chlozolinate_CONF9_water

Title:	chlozolinate_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397488
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_CONF9_water
Cl	4.135961	2.483614	0.641159
Cl	3.445589	-2.458006	-1.322804
O	-2.329213	-0.466490	1.632916
O	-3.041932	-0.690324	-0.933001
O	-1.061048	2.074259	-0.382054
O	-4.579097	0.890759	-0.529811
O	-0.535477	-1.725482	2.054689
N	-0.407255	0.170626	0.741903
C	-2.637848	0.712239	0.893025
C	-1.292710	1.123683	0.311754
C	-3.231587	1.774621	1.785422
C	-3.556286	0.317485	-0.271282
C	-1.039054	-0.779967	1.528838
C	0.964357	0.115128	0.398982
C	1.456477	-1.018032	-0.230772
C	1.773715	1.202771	0.683343
C	-3.731877	-1.166080	-2.111704
C	3.106712	1.137580	0.314455
C	2.800274	-1.051154	-0.559302
C	3.641513	0.019035	-0.302214
C	-2.856518	-2.202295	-2.764535
H	-4.175315	1.436073	2.208951
H	-2.544925	2.009457	2.597099
H	-3.412248	2.684183	1.216491
H	0.805743	-1.848664	-0.466263
H	1.376529	2.071995	1.188872
H	-4.692643	-1.584917	-1.811438
H	-3.913618	-0.325051	-2.781393
H	4.686944	-0.018151	-0.574519
H	-1.895443	-1.784132	-3.062354
H	-2.681427	-3.056163	-2.111152
H	-3.354096	-2.565706	-3.662662

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	1.725658
Cl2	C19	1.725862
O3	C9	1.425516
O3	C13	1.331770
O4	C17	1.446274
O4	C12	1.310767
O5	C10	1.199430
O6	C12	1.200676
O7	C13	1.193360
N8	C10	1.370174
N8	C14	1.414918
N8	C13	1.386385
C9	C10	1.522024
C9	C12	1.534591
C9	C11	1.509157
C11	H24	1.087945
C11	H23	1.088794
C11	H22	1.088400
C14	C16	1.385240
C14	C15	1.386659
C15	H25	1.081138
C15	C19	1.383770
C16	H26	1.081141
C16	C18	1.384633
C17	H28	1.090341
C17	C21	1.505385
C17	H27	1.090255
C18	C20	1.384715
C19	C20	1.385309
C20	H29	1.080953
C21	H31	1.089338
C21	H30	1.089597
C21	H32	1.089166

Solvation input


CPCM Dielectric	-0.03577560Eh
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	-1853.46786214	Eh
Nuclear Repulsion	1972.51512881	Eh
Electronic Energy	-3825.98299095	Eh
One Electron Energy	-6464.85641842	Eh
Two Electron Energy	2638.87342747	Eh
Potential Energy	-3701.90751443	Eh
Kinetic Energy	1848.43965229	Eh
Virial Ratio	2.00272025
Dispersion correction	-0.016446003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.99749	28.66475	-0.33273
y	-2.91815	2.72810	-0.19005
z	-5.96790	5.40793	-0.55997
μ [Debye]			1.72467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.46786214	Eh
Final Single Point Energy	-1853.48430814
CPCM Dielectric	-0.0357756	Eh
Nuclear Repulsion	1972.51512881	Eh
Dispersion correction	-0.016446003	Eh

Report data

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