Coumaphos_CONF3_water

Title:	Coumaphos_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385492
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_CONF3_water
Cl	6.093153	0.205128	0.387428
S	-3.223487	1.637892	0.840117
P	-3.193605	-0.035477	-0.092331
O	-1.790005	-0.444170	-0.797042
O	2.759359	0.046066	-1.656848
O	-3.470314	-1.363156	0.734375
O	-4.179516	-0.194655	-1.327650
O	4.858282	0.233019	-2.253588
C	2.094383	-0.132935	0.633347
C	1.784598	-0.086216	-0.723968
C	3.478973	-0.039630	1.041780
C	-0.536234	-0.320062	-0.272037
C	0.485498	-0.167885	-1.191473
C	1.032434	-0.280570	1.531061
C	-0.271391	-0.379084	1.095779
C	4.407308	0.085724	0.066057
C	3.802254	-0.088545	2.493692
C	4.071539	0.128111	-1.347260
C	-4.581516	-1.455067	1.658390
C	-4.598590	0.921120	-2.144380
C	-4.100070	-1.315753	3.079222
C	-3.501694	1.413161	-3.054204
H	0.276589	-0.124154	-2.252707
H	1.226625	-0.327555	2.593204
H	-1.059589	-0.517655	1.822385
H	3.437890	-1.019445	2.930129
H	3.305474	0.728600	3.018682
H	4.867175	-0.017447	2.690038
H	-5.023723	-2.434914	1.483858
H	-5.340166	-0.705470	1.423561
H	-4.965378	1.719774	-1.497906
H	-5.440179	0.538559	-2.717510
H	-3.694548	-0.322224	3.268021
H	-4.940487	-1.470876	3.755953
H	-3.337742	-2.057907	3.316629
H	-3.106965	0.611600	-3.677909
H	-2.679161	1.864613	-2.498958
H	-3.911149	2.178989	-3.713006

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	1.720352
S2	P3	1.915859
P3	O7	1.588512
P3	O6	1.588314
P3	O4	1.622880
O4	C12	1.364908
O5	C10	1.355700
O5	C18	1.350701
O6	C19	1.448110
O7	C20	1.444862
O8	C18	1.204741
C9	C10	1.393002
C9	C14	1.398364
C9	C11	1.446587
C10	C13	1.383073
C11	C16	1.352610
C11	C17	1.488271
C12	C15	1.394470
C12	C13	1.382916
C13	H23	1.082485
C14	C15	1.378091
C14	H24	1.080771
C15	H25	1.080932
C16	C18	1.453273
C17	H26	1.090786
C17	H28	1.085202
C17	H27	1.090931
C19	C21	1.506639
C19	H30	1.092058
C19	H29	1.089086
C20	H31	1.091013
C20	C22	1.507669
C20	H32	1.087705
C21	H33	1.089584
C21	H34	1.090105
C21	H35	1.090091
C22	H37	1.090260
C22	H36	1.089642
C22	H38	1.090030

Solvation input


CPCM Dielectric	-0.03622234Eh
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	-2119.24465150	Eh
Nuclear Repulsion	2294.17257059	Eh
Electronic Energy	-4413.41722209	Eh
One Electron Energy	-7475.65266318	Eh
Two Electron Energy	3062.23544109	Eh
Potential Energy	-4232.50740178	Eh
Kinetic Energy	2113.26275027	Eh
Virial Ratio	2.00283065
Dispersion correction	-0.018585738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.65302	30.50572	-3.14730
y	-1.91064	1.11504	-0.79560
z	8.87953	-6.51972	2.35981
μ [Debye]			10.20118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.2446515	Eh
Final Single Point Energy	-2119.26323724
CPCM Dielectric	-0.03622234	Eh
Nuclear Repulsion	2294.17257059	Eh
Dispersion correction	-0.018585738	Eh

Report data

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