bixlozone_CONF19_gas

Title:	bixlozone_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369793
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_CONF19_gas
Cl	-0.364100	1.707175	-1.059969
Cl	-4.661148	-1.430708	-0.486085
O	1.717024	-1.349052	0.696596
O	2.774080	1.864627	0.023681
N	1.744266	0.025170	0.904264
C	3.333935	-0.416890	-0.705777
C	2.998172	-1.631629	0.151828
C	2.612713	0.669830	0.085719
C	4.821904	-0.138740	-0.813510
C	2.680627	-0.499916	-2.088472
C	0.621466	0.550205	1.618840
C	-0.699989	0.074278	1.070674
C	-1.226249	0.534348	-0.132626
C	-1.435441	-0.874848	1.768899
C	-2.441379	0.080190	-0.619206
C	-2.651817	-1.348626	1.308821
C	-3.146034	-0.862229	0.110872
H	2.918225	-2.566191	-0.403386
H	3.732996	-1.755309	0.958596
H	5.293076	-0.071803	0.167689
H	5.323971	-0.927931	-1.375421
H	4.997765	0.804337	-1.329039
H	3.157919	-1.280339	-2.683125
H	1.616328	-0.727917	-2.025164
H	2.788186	0.444211	-2.621672
H	0.713057	1.636006	1.565665
H	0.690824	0.268039	2.672851
H	-1.040735	-1.257355	2.701771
H	-2.831947	0.458012	-1.553191
H	-3.204969	-2.087440	1.871008

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	1.725917
Cl2	C17	1.724847
O3	C7	1.420550
O3	N5	1.390091
O4	C8	1.207240
N5	C8	1.356393
N5	C11	1.430720
C6	C9	1.517572
C6	C7	1.524406
C6	C10	1.531519
C6	C8	1.525643
C7	H19	1.098243
C7	H18	1.089982
C9	H22	1.089078
C9	H20	1.090521
C9	H21	1.091163
C10	H23	1.091091
C10	H25	1.089609
C10	H24	1.090287
C11	C12	1.507725
C11	H27	1.093329
C11	H26	1.090954
C12	C13	1.391598
C12	C14	1.388974
C13	C15	1.385482
C14	C16	1.384091
C14	H28	1.082753
C15	H29	1.080565
C15	C17	1.384813
C16	H30	1.080684
C16	C17	1.384166

Total SCF energy

	Value	Units
Total Energy	-1590.75195795	Eh
Nuclear Repulsion	1480.87884723	Eh
Electronic Energy	-3071.63080518	Eh
One Electron Energy	-5126.05859984	Eh
Two Electron Energy	2054.42779466	Eh
Potential Energy	-3177.35853372	Eh
Kinetic Energy	1586.60657577	Eh
Virial Ratio	2.00261273
Dispersion correction	-0.015940823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.19857	-28.89770	0.30087
y	-5.76698	4.59517	-1.17181
z	0.56826	-0.18593	0.38234
μ [Debye]			3.22502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.75195795	Eh
Final Single Point Energy	-1590.76789878
Nuclear Repulsion	1480.87884723	Eh
Dispersion correction	-0.015940823	Eh

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