chlozolinate_CONF22_gas

Title:	chlozolinate_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/270855
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2NO5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

32
chlozolinate_CONF22_gas
Cl	4.044168	-2.573395	0.220894
Cl	3.987650	2.750329	-0.416415
O	-2.177646	-0.292918	1.681734
O	-4.195385	-0.049944	-1.110887
O	-1.004359	1.398487	-1.121735
O	-2.807595	-1.714946	-0.538653
O	-0.315400	-1.102154	2.618543
N	-0.254815	0.137190	0.665447
C	-2.530773	0.414439	0.508398
C	-1.187655	0.751394	-0.133681
C	-3.332315	1.654894	0.845354
C	-3.205073	-0.591538	-0.435578
C	-0.859285	-0.501435	1.753912
C	1.137544	0.120069	0.423808
C	1.793988	1.312365	0.158788
C	1.816190	-1.089481	0.439950
C	-4.848666	-0.861999	-2.100713
C	3.178769	-1.083852	0.197442
C	3.155002	1.277180	-0.091156
C	3.865017	0.088586	-0.073580
C	-5.932947	-0.026006	-2.735765
H	-4.288636	1.392373	1.294068
H	-2.782048	2.274768	1.552610
H	-3.518228	2.241739	-0.050602
H	1.263438	2.252763	0.148580
H	1.300181	-2.017228	0.638229
H	-4.113952	-1.189516	-2.839043
H	-5.259979	-1.753951	-1.623957
H	4.928024	0.075312	-0.265938
H	-6.445458	-0.615802	-3.495007
H	-6.674828	0.292069	-2.003691
H	-5.523466	0.859580	-3.220803

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	1.722848
Cl2	C19	1.723155
O3	C9	1.414839
O3	C13	1.336699
O4	C17	1.437346
O4	C12	1.315327
O5	C10	1.195231
O6	C12	1.196101
O7	C13	1.185015
N8	C14	1.413275
N8	C13	1.399279
N8	C10	1.373333
C9	C12	1.535500
C9	C10	1.526358
C9	C11	1.514839
C11	H23	1.089609
C11	H22	1.088490
C11	H24	1.087055
C14	C16	1.387023
C14	C15	1.386623
C15	C19	1.384221
C15	H25	1.079785
C16	C18	1.384003
C16	H26	1.079951
C17	C21	1.509252
C17	H27	1.091881
C17	H28	1.091812
C18	C20	1.385280
C19	C20	1.384625
C20	H29	1.080353
C21	H31	1.089721
C21	H32	1.089587
C21	H30	1.089484

Total SCF energy

	Value	Units
Total Energy	-1853.45282191	Eh
Nuclear Repulsion	1941.59015862	Eh
Electronic Energy	-3795.04298052	Eh
One Electron Energy	-6403.71908180	Eh
Two Electron Energy	2608.67610128	Eh
Potential Energy	-3701.94752317	Eh
Kinetic Energy	1848.49470126	Eh
Virial Ratio	2.00268225
Dispersion correction	-0.015865529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.08992	38.55743	-1.53249
y	3.28004	-2.49975	0.78029
z	-9.01291	8.23327	-0.77964
μ [Debye]			4.79938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.45282191	Eh
Nuclear Repulsion	1941.59015862	Eh
Dispersion correction	-0.015865529	Eh

Report data

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