bifenox_CONF6_gas

Title:	bifenox_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365152
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H9Cl2NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
bifenox_CONF6_gas
Cl	-1.655403	1.321722	2.145376
Cl	-5.399271	-1.642647	-0.312218
O	-0.741337	1.883562	-0.596071
O	3.079589	-1.991879	1.218525
O	1.813007	-2.700280	-0.489110
O	4.770961	-0.948810	-0.676116
O	5.351139	0.955557	0.117319
N	4.528630	0.155844	-0.253740
C	2.115417	-0.369048	-0.141645
C	0.514058	1.397811	-0.451883
C	3.134528	0.570076	-0.234885
C	0.800042	0.051227	-0.265899
C	1.540675	2.333777	-0.509057
C	2.850352	1.916278	-0.404538
C	-1.805314	1.033542	-0.525475
C	2.333342	-1.824324	0.139458
C	-2.358391	0.702371	0.706706
C	-2.363669	0.529079	-1.687554
C	-3.470152	-0.121583	0.775156
C	-3.474461	-0.295081	-1.631938
C	-4.018016	-0.616174	-0.397646
C	3.445590	-3.328386	1.543110
H	0.010132	-0.685917	-0.209248
H	1.305984	3.380061	-0.648907
H	3.653899	2.635317	-0.472748
H	-1.926291	0.792187	-2.641761
H	-3.898787	-0.374206	1.734568
H	-3.909517	-0.686428	-2.540430
H	4.074877	-3.257895	2.425357
H	4.007782	-3.788277	0.730503
H	2.571692	-3.941141	1.763077

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	C17	1.716846
Cl2	C21	1.723024
O3	C15	1.363659
O3	C10	1.353795
O4	C22	1.423223
O4	C16	1.322628
O5	C16	1.197140
O6	N8	1.207223
O7	N8	1.205714
N8	C11	1.454463
C9	C11	1.388969
C9	C16	1.498112
C9	C12	1.386464
C10	C12	1.389124
C10	C13	1.390411
C11	C14	1.386289
C12	H23	1.081919
C13	H24	1.081364
C13	C14	1.378580
C14	H25	1.080443
C15	C17	1.390625
C15	C18	1.384439
C17	C19	1.385496
C18	H26	1.082144
C18	C20	1.384266
C19	H27	1.080749
C19	C21	1.385727
C20	H28	1.080641
C20	C21	1.386373
C22	H29	1.085970
C22	H31	1.089749
C22	H30	1.089904

Total SCF energy

	Value	Units
Total Energy	-1890.19362263	Eh
Nuclear Repulsion	2013.09442669	Eh
Electronic Energy	-3903.28804932	Eh
One Electron Energy	-6595.65657040	Eh
Two Electron Energy	2692.36852108	Eh
Potential Energy	-3775.38100096	Eh
Kinetic Energy	1885.18737833	Eh
Virial Ratio	2.00265557
Dispersion correction	-0.015613784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.57283	-15.77219	-1.19936
y	-4.55166	5.03949	0.48783
z	-2.63857	2.74610	0.10753
μ [Debye]			3.30238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1890.19362263	Eh
Final Single Point Energy	-1890.20923641
Nuclear Repulsion	2013.09442669	Eh
Dispersion correction	-0.015613784	Eh

Report data

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