Coumaphos_CONF71_water

Title:	Coumaphos_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385469
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_CONF71_water
Cl	5.873999	-0.442244	0.093550
S	-2.978343	-0.855869	1.726726
P	-3.103293	0.029262	0.027775
O	-1.977148	1.163279	-0.270566
O	2.257441	0.072139	1.497571
O	-2.975852	-0.861482	-1.279638
O	-4.416348	0.874500	-0.259003
O	4.166599	-0.402468	2.458270
C	2.048828	0.340780	-0.869093
C	1.492925	0.327900	0.407550
C	3.468101	0.095999	-1.019324
C	-0.652671	0.845733	-0.452324
C	0.149671	0.578651	0.638787
C	1.196402	0.609240	-1.946771
C	-0.144692	0.851880	-1.748257
C	4.179929	-0.144639	0.104726
C	4.060441	0.122980	-2.384024
C	3.583192	-0.174597	1.429544
C	-3.233158	-2.285078	-1.299837
C	-5.151141	1.564698	0.775245
C	-1.950800	-3.062663	-1.159646
C	-4.444018	2.807939	1.252625
H	-0.244516	0.584647	1.646163
H	1.587136	0.629967	-2.954133
H	-0.794551	1.063574	-2.586113
H	3.896705	1.096181	-2.848661
H	3.577446	-0.621347	-3.018665
H	5.127122	-0.075444	-2.382393
H	-3.709088	-2.476264	-2.259936
H	-3.943615	-2.550306	-0.515879
H	-5.341518	0.876415	1.600466
H	-6.105927	1.810654	0.315005
H	-2.169370	-4.127308	-1.245858
H	-1.237584	-2.802270	-1.941805
H	-1.483938	-2.893533	-0.189422
H	-4.215609	3.481825	0.427234
H	-3.520819	2.578720	1.785660
H	-5.098439	3.337737	1.945140

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	1.720048
S2	P3	1.919767
P3	O4	1.625793
P3	O7	1.587697
P3	O6	1.587134
O4	C12	1.374085
O5	C10	1.355745
O5	C18	1.350230
O6	C19	1.446803
O7	C20	1.444286
O8	C18	1.204394
C9	C10	1.392484
C9	C14	1.400032
C9	C11	1.448041
C10	C13	1.385885
C11	C17	1.487952
C11	C16	1.352070
C12	C13	1.380438
C12	C15	1.391949
C13	H23	1.081770
C14	H24	1.080685
C14	C15	1.377249
C15	H25	1.081265
C16	C18	1.453319
C17	H28	1.084981
C17	H27	1.090906
C17	H26	1.090787
C19	H29	1.088509
C19	C21	1.506232
C19	H30	1.090727
C20	C22	1.507834
C20	H31	1.091314
C20	H32	1.088086
C21	H33	1.090263
C21	H35	1.089908
C21	H34	1.090071
C22	H37	1.090396
C22	H38	1.090197
C22	H36	1.089754

Solvation input


CPCM Dielectric	-0.03583280Eh
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	-2119.24362680	Eh
Nuclear Repulsion	2324.91938886	Eh
Electronic Energy	-4444.16301566	Eh
One Electron Energy	-7537.41263419	Eh
Two Electron Energy	3093.24961853	Eh
Potential Energy	-4232.50948643	Eh
Kinetic Energy	2113.26585963	Eh
Virial Ratio	2.00282869
Dispersion correction	-0.018881920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.31480	25.23889	-2.07591
y	0.48769	0.02714	0.51483
z	-11.85666	8.22322	-3.63344
μ [Debye]			10.71673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.2436268	Eh
Final Single Point Energy	-2119.26250872
CPCM Dielectric	-0.0358328	Eh
Nuclear Repulsion	2324.91938886	Eh
Dispersion correction	-0.018881920	Eh

Report data

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