Fluacrypyrim_CONF175_octanol

Title:	Fluacrypyrim_CONF175_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344754
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H21F3N2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Fluacrypyrim_CONF175_octanol
F	-4.000406	-1.059665	-3.393558
F	-4.046497	-2.924956	-2.321817
F	-5.151795	-1.230400	-1.586128
O	0.070495	-2.216347	0.341833
O	-1.576550	1.924035	-0.344667
O	3.936258	-1.156228	2.678562
O	1.638553	2.495357	0.973738
O	3.334741	0.448110	4.112168
N	-0.752333	-0.111685	-0.005064
N	-2.754695	0.176135	-1.219125
C	2.179551	-1.032517	0.056023
C	2.950627	0.066550	0.446810
C	1.198651	-1.655116	1.012753
C	2.347988	-1.565596	-1.218699
C	-2.592921	2.838678	-0.820436
C	3.850431	0.624083	-0.459354
C	2.816347	0.665272	1.795793
C	3.247003	-1.002905	-2.111582
C	3.998330	0.100321	-1.734037
C	-0.843757	-1.409351	-0.165750
C	-1.922942	4.183991	-0.988981
C	-3.743576	2.886249	0.163634
C	-1.722776	0.627723	-0.539775
C	-1.899225	-2.018140	-0.870013
C	-2.819183	-1.143937	-1.373653
C	3.369676	0.008085	2.982486
C	2.177816	1.834526	1.980682
C	-4.011974	-1.601156	-2.173561
C	4.505904	-1.906115	3.748307
C	0.971039	3.709938	1.299743
H	1.648430	-2.503576	1.529439
H	0.868192	-0.940592	1.768235
H	1.768859	-2.426398	-1.529393
H	-2.948883	2.490722	-1.791631
H	4.443034	1.478983	-0.156791
H	3.358628	-1.428096	-3.100744
H	4.699456	0.549387	-2.425919
H	-1.596378	4.599616	-0.034921
H	-2.635045	4.883265	-1.427470
H	-1.064815	4.124878	-1.659565
H	-3.405173	3.214815	1.147933
H	-4.233994	1.919010	0.270658
H	-4.493823	3.596305	-0.185651
H	-1.950746	-3.089843	-0.990031
H	2.087741	2.273442	2.971931
H	4.905083	-2.811399	3.298804
H	5.316617	-1.362573	4.234764
H	3.757043	-2.177862	4.492978
H	1.615508	4.371483	1.880720
H	0.055461	3.515671	1.859122
H	0.726596	4.195780	0.360572

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C28	1.334818
F2	C28	1.332523
F3	C28	1.334814
O4	C20	1.320886
O4	C13	1.427533
O5	C15	1.447735
O5	C23	1.319043
O6	C26	1.330041
O6	C29	1.425195
O7	C30	1.423749
O7	C27	1.319636
O8	C26	1.212858
N9	C20	1.310769
N9	C23	1.332066
N10	C25	1.330649
N10	C23	1.315411
C11	C14	1.391927
C11	C13	1.505034
C11	C12	1.398292
C12	C16	1.393422
C12	C17	1.481976
C13	H32	1.091101
C13	H31	1.090482
C14	C18	1.386394
C14	H33	1.083006
C15	C21	1.512331
C15	H34	1.091330
C15	C22	1.514815
C16	C19	1.386008
C16	H35	1.083317
C17	C26	1.465028
C17	C27	1.345013
C18	H36	1.082446
C18	C19	1.387134
C19	H37	1.082561
C20	C24	1.407346
C21	H40	1.090669
C21	H39	1.090113
C21	H38	1.090696
C22	H42	1.089732
C22	H43	1.090436
C22	H41	1.091475
C24	H44	1.079632
C24	C25	1.365360
C25	C28	1.507200
C27	H45	1.087812
C29	H47	1.090566
C29	H46	1.086709
C29	H48	1.090493
C30	H49	1.091108
C30	H51	1.085282
C30	H50	1.090380

Solvation input


CPCM Dielectric	-0.03586093Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1560.13941258	Eh
Nuclear Repulsion	3096.90295819	Eh
Electronic Energy	-4657.04237077	Eh
One Electron Energy	-8298.22385011	Eh
Two Electron Energy	3641.18147934	Eh
Potential Energy	-3114.14293893	Eh
Kinetic Energy	1554.00352635	Eh
Virial Ratio	2.00394844
Dispersion correction	-0.026908763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.42456	-24.07167	0.35289
y	27.77499	-26.97266	0.80233
z	17.08361	-16.98279	0.10083
μ [Debye]			2.24259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13941258	Eh
Final Single Point Energy	-1560.16632134
CPCM Dielectric	-0.03586093	Eh
Nuclear Repulsion	3096.90295819	Eh
Dispersion correction	-0.026908763	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License