chlozolinate_CONF1_water

Title:	chlozolinate_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397503
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_CONF1_water
Cl	3.625797	-2.686778	-0.454577
Cl	3.982898	2.660444	-0.220770
O	-2.296597	-0.217248	1.769784
O	-3.063185	-1.091602	-0.634241
O	-1.117266	1.678487	-0.899177
O	-4.584901	0.560257	-0.646569
O	-0.462018	-1.239045	2.525326
N	-0.389036	0.227568	0.739683
C	-2.633811	0.729217	0.759272
C	-1.308826	0.980606	0.057424
C	-3.207074	1.985800	1.369074
C	-3.567456	0.058045	-0.253887
C	-0.992901	-0.493780	1.758667
C	0.984473	0.142826	0.412178
C	1.720570	1.312634	0.308515
C	1.550288	-1.099426	0.169912
C	-3.705203	-1.817744	-1.707849
C	2.891983	-1.151524	-0.166132
C	3.051833	1.216651	-0.058722
C	3.659655	-0.005330	-0.293881
C	-3.323270	-1.252205	-3.053986
H	-3.409572	2.723473	0.595702
H	-4.135525	1.767397	1.894169
H	-2.497144	2.415872	2.074369
H	1.271282	2.273456	0.518389
H	0.958592	-2.002156	0.229491
H	-3.342771	-2.836613	-1.594567
H	-4.784631	-1.821893	-1.556935
H	4.703070	-0.062926	-0.570798
H	-3.752138	-1.882762	-3.832878
H	-3.699966	-0.240783	-3.202263
H	-2.241798	-1.246075	-3.188453

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	1.725888
Cl2	C19	1.725595
O3	C9	1.425007
O3	C13	1.332748
O4	C17	1.446411
O4	C12	1.311734
O5	C10	1.199508
O6	C12	1.200671
O7	C13	1.193743
N8	C10	1.370605
N8	C14	1.414556
N8	C13	1.386840
C9	C10	1.520320
C9	C11	1.509798
C9	C12	1.532533
C11	H24	1.089222
C11	H23	1.088782
C11	H22	1.087783
C14	C15	1.386014
C14	C16	1.386373
C15	H25	1.081243
C15	C19	1.384318
C16	H26	1.081007
C16	C18	1.384119
C17	H27	1.087329
C17	H28	1.089934
C17	C21	1.509236
C18	C20	1.385424
C19	C20	1.384913
C20	H29	1.081071
C21	H32	1.089817
C21	H31	1.089431
C21	H30	1.090047

Solvation input


CPCM Dielectric	-0.03518222Eh
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	-1853.46681124	Eh
Nuclear Repulsion	1973.22481465	Eh
Electronic Energy	-3826.69162590	Eh
One Electron Energy	-6466.36300833	Eh
Two Electron Energy	2639.67138244	Eh
Potential Energy	-3701.90124702	Eh
Kinetic Energy	1848.43443577	Eh
Virial Ratio	2.00272251
Dispersion correction	-0.016660307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.02676	29.69860	-0.32816
y	-0.90963	0.69387	-0.21576
z	-7.23145	6.68023	-0.55122
μ [Debye]			1.72034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.46681124	Eh
Final Single Point Energy	-1853.48347155
CPCM Dielectric	-0.03518222	Eh
Nuclear Repulsion	1973.22481465	Eh
Dispersion correction	-0.016660307	Eh

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