bixafen_CONF4_water

Title:	bixafen_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423294
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12Cl2F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
bixafen_CONF4_water
Cl	0.827613	2.961004	-2.495727
Cl	1.114606	4.728608	0.086243
F	4.982457	-3.360902	0.443881
F	-1.561838	0.815263	-1.454269
F	-1.282598	1.289460	0.658814
O	-1.429219	-3.456474	-0.212574
N	-0.247233	-1.606838	0.377833
N	-4.798449	-1.212386	0.514202
N	-4.321173	-0.003245	0.255242
C	2.115280	-1.167827	0.333295
C	1.067173	-2.101015	0.356115
C	-2.652167	-1.515121	0.216687
C	1.856130	0.291780	0.274044
C	-3.026028	-0.158864	0.076492
C	-1.393081	-2.273356	0.095945
C	-3.846888	-2.149421	0.493086
C	3.434132	-1.601482	0.374784
C	1.375639	-3.460904	0.408472
C	1.498012	0.886304	-0.929340
C	1.985869	1.080887	1.412478
C	3.704293	-2.952451	0.415944
C	2.693768	-3.888250	0.430974
C	-2.234479	1.036673	-0.293427
C	-6.202105	-1.410956	0.807120
C	1.275647	2.251485	-0.994136
C	1.760495	2.445183	1.350046
C	1.402842	3.033228	0.147451
H	-0.336064	-0.643195	0.661425
H	-4.063996	-3.187193	0.686438
H	4.242217	-0.881649	0.360406
H	0.597881	-4.203846	0.446936
H	1.401016	0.285929	-1.823812
H	2.261396	0.631380	2.357000
H	-2.854606	1.925702	-0.401497
H	2.919789	-4.945353	0.470347
H	-6.339561	-1.678108	1.852257
H	-6.732215	-0.487188	0.601953
H	-6.605373	-2.200024	0.178144
H	1.859789	3.053008	2.238574

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	C25	1.720153
Cl2	C27	1.720796
F3	C21	1.342131
F4	C23	1.359788
F5	C23	1.369942
O6	C15	1.223216
N7	C15	1.355240
N7	H28	1.008426
N7	C11	1.404402
N8	C24	1.447578
N8	N9	1.325471
N8	C16	1.335645
N9	C14	1.316651
C10	C17	1.388938
C10	C11	1.403527
C10	C13	1.483618
C11	C18	1.395418
C12	C15	1.474719
C12	C16	1.380613
C12	C14	1.413810
C13	C20	1.391242
C13	C19	1.389187
C14	C23	1.480776
C16	H29	1.077725
C17	H30	1.082297
C17	C21	1.378332
C18	C22	1.385855
C18	H31	1.076267
C19	H32	1.081637
C19	C25	1.384689
C20	H33	1.081709
C20	C26	1.384195
C21	C22	1.377355
C22	H35	1.081713
C23	H34	1.089316
C24	H37	1.084646
C24	H36	1.087463
C24	H38	1.086676
C25	C27	1.389432
C26	H39	1.081107
C26	C27	1.385622

Solvation input


CPCM Dielectric	-0.03247704Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-2152.71782342	Eh
Nuclear Repulsion	2822.00352587	Eh
Electronic Energy	-4974.72134930	Eh
One Electron Energy	-8572.33741834	Eh
Two Electron Energy	3597.61606904	Eh
Potential Energy	-4299.36730438	Eh
Kinetic Energy	2146.64948096	Eh
Virial Ratio	2.00282689
Dispersion correction	-0.022559712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.45902	15.31129	-2.14773
y	-20.81333	20.61462	-0.19871
z	10.88796	-9.12193	1.76603
μ [Debye]			7.08569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.71782342	Eh
Final Single Point Energy	-2152.74038314
CPCM Dielectric	-0.03247704	Eh
Nuclear Repulsion	2822.00352587	Eh
Dispersion correction	-0.022559712	Eh

Report data

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