chlozolinate_CONF3_gas

Title:	chlozolinate_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397523
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_CONF3_gas
Cl	3.687938	-2.679795	-0.387331
Cl	4.040679	2.663940	-0.140414
O	-2.335148	-0.297400	1.548774
O	-2.840530	-0.761381	-1.080431
O	-0.996323	2.014510	-0.677709
O	-4.557803	0.651601	-0.763141
O	-0.573594	-1.529554	2.152490
N	-0.369488	0.235912	0.666397
C	-2.608665	0.776454	0.659676
C	-1.241963	1.136247	0.094710
C	-3.260959	1.932419	1.381733
C	-3.478717	0.226632	-0.478882
C	-1.042632	-0.638519	1.525552
C	1.012403	0.151065	0.380272
C	1.760227	1.317468	0.298727
C	1.594962	-1.090076	0.160514
C	-3.495244	-1.438834	-2.165425
C	2.947282	-1.145349	-0.127902
C	3.105311	1.222346	-0.014720
C	3.719508	0.000059	-0.225546
C	-4.501734	-2.455487	-1.675133
H	-3.425861	2.757051	0.692004
H	-4.222203	1.634151	1.795302
H	-2.625415	2.282905	2.194344
H	1.314089	2.285012	0.470178
H	1.018260	-2.000099	0.218813
H	-3.959420	-0.707387	-2.828618
H	-2.683965	-1.922360	-2.706723
H	4.772311	-0.058675	-0.460407
H	-4.884969	-3.018054	-2.526729
H	-4.045698	-3.164593	-0.985200
H	-5.349385	-1.982521	-1.182888

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	1.723485
Cl2	C19	1.723051
O3	C9	1.420728
O3	C13	1.336974
O4	C17	1.436943
O4	C12	1.321103
O5	C10	1.195122
O6	C12	1.194081
O7	C13	1.186167
N8	C10	1.377912
N8	C14	1.413750
N8	C13	1.398535
C9	C10	1.522009
C9	C12	1.534799
C9	C11	1.510996
C11	H22	1.087629
C11	H24	1.089538
C11	H23	1.088114
C14	C15	1.387943
C14	C16	1.388560
C15	H25	1.079155
C15	C19	1.384395
C16	H26	1.078947
C16	C18	1.383838
C17	C21	1.512280
C17	H28	1.088565
C17	H27	1.091008
C18	C20	1.384856
C19	C20	1.384078
C20	H29	1.080279
C21	H31	1.089407
C21	H32	1.088354
C21	H30	1.090214

Total SCF energy

	Value	Units
Total Energy	-1853.45371497	Eh
Nuclear Repulsion	1967.94925253	Eh
Electronic Energy	-3821.40296750	Eh
One Electron Energy	-6456.16847852	Eh
Two Electron Energy	2634.76551102	Eh
Potential Energy	-3701.94671087	Eh
Kinetic Energy	1848.49299590	Eh
Virial Ratio	2.00268366
Dispersion correction	-0.016300925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.09328	32.61360	-0.47968
y	-3.62992	3.44649	-0.18344
z	-4.30572	3.84800	-0.45772
μ [Debye]			1.74858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.45371497	Eh
Final Single Point Energy	-1853.4700159
Nuclear Repulsion	1967.94925253	Eh
Dispersion correction	-0.016300925	Eh

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