bixafen_CONF7_gas

Title:	bixafen_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423334
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_CONF7_gas
Cl	2.039262	3.193016	-2.502441
Cl	1.020025	4.741637	0.041074
F	4.902406	-3.319790	0.415289
F	-1.433330	1.143070	-0.562300
F	-1.871506	1.085380	1.574496
O	-1.543517	-3.505715	0.715552
N	-0.345118	-1.623279	0.262862
N	-4.921337	-1.388609	-0.121650
N	-4.480305	-0.143685	-0.041659
C	2.011097	-1.158317	0.288650
C	0.970951	-2.099605	0.349969
C	-2.767638	-1.589351	0.222347
C	1.742099	0.298382	0.218918
C	-3.183830	-0.237211	0.163719
C	-1.498692	-2.324819	0.434089
C	-3.941753	-2.286813	0.035426
C	3.334233	-1.580819	0.300366
C	1.295064	-3.453544	0.454911
C	1.969511	0.996532	-0.960600
C	1.290002	0.992193	1.337031
C	3.623612	-2.925005	0.396895
C	2.617852	-3.862952	0.482014
C	-2.446476	1.036936	0.347002
C	-6.320010	-1.636091	-0.366506
C	1.750850	2.364014	-1.025982
C	1.075047	2.356413	1.277034
C	1.302023	3.048399	0.097790
H	-0.427917	-0.665638	-0.038551
H	-4.112010	-3.350315	0.007176
H	4.132906	-0.852069	0.253535
H	0.516540	-4.194420	0.511992
H	2.317379	0.471952	-1.840576
H	1.112924	0.462281	2.263275
H	-3.106749	1.897109	0.226122
H	2.858030	-4.914377	0.563497
H	-6.606624	-1.255993	-1.344987
H	-6.502726	-2.706360	-0.333403
H	-6.923621	-1.148492	0.395487
H	0.727816	2.893344	2.148439

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	1.717660
Cl2	C27	1.717497
F3	C21	1.338472
F4	C23	1.365489
F5	C23	1.356348
O6	C15	1.214803
N7	C15	1.360959
N7	H28	1.007364
N7	C11	1.402324
N8	N9	1.323157
N8	C24	1.441349
N8	C16	1.338293
N9	C14	1.315969
C10	C13	1.482968
C10	C17	1.389005
C10	C11	1.404168
C11	C18	1.396142
C12	C15	1.481881
C12	C16	1.378383
C12	C14	1.415957
C13	C20	1.391381
C13	C19	1.389386
C14	C23	1.483487
C16	H29	1.077415
C17	C21	1.378366
C17	H30	1.082196
C18	C22	1.384961
C18	H31	1.076223
C19	C25	1.386396
C19	H32	1.081921
C20	C26	1.382354
C20	H33	1.081708
C21	C22	1.377876
C22	H35	1.081582
C23	H34	1.091087
C24	H37	1.086258
C24	H36	1.088139
C24	H38	1.087535
C25	C27	1.390213
C26	H39	1.080838
C26	C27	1.385994

Total SCF energy

	Value	Units
Total Energy	-2152.70547329	Eh
Nuclear Repulsion	2789.21173608	Eh
Electronic Energy	-4941.91720937	Eh
One Electron Energy	-8506.02404455	Eh
Two Electron Energy	3564.10683518	Eh
Potential Energy	-4299.38013426	Eh
Kinetic Energy	2146.67466097	Eh
Virial Ratio	2.00280937
Dispersion correction	-0.021881997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.62179	18.52769	-2.09410
y	-22.27217	21.92314	-0.34903
z	4.57106	-4.67601	-0.10495
μ [Debye]			5.40280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.70547329	Eh
Final Single Point Energy	-2152.72735529
Nuclear Repulsion	2789.21173608	Eh
Dispersion correction	-0.021881997	Eh

Report data

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