chlozolinate_CONF24_gas

Title:	chlozolinate_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397525
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_CONF24_gas
Cl	3.575341	-1.931983	-1.857193
Cl	4.464122	1.846845	1.840861
O	-2.210172	0.527001	1.578262
O	-4.113588	-0.525582	-1.123636
O	-0.940063	0.730415	-1.654172
O	-2.857274	-1.749253	0.271742
O	-0.384844	0.212778	2.833695
N	-0.258795	0.415968	0.533278
C	-2.522543	0.618504	0.201394
C	-1.159244	0.610403	-0.485444
C	-3.308324	1.879340	-0.094377
C	-3.196422	-0.702461	-0.197261
C	-0.898858	0.356097	1.775769
C	1.136389	0.268398	0.365740
C	2.004342	1.053918	1.108674
C	1.606233	-0.658978	-0.551191
C	-4.760147	-1.694572	-1.653460
C	2.973592	-0.787172	-0.720720
C	3.366259	0.888221	0.923470
C	3.868747	-0.024114	0.010307
C	-5.684220	-1.243262	-2.756878
H	-4.278704	1.858963	0.398647
H	-2.762240	2.752079	0.262328
H	-3.464367	1.988854	-1.164351
H	1.634594	1.775174	1.822341
H	0.925125	-1.276111	-1.118412
H	-4.004698	-2.389497	-2.025278
H	-5.307150	-2.197895	-0.853550
H	4.934266	-0.139091	-0.126416
H	-6.195788	-2.108071	-3.178109
H	-6.443093	-0.553653	-2.388659
H	-5.134947	-0.755224	-3.561351

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	1.721704
Cl2	C19	1.722170
O3	C9	1.414819
O3	C13	1.337072
O4	C17	1.437112
O4	C12	1.315542
O5	C10	1.195144
O6	C12	1.196143
O7	C13	1.184887
N8	C10	1.373466
N8	C14	1.412935
N8	C13	1.398946
C9	C10	1.526564
C9	C11	1.514807
C9	C12	1.535574
C11	H24	1.086824
C11	H23	1.089550
C11	H22	1.088635
C14	C15	1.386483
C14	C16	1.386197
C15	H25	1.079928
C15	C19	1.384404
C16	C18	1.383779
C16	H26	1.080047
C17	H28	1.091972
C17	H27	1.091729
C17	C21	1.508351
C18	C20	1.384904
C19	C20	1.385177
C20	H29	1.080390
C21	H31	1.089511
C21	H32	1.089522
C21	H30	1.089510

Total SCF energy

	Value	Units
Total Energy	-1853.45267491	Eh
Nuclear Repulsion	1944.23516630	Eh
Electronic Energy	-3797.68784121	Eh
One Electron Energy	-6408.97882410	Eh
Two Electron Energy	2611.29098290	Eh
Potential Energy	-3701.95472732	Eh
Kinetic Energy	1848.50205241	Eh
Virial Ratio	2.00267818
Dispersion correction	-0.015938242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.27694	37.84520	-1.43175
y	-0.77442	1.15393	0.37951
z	-11.15235	10.01546	-1.13689
μ [Debye]			4.74605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.45267491	Eh
Final Single Point Energy	-1853.46861315
Nuclear Repulsion	1944.2351663	Eh
Dispersion correction	-0.015938242	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License