chlozolinate_CONF14_water

Title:	chlozolinate_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397498
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_CONF14_water
Cl	4.417619	-0.863132	2.171101
Cl	3.181949	0.858737	-2.755737
O	-2.365452	-0.887681	1.359978
O	-3.040690	-0.290226	-1.117090
O	-0.975651	2.137057	0.338025
O	-4.501853	1.199085	-0.296567
O	-0.635907	-2.298242	1.268318
N	-0.411429	-0.061748	0.737040
C	-2.624705	0.479963	1.045536
C	-1.255140	1.014236	0.654240
C	-3.209117	1.211808	2.228196
C	-3.522588	0.510770	-0.199583
C	-1.090097	-1.202251	1.134471
C	0.963624	-0.045322	0.404519
C	1.337826	0.345981	-0.870641
C	1.896042	-0.413176	1.360753
C	-3.731993	-0.396210	-2.382867
C	3.234167	-0.393402	1.007178
C	2.687650	0.368993	-1.177024
C	3.651844	-0.000510	-0.253810
C	-2.962029	-1.367103	-3.236805
H	-3.369603	2.258247	1.980373
H	-4.161819	0.773537	2.517863
H	-2.526372	1.162005	3.074687
H	0.594588	0.610890	-1.609993
H	1.586166	-0.699168	2.356363
H	-4.749593	-0.744072	-2.201469
H	-3.778749	0.590574	-2.845146
H	4.702036	0.016010	-0.509738
H	-3.464595	-1.464922	-4.198510
H	-1.946263	-1.019624	-3.424676
H	-2.916909	-2.356294	-2.782088

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	1.725086
Cl2	C19	1.725258
O3	C9	1.427073
O3	C13	1.332793
O4	C17	1.446141
O4	C12	1.309824
O5	C10	1.199514
O6	C12	1.200893
O7	C13	1.193901
N8	C10	1.369834
N8	C14	1.414783
N8	C13	1.385384
C9	C10	1.521272
C9	C12	1.535404
C9	C11	1.508582
C11	H22	1.087293
C11	H24	1.088654
C11	H23	1.087947
C14	C15	1.385344
C14	C16	1.385317
C15	C19	1.384350
C15	H25	1.081305
C16	H26	1.081228
C16	C18	1.384191
C17	H27	1.090607
C17	C21	1.504888
C17	H28	1.090702
C18	C20	1.385247
C19	C20	1.385109
C20	H29	1.081053
C21	H32	1.089634
C21	H30	1.089503
C21	H31	1.089871

Solvation input


CPCM Dielectric	-0.03609728Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1853.46774539	Eh
Nuclear Repulsion	1973.75456018	Eh
Electronic Energy	-3827.22230556	Eh
One Electron Energy	-6467.34941118	Eh
Two Electron Energy	2640.12710561	Eh
Potential Energy	-3701.91054458	Eh
Kinetic Energy	1848.44279919	Eh
Virial Ratio	2.00271848
Dispersion correction	-0.016524623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.24979	28.92027	-0.32952
y	-0.75093	0.69332	-0.05761
z	-6.43481	5.90409	-0.53072
μ [Debye]			1.59460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.46774539	Eh
Final Single Point Energy	-1853.48427001
CPCM Dielectric	-0.03609728	Eh
Nuclear Repulsion	1973.75456018	Eh
Dispersion correction	-0.016524623	Eh

Report data

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