bixafen_CONF4_gas

Title:	bixafen_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423337
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_gas
Cl	0.827888	2.992577	-2.454161
Cl	1.176315	4.745055	0.133913
F	4.990267	-3.355744	0.461838
F	-1.599668	0.779667	-1.506177
F	-1.331465	1.311702	0.592788
O	-1.461451	-3.517661	0.178179
N	-0.239163	-1.600831	0.316597
N	-4.816664	-1.225452	0.522206
N	-4.346988	-0.029557	0.200948
C	2.121710	-1.164287	0.331847
C	1.071742	-2.096812	0.320563
C	-2.660616	-1.525742	0.283016
C	1.869013	0.296732	0.285449
C	-3.048759	-0.183241	0.053848
C	-1.400972	-2.306444	0.244474
C	-3.852017	-2.152272	0.575916
C	3.439527	-1.598688	0.387936
C	1.383099	-3.458010	0.337762
C	1.503138	0.906490	-0.907981
C	2.019596	1.080390	1.425299
C	3.716330	-2.948858	0.412001
C	2.701587	-3.880307	0.380059
C	-2.272298	1.012936	-0.352782
C	-6.226788	-1.410374	0.767708
C	1.291281	2.274627	-0.965719
C	1.809243	2.446460	1.371685
C	1.443141	3.049418	0.178286
H	-0.314500	-0.606339	0.459524
H	-4.046432	-3.185396	0.812946
H	4.244621	-0.875594	0.395916
H	0.598481	-4.194294	0.323521
H	1.387576	0.313710	-1.805302
H	2.300451	0.617059	2.361864
H	-2.917587	1.883664	-0.481237
H	2.930817	-4.937299	0.393210
H	-6.401554	-1.734326	1.792339
H	-6.721930	-0.458343	0.607372
H	-6.642492	-2.147789	0.083403
H	1.924547	3.053107	2.259017

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	1.716288
Cl2	C27	1.717076
F3	C21	1.338266
F4	C23	1.355421
F5	C23	1.366942
O6	C15	1.214537
N7	C15	1.361210
N7	H28	1.007531
N7	C11	1.401601
N8	C24	1.443231
N8	N9	1.324374
N8	C16	1.338814
N9	C14	1.315544
C10	C13	1.483437
C10	C17	1.388701
C10	C11	1.404337
C11	C18	1.396459
C12	C15	1.482459
C12	C16	1.377594
C12	C14	1.416150
C13	C20	1.391421
C13	C19	1.389224
C14	C23	1.482929
C16	H29	1.077648
C17	H30	1.082176
C17	C21	1.378462
C18	C22	1.385112
C18	H31	1.076077
C19	H32	1.081632
C19	C25	1.385646
C20	H33	1.081993
C20	C26	1.383210
C21	C22	1.377796
C22	H35	1.081643
C23	H34	1.091360
C24	H37	1.085005
C24	H36	1.088741
C24	H38	1.088515
C25	C27	1.390004
C26	C27	1.386286
C26	H39	1.081052

Total SCF energy

	Value	Units
Total Energy	-2152.70449424	Eh
Nuclear Repulsion	2814.79155003	Eh
Electronic Energy	-4967.49604428	Eh
One Electron Energy	-8557.32482634	Eh
Two Electron Energy	3589.82878206	Eh
Potential Energy	-4299.37712135	Eh
Kinetic Energy	2146.67262711	Eh
Virial Ratio	2.00280987
Dispersion correction	-0.022282138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.48871	15.61340	-1.87531
y	-20.81780	20.66747	-0.15033
z	10.36233	-9.44876	0.91357
μ [Debye]			5.31595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.70449424	Eh
Final Single Point Energy	-2152.72677638
Nuclear Repulsion	2814.79155003	Eh
Dispersion correction	-0.022282138	Eh

Report data

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