bixlozone_CONF16_gas

Title:	bixlozone_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369795
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_CONF16_gas
Cl	-1.147687	2.856760	-0.680672
Cl	-3.919643	-0.743943	2.130657
O	1.814959	1.365116	-0.447100
O	2.125975	-1.819307	-1.691183
N	1.603510	0.389506	-1.421046
C	3.189506	-0.448772	0.048781
C	3.115812	1.073700	0.038036
C	2.268223	-0.763313	-1.121437
C	4.587413	-1.004021	-0.155835
C	2.535921	-1.034955	1.304845
C	0.290339	0.436172	-2.008620
C	-0.795815	0.181313	-0.995186
C	-1.472998	1.197484	-0.328311
C	-1.118035	-1.132026	-0.661899
C	-2.436154	0.923253	0.631656
C	-2.070893	-1.433766	0.293928
C	-2.724420	-0.394769	0.936189
H	3.208428	1.534946	1.020956
H	3.875278	1.498971	-0.631069
H	5.226625	-0.764886	0.695132
H	4.557775	-2.087758	-0.257825
H	5.056019	-0.598899	-1.052943
H	3.141046	-0.805635	2.183636
H	1.535316	-0.633223	1.473187
H	2.453852	-2.118783	1.226853
H	0.278105	-0.340072	-2.773129
H	0.161752	1.392231	-2.513898
H	-0.600535	-1.939644	-1.164454
H	-2.950724	1.729851	1.133812
H	-2.304321	-2.461162	0.533652

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	1.727189
Cl2	C17	1.725466
O3	N5	1.394667
O3	C7	1.418626
O4	C8	1.208291
N5	C8	1.364038
N5	C11	1.439388
C6	C8	1.522205
C6	C7	1.524292
C6	C9	1.517996
C6	C10	1.532475
C7	H18	1.089705
C7	H19	1.097882
C9	H20	1.090836
C9	H21	1.088929
C9	H22	1.090192
C10	H23	1.091347
C10	H25	1.089725
C10	H24	1.091301
C11	H26	1.089577
C11	H27	1.088985
C11	C12	1.507227
C12	C13	1.391367
C12	C14	1.392755
C13	C15	1.387231
C14	H28	1.082873
C14	C16	1.382964
C15	H29	1.080529
C15	C17	1.383120
C16	H30	1.080509
C16	C17	1.385320

Total SCF energy

	Value	Units
Total Energy	-1590.75327857	Eh
Nuclear Repulsion	1478.03914605	Eh
Electronic Energy	-3068.79242462	Eh
One Electron Energy	-5120.26499376	Eh
Two Electron Energy	2051.47256914	Eh
Potential Energy	-3177.36128757	Eh
Kinetic Energy	1586.60800900	Eh
Virial Ratio	2.00261266
Dispersion correction	-0.016067516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.24864	-28.61731	0.63133
y	-9.43400	9.71379	0.27979
z	-1.16116	1.54284	0.38168
μ [Debye]			2.00550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.75327857	Eh
Final Single Point Energy	-1590.76934609
Nuclear Repulsion	1478.03914605	Eh
Dispersion correction	-0.016067516	Eh

Report data

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