778879	0.542238
F	-0.249878	-3.182907	0.337641
F	-5.693167	-1.476835	-2.324635
F	-5.817015	-0.950955	-0.252179
F	-5.670580	0.587310	-1.762694
O	3.564403	0.522218	-0.848126
O	-1.156078	0.780392	0.577129
O	-0.956493	-2.496378	-2.536877
O	2.302749	1.801045	1.182260
O	1.190338	0.098947	2.714414
O	0.450618	1.638567	4.162945
N	-1.077589	-0.913891	-0.919577
N	-3.110780	0.144099	-0.395240
N	2.372258	3.817397	0.073853
C	0.296157	-1.112880	-0.615197
C	-3.734341	-0.687702	-1.293789
C	-1.748567	0.057291	-0.193359
C	-1.643985	-1.727851	-1.894617
C	-3.067251	-1.580920	-2.038474
C	1.253625	-0.172363	-0.948744
C	0.677385	-2.271372	0.038093
C	-3.804999	1.229404	0.309034
C	2.573749	-0.370101	-0.580322
C	-5.243423	-0.624404	-1.412137
C	1.989867	-2.504951	0.383493
C	2.933291	-1.538561	0.084060
C	3.252755	1.853265	-0.943985
C	2.628587	2.534033	0.114250
C	3.610140	2.564810	-2.063092
C	3.349844	3.933086	-2.099239
C	1.513849	2.391724	2.191444
C	2.727449	4.506560	-1.013558
C	0.997715	1.330320	3.130370
C	0.741391	-0.988068	3.551030
C	-0.739335	-1.255505	3.419596
H	-3.562946	-2.232451	-2.740103
H	0.956590	0.721858	-1.483002
H	-4.743518	0.888464	0.728924
H	-3.190451	1.555405	1.137977
H	-3.971595	2.075525	-0.352993
H	2.265905	-3.416394	0.896493
H	4.091813	2.062915	-2.892292
H	3.621449	4.528519	-2.958751
H	2.085865	3.115362	2.777330
H	0.649203	2.917693	1.776236
H	2.504403	5.565707	-1.000451
H	1.019556	-0.792218	4.587212
H	1.318394	-1.844095	3.206750
H	-1.020177	-1.500050	2.396408
H	-0.987781	-2.115311	4.042511
H	-1.347160	-0.417558	3.757352

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	1.719081
F2	C21	1.334332
F3	C24	1.327238
F4	C24	1.334596
F5	C24	1.331767
O6	C23	1.359907
O6	C27	1.370401
O7	C17	1.211433
O8	C18	1.214816
O9	C28	1.335697
O9	C31	1.410573
O10	C33	1.313926
O10	C34	1.443288
O11	C33	1.208529
N12	C15	1.421064
N12	C18	1.390697
N12	C17	1.385929
N13	C16	1.374086
N13	C22	1.468274
N13	C17	1.379825
N14	C28	1.309336
N14	C32	1.335503
C15	C21	1.383556
C15	C20	1.382957
C16	C24	1.515038
C16	C19	1.340673
C18	C19	1.438044
C19	H36	1.078188
C20	C23	1.384761
C20	H37	1.083186
C21	C25	1.377124
C22	H40	1.087177
C22	H39	1.082170
C22	H38	1.083220
C23	C26	1.391392
C25	C26	1.383336
C25	H41	1.081709
C27	C28	1.404597
C27	C29	1.373470
C29	H42	1.082349
C29	C30	1.393284
C30	C32	1.376572
C30	H43	1.080310
C31	C33	1.508163
C31	H44	1.092756
C31	H45	1.093917
C32	H46	1.082457
C34	H47	1.090599
C34	H48	1.088229
C34	C35	1.510413
C35	H50	1.090420
C35	H49	1.088847
C35	H51	1.088892

Solvation input


CPCM Dielectric	-0.05517376Eh
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	-2285.31071322	Eh
Nuclear Repulsion	4267.86027491	Eh
Electronic Energy	-6553.17098813	Eh
One Electron Energy	-11634.79847088	Eh
Two Electron Energy	5081.62748275	Eh
Potential Energy	-4563.06300570	Eh
Kinetic Energy	2277.75229249	Eh
Virial Ratio	2.00331837
Dispersion correction	-0.033785915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.90001	-11.40471	-1.50470
y	17.52450	-16.58184	0.94266
z	16.04704	-17.09520	-1.04815
μ [Debye]			5.24089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31071322	Eh
Final Single Point Energy	-2285.34449913
CPCM Dielectric	-0.05517376	Eh
Nuclear Repulsion	4267.86027491	Eh
Dispersion correction	-0.033785915	Eh

Report data

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