epyrifenacil_CONF15_octanol

Title:	epyrifenacil_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364269
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_CONF15_octanol
Cl	5.005888	-2.226291	-0.650932
F	0.215258	-3.734869	-1.016812
F	-5.321707	0.049099	-0.540557
F	-5.589059	-1.745070	0.601367
F	-5.166465	0.128424	1.590927
O	3.791361	0.047874	0.598113
O	-0.758066	-2.206142	2.309913
O	-0.768147	-0.706028	-1.956695
O	2.231714	1.560401	-1.104913
O	-0.840055	3.175990	-1.903574
O	-0.320275	1.918475	-0.130988
N	-0.778238	-1.466354	0.179525
N	-2.742406	-1.469349	1.468522
N	2.373318	3.376524	0.291297
C	0.619387	-1.702984	0.077516
C	-3.400508	-0.909123	0.401792
C	-1.388984	-1.746495	1.386586
C	-1.393964	-0.916117	-0.939339
C	-2.794320	-0.637056	-0.762983
C	1.511379	-0.746990	0.525512
C	1.088289	-2.830515	-0.567445
C	-3.380915	-1.733303	2.760729
C	2.864105	-0.884678	0.271956
C	-4.882618	-0.615249	0.522344
C	2.437818	-3.020705	-0.776616
C	3.320883	-2.037463	-0.363028
C	3.420618	1.328421	0.901586
C	2.662802	2.127058	0.028402
C	3.869833	1.893518	2.073382
C	3.569161	3.225127	2.343635
C	1.302277	2.269442	-1.887546
C	2.817132	3.921757	1.422271
C	-0.030006	2.425095	-1.184222
C	-2.176421	3.388967	-1.408582
C	-2.909814	4.243410	-2.409037
H	-3.320413	-0.211048	-1.601693
H	1.125744	0.122077	1.040348
H	-2.768331	-2.433859	3.314726
H	-3.472095	-0.820700	3.346246
H	-4.352909	-2.196466	2.630700
H	2.793125	-3.910757	-1.278891
H	4.455866	1.299890	2.763703
H	3.908728	3.699361	3.253321
H	1.679873	3.246856	-2.196531
H	1.155289	1.670643	-2.788529
H	2.554421	4.959387	1.588786
H	-2.126952	3.880161	-0.434844
H	-2.674428	2.425868	-1.278035
H	-2.426044	5.210613	-2.547907
H	-2.992526	3.751058	-3.378318
H	-3.920037	4.427394	-2.042611

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	1.719822
F2	C21	1.334904
F3	C24	1.328125
F4	C24	1.334840
F5	C24	1.332474
O6	C27	1.367241
O6	C23	1.354930
O7	C17	1.209076
O8	C18	1.212764
O9	C28	1.338409
O9	C31	1.406807
O10	C34	1.440920
O10	C33	1.318139
O11	C33	1.204252
N12	C17	1.381480
N12	C18	1.390588
N12	C15	1.421181
N13	C22	1.465321
N13	C17	1.383934
N13	C16	1.372904
N14	C32	1.331673
N14	C28	1.309229
C15	C20	1.382127
C15	C21	1.381003
C16	C19	1.340964
C16	C24	1.515765
C18	C19	1.438740
C19	H36	1.077818
C20	C23	1.383154
C20	H37	1.081225
C21	C25	1.378823
C22	H38	1.083028
C22	H39	1.088112
C22	H40	1.084527
C23	C26	1.393113
C25	H41	1.081996
C25	C26	1.384783
C27	C29	1.376312
C27	C28	1.405189
C29	C30	1.391626
C29	H42	1.082761
C30	H43	1.080617
C30	C32	1.378315
C31	H44	1.092423
C31	C33	1.514553
C31	H45	1.091758
C32	H46	1.083245
C34	H47	1.091735
C34	H48	1.092068
C34	C35	1.506270
C35	H49	1.090321
C35	H50	1.090302
C35	H51	1.090261

Solvation input


CPCM Dielectric	-0.03965659Eh
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	-2285.32139841	Eh
Nuclear Repulsion	4246.42406413	Eh
Electronic Energy	-6531.74546254	Eh
One Electron Energy	-11593.18566744	Eh
Two Electron Energy	5061.44020490	Eh
Potential Energy	-4563.09368235	Eh
Kinetic Energy	2277.77228394	Eh
Virial Ratio	2.00331425
Dispersion correction	-0.031775349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.49589	-0.38980	-1.88569
y	31.58410	-29.98796	1.59613
z	0.42466	0.45503	0.87970
μ [Debye]			6.66577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.32139841	Eh
Final Single Point Energy	-2285.35317376
CPCM Dielectric	-0.03965659	Eh
Nuclear Repulsion	4246.42406413	Eh
Dispersion correction	-0.031775349	Eh

Report data

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