Coumaphos_CONF62_water

Title:	Coumaphos_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385475
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_CONF62_water
Cl	5.841077	-0.495696	0.769875
S	-3.194026	0.982050	1.482135
P	-3.084348	0.094194	-0.215126
O	-1.861567	0.585862	-1.177815
O	2.373942	-1.418819	-0.793566
O	-2.926842	-1.485019	-0.208694
O	-4.287050	0.254879	-1.234432
O	4.281015	-2.488299	-0.681343
C	2.068435	0.754404	0.156281
C	1.578433	-0.352541	-0.531555
C	3.448954	0.755250	0.592483
C	-0.567109	0.637513	-0.720186
C	0.268462	-0.431274	-0.975343
C	1.189046	1.819251	0.386318
C	-0.118511	1.768675	-0.043763
C	4.190273	-0.340115	0.311347
C	3.970395	1.945413	1.317995
C	3.665785	-1.489262	-0.407996
C	-2.819761	-2.286179	0.989005
C	-4.762225	1.554027	-1.662551
C	-1.392208	-2.396478	1.458829
C	-5.976461	1.976501	-0.875128
H	-0.081941	-1.305550	-1.508401
H	1.533030	2.698711	0.911847
H	-0.788537	2.597720	0.133983
H	3.859914	2.839181	0.702597
H	5.016960	1.848157	1.587584
H	3.398404	2.111772	2.231951
H	-3.218705	-3.259821	0.710548
H	-3.459872	-1.870166	1.767932
H	-5.000303	1.436783	-2.718641
H	-3.967106	2.298913	-1.587391
H	-0.989597	-1.427421	1.755343
H	-1.357453	-3.052944	2.328970
H	-0.747060	-2.823767	0.691463
H	-5.739947	2.127908	0.177439
H	-6.778613	1.242603	-0.953047
H	-6.345505	2.920524	-1.276653

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	1.720351
S2	P3	1.918596
P3	O4	1.632085
P3	O6	1.587061
P3	O7	1.584707
O4	C12	1.373941
O5	C10	1.355888
O5	C18	1.349994
O6	C19	1.444924
O7	C20	1.448055
O8	C18	1.204700
C9	C11	1.447793
C9	C14	1.400050
C9	C10	1.392317
C10	C13	1.385341
C11	C17	1.488206
C11	C16	1.352189
C12	C13	1.380431
C12	C15	1.392234
C13	H23	1.082262
C14	H24	1.080720
C14	C15	1.377401
C15	H25	1.080668
C16	C18	1.453644
C17	H27	1.085097
C17	H28	1.090947
C17	H26	1.090753
C19	H30	1.090659
C19	C21	1.506920
C19	H29	1.088427
C20	H32	1.092116
C20	H31	1.088923
C20	C22	1.507610
C21	H35	1.089790
C21	H34	1.090551
C21	H33	1.090453
C22	H37	1.090012
C22	H36	1.089385
C22	H38	1.090227

Solvation input


CPCM Dielectric	-0.03556584Eh
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	-2119.24339866	Eh
Nuclear Repulsion	2329.50870477	Eh
Electronic Energy	-4448.75210344	Eh
One Electron Energy	-7546.22838804	Eh
Two Electron Energy	3097.47628460	Eh
Potential Energy	-4232.50161012	Eh
Kinetic Energy	2113.25821145	Eh
Virial Ratio	2.00283221
Dispersion correction	-0.019630155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.25833	26.59510	-1.66323
y	8.36797	-5.88853	2.47944
z	3.43729	-2.98651	0.45078
μ [Debye]			7.67486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24339866	Eh
Final Single Point Energy	-2119.26302882
CPCM Dielectric	-0.03556584	Eh
Nuclear Repulsion	2329.50870477	Eh
Dispersion correction	-0.019630155	Eh

Report data

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