epyrifenacil_CONF121_octanol

Title:	epyrifenacil_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364274
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_octanol
Cl	4.563192	-1.779506	0.512811
F	-0.264857	-3.178095	0.340947
F	-5.704788	-1.461435	-2.360514
F	-5.833103	-0.949950	-0.284541
F	-5.683906	0.598732	-1.783921
O	3.547160	0.514459	-0.881905
O	-1.181260	0.739506	0.604876
O	-0.964902	-2.475236	-2.570496
O	2.265328	1.780486	1.153475
O	1.212204	0.098412	2.748694
O	0.414628	1.662705	4.138422
N	-1.092626	-0.916911	-0.930941
N	-3.127617	0.139762	-0.407294
N	2.372728	3.804690	0.071636
C	0.280963	-1.115914	-0.627492
C	-3.747294	-0.679513	-1.319898
C	-1.767014	0.040049	-0.189532
C	-1.652393	-1.714021	-1.925517
C	-3.077274	-1.563697	-2.072489
C	1.237645	-0.178203	-0.969401
C	0.663421	-2.270698	0.031073
C	-3.823047	1.216833	0.305542
C	2.559538	-0.374100	-0.605536
C	-5.256407	-0.615517	-1.441066
C	1.977299	-2.503308	0.372375
C	2.920984	-1.539932	0.062660
C	3.250427	1.845851	-0.958342
C	2.617250	2.519328	0.100846
C	3.633623	2.573083	-2.059285
C	3.387817	3.944633	-2.079744
C	1.488698	2.383529	2.163595
C	2.750755	4.508560	-0.996702
C	0.982559	1.337407	3.125001
C	0.783708	-0.966318	3.619434
C	-0.689286	-1.276109	3.490699
H	-3.569763	-2.207737	-2.783483
H	0.938299	0.712346	-1.508642
H	-4.750148	0.866314	0.744230
H	-3.195268	1.554750	1.120265
H	-4.012283	2.059308	-0.355851
H	2.255161	-3.412715	0.888419
H	4.125935	2.079367	-2.887630
H	3.680809	4.549449	-2.926073
H	2.067976	3.115511	2.733083
H	0.621984	2.908506	1.750489
H	2.535343	5.569718	-0.970815
H	1.048237	-0.727708	4.650802
H	1.383558	-1.821375	3.312017
H	-0.954245	-1.575884	2.478112
H	-0.924087	-2.112118	4.151225
H	-1.320604	-0.438359	3.783476

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	1.719558
F2	C21	1.334575
F3	C24	1.327406
F4	C24	1.334906
F5	C24	1.332181
O6	C23	1.356950
O6	C27	1.366198
O7	C17	1.209724
O8	C18	1.211648
O9	C28	1.333328
O9	C31	1.409666
O10	C33	1.315086
O10	C34	1.440641
O11	C33	1.206394
N12	C15	1.420715
N12	C18	1.392087
N12	C17	1.385734
N13	C16	1.374066
N13	C22	1.466915
N13	C17	1.381522
N14	C28	1.308740
N14	C32	1.334048
C15	C21	1.383296
C15	C20	1.382550
C16	C24	1.515321
C16	C19	1.340560
C18	C19	1.440307
C19	H36	1.078353
C20	C23	1.384982
C20	H37	1.083267
C21	C25	1.377269
C22	H40	1.087665
C22	H39	1.082621
C22	H38	1.083894
C23	C26	1.391508
C25	C26	1.383676
C25	H41	1.081910
C27	C28	1.405832
C27	C29	1.373965
C29	H42	1.082720
C29	C30	1.393552
C30	C32	1.377259
C30	H43	1.080703
C31	C33	1.508260
C31	H44	1.093470
C31	H45	1.094281
C32	H46	1.083111
C34	H47	1.091160
C34	H48	1.088783
C34	C35	1.510713
C35	H50	1.091026
C35	H49	1.088761
C35	H51	1.089085

Solvation input


CPCM Dielectric	-0.04450581Eh
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	-2285.31816510	Eh
Nuclear Repulsion	4262.38142769	Eh
Electronic Energy	-6547.69959279	Eh
One Electron Energy	-11623.71841873	Eh
Two Electron Energy	5076.01882594	Eh
Potential Energy	-4563.09285986	Eh
Kinetic Energy	2277.77469476	Eh
Virial Ratio	2.00331177
Dispersion correction	-0.033511179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.26206	-11.58523	-1.32317
y	17.50016	-16.58564	0.91452
z	16.54134	-17.48512	-0.94378
μ [Debye]			4.74019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.3181651	Eh
Final Single Point Energy	-2285.35167628
CPCM Dielectric	-0.04450581	Eh
Nuclear Repulsion	4262.38142769	Eh
Dispersion correction	-0.033511179	Eh

Report data

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