Coumaphos_CONF5_water

Title:	Coumaphos_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385480
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_CONF5_water
Cl	5.889969	-0.041684	-0.651012
S	-4.810118	0.477619	0.915511
P	-3.070869	-0.161516	0.439530
O	-1.912223	0.750965	1.112075
O	2.128688	-1.112930	-0.552917
O	-2.644866	-1.603139	0.954578
O	-2.716239	-0.228579	-1.111678
O	3.926959	-2.081377	-1.341048
C	2.185788	1.039211	0.481694
C	1.487739	-0.086908	0.058418
C	3.616361	1.098589	0.276926
C	-0.570845	0.785564	0.849519
C	0.120912	-0.239742	0.232117
C	1.447124	2.055955	1.099327
C	0.088653	1.938661	1.277908
C	4.201009	0.043558	-0.335465
C	4.358537	2.299597	0.746841
C	3.458596	-1.120845	-0.784731
C	-3.570144	-2.712890	0.993785
C	-3.232184	0.716566	-2.075660
C	-3.929740	-3.223766	-0.378599
C	-2.627223	2.090370	-1.927620
H	-0.345515	-1.155335	-0.102569
H	1.942496	2.953068	1.442974
H	-0.470784	2.731455	1.755517
H	5.422911	2.241595	0.544071
H	4.223299	2.428187	1.821637
H	3.968999	3.197014	0.264512
H	-4.460092	-2.411932	1.549472
H	-3.054066	-3.476579	1.571523
H	-4.319604	0.752119	-1.991400
H	-2.982579	0.283086	-3.041829
H	-3.042434	-3.475311	-0.958917
H	-4.523953	-4.130704	-0.265593
H	-4.529740	-2.509658	-0.943017
H	-2.979338	2.715611	-2.748523
H	-1.538826	2.058003	-1.975779
H	-2.925350	2.574621	-0.997385

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	1.720297
S2	P3	1.913123
P3	O4	1.620925
P3	O6	1.589034
P3	O7	1.592641
O4	C12	1.367270
O5	C18	1.349984
O5	C10	1.355458
O6	C19	1.445415
O7	C20	1.445254
O8	C18	1.204771
C9	C11	1.446373
C9	C10	1.390891
C9	C14	1.400308
C10	C13	1.386270
C11	C17	1.487974
C11	C16	1.352748
C12	C13	1.382377
C12	C15	1.395739
C13	H23	1.080685
C14	C15	1.375170
C14	H24	1.080879
C15	H25	1.081482
C16	C18	1.452188
C17	H26	1.085068
C17	H28	1.090751
C17	H27	1.090876
C19	H30	1.087814
C19	H29	1.091500
C19	C21	1.507893
C20	H32	1.087975
C20	H31	1.091259
C20	C22	1.508387
C21	H34	1.090136
C21	H33	1.089659
C21	H35	1.090192
C22	H37	1.089943
C22	H38	1.090282
C22	H36	1.090318

Solvation input


CPCM Dielectric	-0.03640962Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2119.24417951	Eh
Nuclear Repulsion	2325.33151100	Eh
Electronic Energy	-4444.57569051	Eh
One Electron Energy	-7537.77053652	Eh
Two Electron Energy	3093.19484601	Eh
Potential Energy	-4232.50039768	Eh
Kinetic Energy	2113.25621817	Eh
Virial Ratio	2.00283352
Dispersion correction	-0.019339992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.60949	22.83586	-0.77364
y	4.54997	-2.51277	2.03720
z	-3.62770	3.90219	0.27449
μ [Debye]			5.58273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24417951	Eh
Final Single Point Energy	-2119.2635195
CPCM Dielectric	-0.03640962	Eh
Nuclear Repulsion	2325.331511	Eh
Dispersion correction	-0.019339992	Eh

Report data

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