epyrifenacil_CONF20_water

Title:	epyrifenacil_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364224
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_CONF20_water
Cl	4.956594	-2.366341	0.569543
F	0.198845	-3.943862	0.134576
F	-5.581663	-1.580054	-0.325852
F	-5.162236	0.462598	-0.896053
F	-5.255195	-1.075954	-2.380887
O	3.824124	0.099797	-0.317867
O	-0.953366	-1.080211	1.556240
O	-0.513655	-2.011687	-2.845278
O	2.086929	1.387930	1.409170
O	-0.728423	3.408053	2.166936
O	-0.394997	2.070068	0.400872
N	-0.740255	-1.495342	-0.653786
N	-2.816421	-0.897849	0.267807
N	2.422000	3.388148	0.329445
C	0.645526	-1.717955	-0.434444
C	-3.374742	-1.065416	-0.975317
C	-1.475968	-1.150614	0.465231
C	-1.244374	-1.679055	-1.932946
C	-2.657552	-1.431736	-2.049177
C	1.547298	-0.681853	-0.591075
C	1.084440	-2.956370	-0.009790
C	-3.573228	-0.564471	1.480634
C	2.877736	-0.869178	-0.257775
C	-4.859037	-0.813231	-1.142699
C	2.411798	-3.180700	0.283122
C	3.300911	-2.126445	0.169381
C	3.490196	1.419286	-0.471666
C	2.655819	2.102561	0.426953
C	4.072814	2.134309	-1.493356
C	3.828756	3.500475	-1.589502
C	1.160868	2.045926	2.243775
C	2.997995	4.078394	-0.654774
C	-0.065191	2.501150	1.478500
C	-1.898998	4.017810	1.583628
C	-3.130759	3.151098	1.682523
H	-3.102772	-1.553309	-3.023391
H	1.189408	0.269307	-0.961203
H	-2.937482	0.007553	2.145585
H	-4.429433	0.057258	1.258673
H	-3.897451	-1.468344	1.992650
H	2.742982	-4.155496	0.614604
H	4.721787	1.630582	-2.198264
H	4.273784	4.091797	-2.376472
H	0.852297	1.306838	2.986010
H	1.613950	2.884684	2.774332
H	2.778660	5.137975	-0.687696
H	-1.688340	4.296987	0.550392
H	-2.029652	4.933719	2.156085
H	-3.077458	2.277529	1.036693
H	-3.309026	2.824083	2.706795
H	-3.992759	3.740789	1.368877

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	1.720165
F2	C21	1.334264
F3	C24	1.333208
F4	C24	1.334355
F5	C24	1.326301
O6	C23	1.355793
O6	C27	1.369749
O7	C17	1.211763
O8	C18	1.215296
O9	C28	1.341299
O9	C31	1.409650
O10	C34	1.443017
O10	C33	1.317685
O11	C33	1.206601
N12	C17	1.382863
N12	C18	1.387133
N12	C15	1.420583
N13	C17	1.378289
N13	C16	1.373011
N13	C22	1.467940
N14	C28	1.310310
N14	C32	1.333003
C15	C20	1.382474
C15	C21	1.380814
C16	C24	1.514842
C16	C19	1.342284
C18	C19	1.439357
C19	H36	1.078005
C20	C23	1.384285
C20	H37	1.081566
C21	C25	1.377679
C22	H39	1.081157
C22	H38	1.083302
C22	H40	1.088240
C23	C26	1.393650
C25	H41	1.081568
C25	C26	1.383804
C27	C28	1.403768
C27	C29	1.376427
C29	H42	1.082498
C29	C30	1.391121
C30	C32	1.377632
C30	H43	1.080293
C31	H45	1.091004
C31	C33	1.515287
C31	H44	1.091962
C32	H46	1.082545
C34	H48	1.087965
C34	C35	1.509372
C34	H47	1.090822
C35	H50	1.089886
C35	H49	1.087686
C35	H51	1.090483

Solvation input


CPCM Dielectric	-0.05134614Eh
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	-2285.31211237	Eh
Nuclear Repulsion	4237.84389994	Eh
Electronic Energy	-6523.15601231	Eh
One Electron Energy	-11576.10710004	Eh
Two Electron Energy	5052.95108773	Eh
Potential Energy	-4563.06125205	Eh
Kinetic Energy	2277.74913968	Eh
Virial Ratio	2.00332037
Dispersion correction	-0.032139075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.54850	-0.32357	-1.87207
y	33.92147	-31.57870	2.34277
z	12.56953	-11.61770	0.95183
μ [Debye]			7.99726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31211237	Eh
Final Single Point Energy	-2285.34425144
CPCM Dielectric	-0.05134614	Eh
Nuclear Repulsion	4237.84389994	Eh
Dispersion correction	-0.032139075	Eh

Report data

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