chlozolinate_CONF14_gas

Title:	chlozolinate_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397527
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_gas
Cl	4.421022	-0.959042	2.053856
Cl	3.043410	0.788186	-2.824445
O	-2.391458	-0.842197	1.501154
O	-2.947239	-0.225368	-1.114292
O	-1.026601	2.105141	0.245936
O	-4.672689	0.870369	-0.189473
O	-0.653071	-2.251436	1.507986
N	-0.442158	-0.063673	0.790532
C	-2.652061	0.494006	1.086790
C	-1.290269	1.008979	0.641986
C	-3.247181	1.311710	2.207953
C	-3.569798	0.417035	-0.140715
C	-1.114294	-1.181687	1.286861
C	0.918910	-0.075632	0.413830
C	1.261299	0.315318	-0.871249
C	1.880936	-0.469240	1.330278
C	-3.655448	-0.438819	-2.345330
C	3.207135	-0.471690	0.933500
C	2.597777	0.311212	-1.229995
C	3.584350	-0.080914	-0.340556
C	-2.738496	-1.197265	-3.272349
H	-3.393039	2.339074	1.881365
H	-4.211046	0.908453	2.510183
H	-2.582697	1.316232	3.070883
H	0.503482	0.611615	-1.581561
H	1.607084	-0.770924	2.330468
H	-4.569621	-1.000462	-2.143435
H	-3.944464	0.525306	-2.768450
H	4.624219	-0.083391	-0.633432
H	-3.249082	-1.377463	-4.217830
H	-1.830041	-0.635306	-3.487754
H	-2.456434	-2.163306	-2.855236

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	1.722275
Cl2	C19	1.722894
O3	C9	1.423042
O3	C13	1.338777
O4	C12	1.322162
O4	C17	1.436167
O5	C10	1.194968
O6	C12	1.193423
O7	C13	1.185743
N8	C10	1.375478
N8	C14	1.412287
N8	C13	1.395731
C9	C10	1.522342
C9	C12	1.534580
C9	C11	1.509905
C11	H22	1.087847
C11	H24	1.089132
C11	H23	1.087656
C14	C15	1.386182
C14	C16	1.385748
C15	C19	1.383795
C15	H25	1.080103
C16	H26	1.079995
C16	C18	1.384284
C17	H27	1.091749
C17	C21	1.508445
C17	H28	1.091832
C18	C20	1.384997
C19	C20	1.384988
C20	H29	1.080329
C21	H32	1.089393
C21	H30	1.089543
C21	H31	1.089719

Total SCF energy

	Value	Units
Total Energy	-1853.45372248	Eh
Nuclear Repulsion	1978.83226660	Eh
Electronic Energy	-3832.28598909	Eh
One Electron Energy	-6477.82889468	Eh
Two Electron Energy	2645.54290559	Eh
Potential Energy	-3701.96060990	Eh
Kinetic Energy	1848.50688742	Eh
Virial Ratio	2.00267612
Dispersion correction	-0.016682988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.34801	28.07504	-0.27297
y	0.22683	-0.16340	0.06343
z	-6.41872	5.87930	-0.53943
μ [Debye]			1.54510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.45372248	Eh
Final Single Point Energy	-1853.47040547
Nuclear Repulsion	1978.8322666	Eh
Dispersion correction	-0.016682988	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License