bixlozone_CONF22_gas

Title:	bixlozone_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369791
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_CONF22_gas
Cl	-1.856256	2.917807	0.787594
Cl	-4.645882	-1.630360	0.329742
O	2.126742	-0.276307	1.398934
O	2.441027	0.632587	-1.914021
N	1.799588	0.463316	0.269420
C	3.626772	-0.814779	-0.313927
C	3.491889	-0.620531	1.193090
C	2.572267	0.176371	-0.803257
C	5.002910	-0.462947	-0.851105
C	3.212914	-2.220886	-0.752673
C	0.635265	1.278458	0.352827
C	-0.674229	0.524250	0.352894
C	-1.872584	1.204022	0.546072
C	-0.748547	-0.846639	0.147222
C	-3.098123	0.559590	0.542338
C	-1.958902	-1.519045	0.136414
C	-3.128775	-0.808693	0.337667
H	3.695476	-1.515066	1.781849
H	4.140729	0.193371	1.542007
H	5.752839	-1.164880	-0.483503
H	5.009722	-0.503498	-1.939300
H	5.308239	0.541472	-0.555919
H	2.250769	-2.517268	-0.331908
H	3.137867	-2.279835	-1.838149
H	3.953736	-2.952628	-0.426652
H	0.674446	1.950523	-0.507091
H	0.707250	1.904397	1.245528
H	0.158018	-1.412701	-0.010970
H	-4.010506	1.117991	0.693842
H	-1.990213	-2.586969	-0.025599

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	1.730797
Cl2	C17	1.725344
O3	C7	1.422845
O3	N5	1.389199
O4	C8	1.207954
N5	C11	1.423749
N5	C8	1.352777
C6	C7	1.525459
C6	C10	1.530004
C6	C8	1.527679
C6	C9	1.518585
C7	H19	1.097804
C7	H18	1.090082
C9	H21	1.088972
C9	H22	1.090513
C9	H20	1.090979
C10	H25	1.091125
C10	H24	1.089663
C10	H23	1.091150
C11	C12	1.511160
C11	H26	1.092092
C11	H27	1.092656
C12	C13	1.391209
C12	C14	1.388222
C13	C15	1.384649
C14	C16	1.384632
C14	H28	1.080422
C15	H29	1.080374
C15	C17	1.383845
C16	H30	1.080597
C16	C17	1.383367

Total SCF energy

	Value	Units
Total Energy	-1590.75279884	Eh
Nuclear Repulsion	1433.45722582	Eh
Electronic Energy	-3024.21002466	Eh
One Electron Energy	-5030.78081756	Eh
Two Electron Energy	2006.57079290	Eh
Potential Energy	-3177.34863641	Eh
Kinetic Energy	1586.59583757	Eh
Virial Ratio	2.00262005
Dispersion correction	-0.014987769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.45426	-35.44997	1.00429
y	-10.57993	9.94412	-0.63581
z	-3.87391	4.67731	0.80340
μ [Debye]			3.64667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.75279884	Eh
Final Single Point Energy	-1590.7677866
Nuclear Repulsion	1433.45722582	Eh
Dispersion correction	-0.014987769	Eh

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