chlozolinate_CONF20_gas

Title:	chlozolinate_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/270857
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2NO5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

32
chlozolinate_CONF20_gas
Cl	3.928432	-2.662437	0.154880
Cl	4.033781	2.667708	-0.421285
O	-2.193974	-0.188414	1.743788
O	-4.133063	-0.016946	-1.131764
O	-1.008235	1.438174	-1.091726
O	-2.837184	-1.691860	-0.396614
O	-0.339818	-1.021791	2.678590
N	-0.271935	0.180486	0.703412
C	-2.543451	0.482801	0.549189
C	-1.197922	0.802693	-0.097592
C	-3.356950	1.725918	0.842739
C	-3.202124	-0.553281	-0.372870
C	-0.879674	-0.425687	1.808575
C	1.115698	0.121936	0.443015
C	1.805160	1.295065	0.178039
C	1.754215	-1.109309	0.435764
C	-4.741074	-0.854005	-2.130081
C	3.111496	-1.145617	0.166999
C	3.159842	1.218764	-0.096024
C	3.830327	0.007320	-0.104246
C	-5.641905	0.016683	-2.969845
H	-4.318125	1.468376	1.284111
H	-2.820747	2.366443	1.542103
H	-3.533273	2.288701	-0.070251
H	1.304211	2.251670	0.186578
H	1.210313	-2.021266	0.634050
H	-3.961846	-1.319628	-2.736392
H	-5.300014	-1.652752	-1.638374
H	4.888638	-0.038309	-0.316683
H	-6.114366	-0.590860	-3.741115
H	-6.431811	0.472863	-2.374201
H	-5.081155	0.808317	-3.465610

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	C18	1.722868
Cl2	C19	1.723079
O3	C9	1.414118
O3	C13	1.337116
O4	C17	1.437700
O4	C12	1.315379
O5	C10	1.195040
O6	C12	1.195871
O7	C13	1.184783
N8	C14	1.413068
N8	C13	1.399349
N8	C10	1.373390
C9	C12	1.535418
C9	C10	1.526796
C9	C11	1.514362
C11	H23	1.089448
C11	H22	1.088575
C11	H24	1.086906
C14	C16	1.386983
C14	C15	1.386291
C15	C19	1.384231
C15	H25	1.079868
C16	C18	1.384111
C16	H26	1.080191
C17	C21	1.508243
C17	H28	1.091873
C17	H27	1.091611
C18	C20	1.385480
C19	C20	1.384635
C20	H29	1.080386
C21	H30	1.089580
C21	H32	1.089453
C21	H31	1.089423

Total SCF energy

	Value	Units
Total Energy	-1853.45266068	Eh
Nuclear Repulsion	1944.87924383	Eh
Electronic Energy	-3798.33190451	Eh
One Electron Energy	-6410.29878192	Eh
Two Electron Energy	2611.96687741	Eh
Potential Energy	-3701.95161756	Eh
Kinetic Energy	1848.49895689	Eh
Virial Ratio	2.00267985
Dispersion correction	-0.015918274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.09995	37.63648	-1.46347
y	3.70729	-2.93379	0.77350
z	-9.69963	8.82844	-0.87119
μ [Debye]			4.75460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.45266068	Eh
Nuclear Repulsion	1944.87924383	Eh
Dispersion correction	-0.015918274	Eh

Report data

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