bixlozone_CONF14_gas

Title:	bixlozone_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369796
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_CONF14_gas
Cl	-1.792563	2.823016	0.952856
Cl	-4.657896	-1.481232	-0.440310
O	1.961986	0.374452	-1.568932
O	2.777932	-0.270535	1.719954
N	1.814951	0.510832	-0.194893
C	3.699968	-0.780528	-0.504311
C	3.336061	0.045678	-1.735087
C	2.737186	-0.175866	0.516484
C	3.360924	-2.262128	-0.679983
C	5.143413	-0.603422	-0.063898
C	0.678199	1.239519	0.257406
C	-0.645935	0.537686	0.066336
C	-1.835938	1.194978	0.364528
C	-0.741099	-0.770096	-0.390754
C	-3.072567	0.590023	0.216499
C	-1.963098	-1.401867	-0.548726
C	-3.124952	-0.713401	-0.245976
H	3.938164	0.962211	-1.781945
H	3.430850	-0.489655	-2.679903
H	3.460433	-2.794799	0.265457
H	2.343400	-2.412342	-1.044367
H	4.040259	-2.722833	-1.399003
H	5.401211	0.448472	0.062862
H	5.317150	-1.103430	0.887788
H	5.826935	-1.031153	-0.798972
H	0.660846	2.212046	-0.241393
H	0.846775	1.432821	1.319166
H	0.158504	-1.318147	-0.632595
H	-3.977341	1.128214	0.460174
H	-2.009000	-2.420581	-0.906563

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	1.731623
Cl2	C17	1.725470
O3	C7	1.422597
O3	N5	1.388597
O4	C8	1.207875
N5	C11	1.423996
N5	C8	1.352083
C6	C10	1.519495
C6	C9	1.530016
C6	C7	1.526386
C6	C8	1.527936
C7	H19	1.090066
C7	H18	1.097614
C9	H20	1.089723
C9	H22	1.091208
C9	H21	1.091190
C10	H23	1.090417
C10	H24	1.088990
C10	H25	1.091096
C11	C12	1.510764
C11	H26	1.093120
C11	H27	1.092299
C12	C13	1.391782
C12	C14	1.388626
C13	C15	1.384606
C14	C16	1.384692
C14	H28	1.080802
C15	H29	1.080575
C15	C17	1.384031
C16	H30	1.080709
C16	C17	1.384033

Total SCF energy

	Value	Units
Total Energy	-1590.75290070	Eh
Nuclear Repulsion	1431.71206594	Eh
Electronic Energy	-3022.46496664	Eh
One Electron Energy	-5027.29731273	Eh
Two Electron Energy	2004.83234608	Eh
Potential Energy	-3177.33947387	Eh
Kinetic Energy	1586.58657317	Eh
Virial Ratio	2.00262597
Dispersion correction	-0.014917441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.59329	-35.72309	0.87020
y	-9.78705	9.62364	-0.16341
z	-6.01977	4.88710	-1.13267
μ [Debye]			3.65425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.7529007	Eh
Final Single Point Energy	-1590.76781814
Nuclear Repulsion	1431.71206594	Eh
Dispersion correction	-0.014917441	Eh

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