chlozolinate_CONF5_gas

Title:	chlozolinate_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397521
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
chlozolinate_CONF5_gas
Cl	3.569420	-2.593812	-0.716503
Cl	3.997643	2.715915	-0.123959
O	-2.315133	-0.278482	1.695274
O	-2.923749	-0.727923	-0.909322
O	-1.089986	2.091501	-0.536674
O	-4.640134	0.662689	-0.519247
O	-0.521951	-1.520814	2.177089
N	-0.399555	0.276908	0.723246
C	-2.638810	0.802656	0.831516
C	-1.299537	1.189139	0.218245
C	-3.280218	1.939736	1.591636
C	-3.545059	0.252565	-0.278882
C	-1.025268	-0.617497	1.596397
C	0.965976	0.200936	0.366318
C	1.721619	1.363922	0.326412
C	1.521766	-1.027990	0.037342
C	-3.622595	-1.397460	-1.971160
C	2.858146	-1.075252	-0.318916
C	3.049837	1.278782	-0.054828
C	3.638142	0.067644	-0.375848
C	-2.702475	-2.454687	-2.529397
H	-4.225143	1.625411	2.029777
H	-2.623219	2.284810	2.389147
H	-3.474409	2.772652	0.919734
H	1.293155	2.320675	0.583478
H	0.935817	-1.934076	0.062839
H	-4.540645	-1.837040	-1.576281
H	-3.903649	-0.669133	-2.734060
H	4.678352	0.015075	-0.662691
H	-1.790592	-2.018652	-2.936032
H	-2.428605	-3.187580	-1.771134
H	-3.207563	-2.983708	-3.336792

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	1.723372
Cl2	C19	1.722924
O3	C9	1.421163
O3	C13	1.337333
O4	C17	1.436720
O4	C12	1.320923
O5	C10	1.195019
O6	C12	1.193803
O7	C13	1.185965
N8	C10	1.377374
N8	C14	1.413451
N8	C13	1.397809
C9	C10	1.522867
C9	C12	1.535210
C9	C11	1.510675
C11	H24	1.087617
C11	H23	1.089379
C11	H22	1.087957
C14	C15	1.387489
C14	C16	1.388304
C15	H25	1.079370
C15	C19	1.384470
C16	H26	1.079342
C16	C18	1.383859
C17	H27	1.091776
C17	C21	1.508635
C17	H28	1.091544
C18	C20	1.384863
C19	C20	1.384201
C20	H29	1.080314
C21	H30	1.089499
C21	H32	1.089433
C21	H31	1.089541

Total SCF energy

	Value	Units
Total Energy	-1853.45426720	Eh
Nuclear Repulsion	1975.34420563	Eh
Electronic Energy	-3828.79847283	Eh
One Electron Energy	-6470.88753805	Eh
Two Electron Energy	2642.08906522	Eh
Potential Energy	-3701.94661663	Eh
Kinetic Energy	1848.49234943	Eh
Virial Ratio	2.00268431
Dispersion correction	-0.016360988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.58648	28.23281	-0.35366
y	-3.88350	3.70140	-0.18210
z	-5.36772	4.86442	-0.50330
μ [Debye]			1.63063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.4542672	Eh
Final Single Point Energy	-1853.47062819
Nuclear Repulsion	1975.34420563	Eh
Dispersion correction	-0.016360988	Eh

Report data

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