bixlozone_CONF38_gas

Title:	bixlozone_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369788
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H13Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
bixlozone_CONF38_gas
Cl	-0.476830	1.003419	-1.597124
Cl	-4.606232	-1.794821	0.337843
O	1.853104	-1.067703	0.930976
O	2.674019	1.822739	-0.763969
N	1.782098	0.296750	0.681097
C	3.395555	-0.529192	-0.741503
C	3.145344	-1.429765	0.463262
C	2.599735	0.702324	-0.319565
C	4.861194	-0.198769	-0.961038
C	2.758530	-1.092252	-2.014850
C	0.663756	0.970859	1.263437
C	-0.649981	0.278361	1.002799
C	-1.244687	0.238726	-0.254648
C	-1.314497	-0.358107	2.043144
C	-2.457320	-0.395093	-0.470327
C	-2.527318	-0.999726	1.859752
C	-3.091771	-1.009996	0.596009
H	3.121677	-2.494411	0.230063
H	3.893879	-1.250994	1.246671
H	4.969792	0.551621	-1.742911
H	5.328084	0.195355	-0.057676
H	5.416924	-1.086280	-1.267734
H	1.710632	-1.353917	-1.867725
H	2.810734	-0.365054	-2.824385
H	3.289261	-1.990573	-2.333959
H	0.675489	1.979528	0.847333
H	0.807237	1.062450	2.343737
H	-0.866537	-0.352238	3.028851
H	-2.900888	-0.404271	-1.455571
H	-3.024529	-1.486216	2.686660

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	C13	1.725283
Cl2	C17	1.725164
O3	N5	1.388961
O3	C7	1.421172
O4	C8	1.207619
N5	C8	1.354380
N5	C11	1.429766
C6	C8	1.525776
C6	C9	1.518378
C6	C10	1.531094
C6	C7	1.524827
C7	H18	1.090144
C7	H19	1.098177
C9	H20	1.089130
C9	H21	1.090588
C9	H22	1.091134
C10	H25	1.091094
C10	H24	1.089444
C10	H23	1.090048
C11	C12	1.507777
C11	H27	1.093629
C11	H26	1.091189
C12	C14	1.388881
C12	C13	1.391553
C13	C15	1.385180
C14	H28	1.082738
C14	C16	1.384284
C15	H29	1.080529
C15	C17	1.384813
C16	H30	1.080587
C16	C17	1.384109

Total SCF energy

	Value	Units
Total Energy	-1590.75193518	Eh
Nuclear Repulsion	1478.53913414	Eh
Electronic Energy	-3069.29106933	Eh
One Electron Energy	-5121.36970934	Eh
Two Electron Energy	2052.07864001	Eh
Potential Energy	-3177.35767056	Eh
Kinetic Energy	1586.60573538	Eh
Virial Ratio	2.00261325
Dispersion correction	-0.015840219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.00192	-29.59879	0.40314
y	-3.23140	2.28890	-0.94250
z	0.74067	0.00009	0.74076
μ [Debye]			3.21469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.75193518	Eh
Final Single Point Energy	-1590.7677754
Nuclear Repulsion	1478.53913414	Eh
Dispersion correction	-0.015840219	Eh

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