bromoxynil_CONF1_gas

Title:	bromoxynil_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375970
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H3Br2NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

14
bromoxynil_CONF1_gas
Br	2.820822	0.836285	0.000225
Br	-2.835749	0.821883	0.000186
O	0.076470	1.947683	0.000247
N	0.001628	-4.755795	0.000597
C	0.000706	0.623129	0.000024
C	0.001461	-2.178516	-0.000591
C	1.200665	-0.100245	-0.000077
C	-1.194338	-0.105476	-0.000093
C	1.206297	-1.479388	-0.000357
C	-1.203847	-1.486525	-0.000384
C	0.002712	-3.604512	0.000623
H	2.142528	-2.019718	-0.000192
H	-2.138750	-2.029018	-0.000246
H	-0.796495	2.357584	0.000271

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C7	1.871362
Br2	C8	1.885265
O3	H14	0.964410
O3	C5	1.326719
N4	C11	1.151284
C5	C8	1.399641
C5	C7	1.401132
C6	C10	1.389827
C6	C9	1.392986
C6	C11	1.425997
C7	C9	1.379155
C8	C10	1.381082
C9	H12	1.080965
C10	H13	1.080899

Total SCF energy

	Value	Units
Total Energy	-5546.96998322	Eh
Nuclear Repulsion	1110.88577714	Eh
Electronic Energy	-6657.85576037	Eh
One Electron Energy	-9915.17629427	Eh
Two Electron Energy	3257.32053390	Eh
Potential Energy	-11085.07250518	Eh
Kinetic Energy	5538.10252195	Eh
Virial Ratio	2.00160117
Dispersion correction	-0.005467468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63701	0.07891	-0.55810
y	-17.24946	18.72623	1.47677
z	-0.00199	0.00176	-0.00024
μ [Debye]			4.01277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-5546.96998322	Eh
Final Single Point Energy	-5546.97545069
Nuclear Repulsion	1110.88577714	Eh
Dispersion correction	-0.005467468	Eh

Report data

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