Coumaphos_CONF39_gas

Title:	Coumaphos_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385603
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClO5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Coumaphos_CONF39_gas
Cl	6.031428	-0.384704	0.481936
S	-3.152755	1.023727	1.615081
P	-2.937929	0.147767	-0.073501
O	-1.759909	0.713685	-1.035314
O	2.467893	-1.317745	-0.849593
O	-2.584020	-1.402499	-0.049424
O	-4.156659	0.206532	-1.091094
O	4.381433	-2.397716	-0.826291
C	2.226187	0.856628	0.111032
C	1.699376	-0.253814	-0.546619
C	3.633916	0.857125	0.456647
C	-0.455073	0.747824	-0.624780
C	0.365731	-0.322789	-0.917899
C	1.358136	1.915477	0.396964
C	0.027812	1.869225	0.041830
C	4.358584	-0.234993	0.136604
C	4.203970	2.054600	1.140579
C	3.787317	-1.405885	-0.538126
C	-3.001585	-2.270537	1.013625
C	-4.974151	1.371915	-1.259576
C	-4.479639	-2.579114	0.958555
C	-6.427290	0.978689	-1.153282
H	-0.014160	-1.193219	-1.434948
H	1.729373	2.790428	0.911528
H	-0.638109	2.688200	0.272577
H	5.263837	1.946943	1.345433
H	3.693737	2.232683	2.088516
H	4.067843	2.944991	0.524957
H	-2.732219	-1.823304	1.972831
H	-2.408439	-3.174194	0.881333
H	-4.746634	1.790564	-2.240967
H	-4.727977	2.122739	-0.504768
H	-4.768355	-2.977590	-0.013212
H	-4.721019	-3.326267	1.715023
H	-5.082658	-1.695374	1.166140
H	-6.660039	0.607099	-0.155891
H	-6.687581	0.210189	-1.880169
H	-7.057225	1.847810	-1.343375

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	C16	1.714665
S2	P3	1.914358
P3	O7	1.588789
P3	O6	1.590332
P3	O4	1.622676
O4	C12	1.368320
O5	C10	1.346982
O5	C18	1.358551
O6	C19	1.434547
O7	C20	1.433456
O8	C18	1.191529
C9	C11	1.449535
C9	C14	1.398725
C9	C10	1.393957
C10	C13	1.386079
C11	C17	1.492203
C11	C16	1.349182
C12	C13	1.380525
C12	C15	1.391074
C13	H23	1.081344
C14	H24	1.080802
C14	C15	1.377687
C15	H25	1.080470
C16	C18	1.467172
C17	H26	1.084838
C17	H27	1.091163
C17	H28	1.091017
C19	C21	1.510926
C19	H29	1.092086
C19	H30	1.088999
C20	C22	1.509151
C20	H31	1.090944
C20	H32	1.092737
C21	H35	1.089826
C21	H34	1.090296
C21	H33	1.089253
C22	H36	1.089514
C22	H38	1.090103
C22	H37	1.089361

Total SCF energy

	Value	Units
Total Energy	-2119.23232517	Eh
Nuclear Repulsion	2296.46015050	Eh
Electronic Energy	-4415.69247567	Eh
One Electron Energy	-7480.17709474	Eh
Two Electron Energy	3064.48461907	Eh
Potential Energy	-4232.57155675	Eh
Kinetic Energy	2113.33923158	Eh
Virial Ratio	2.00278852
Dispersion correction	-0.018244290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.25622	36.61771	-1.63851
y	4.81023	-3.49449	1.31574
z	2.45554	-2.17744	0.27810
μ [Debye]			5.38790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.23232517	Eh
Final Single Point Energy	-2119.25056946
Nuclear Repulsion	2296.4601505	Eh
Dispersion correction	-0.018244290	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License