Coumaphos_CONF77_water

Title:	Coumaphos_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385467
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_CONF77_water
Cl	5.916508	0.539174	0.069962
S	-2.382014	-1.317435	2.050658
P	-2.991424	-0.233305	0.595534
O	-2.036179	-0.225532	-0.730712
O	2.162623	1.050154	1.049340
O	-4.376043	-0.626361	-0.075960
O	-3.180530	1.294608	0.972002
O	4.037198	1.660064	2.000469
C	2.108350	-0.246738	-0.957504
C	1.459340	0.409371	0.084238
C	3.554332	-0.226665	-1.006832
C	-0.672799	-0.213967	-0.748479
C	0.079339	0.448732	0.203411
C	1.308954	-0.892567	-1.908859
C	-0.063268	-0.886948	-1.806887
C	4.201640	0.424268	-0.013066
C	4.243328	-0.913001	-2.133040
C	3.512115	1.085720	1.080941
C	-4.826827	-1.993605	-0.201865
C	-3.156956	2.406646	0.042343
C	-4.033476	-2.787078	-1.210634
C	-4.334890	2.435661	-0.898889
H	-0.367192	0.995409	1.023563
H	1.767208	-1.413990	-2.737323
H	-0.670516	-1.396721	-2.542612
H	5.324395	-0.847774	-2.066603
H	3.934658	-0.477898	-3.084597
H	3.967845	-1.968101	-2.158008
H	-5.867564	-1.907806	-0.507358
H	-4.800521	-2.467605	0.780633
H	-2.212948	2.400658	-0.504088
H	-3.158787	3.284304	0.685244
H	-3.010121	-2.970365	-0.882313
H	-4.512836	-3.757714	-1.340707
H	-4.008735	-2.295613	-2.182952
H	-5.281722	2.386024	-0.362085
H	-4.302472	1.634627	-1.636206
H	-4.311028	3.380246	-1.443129

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	1.720718
S2	P3	1.914185
P3	O7	1.584931
P3	O4	1.634467
P3	O6	1.588259
O4	C12	1.363545
O5	C18	1.350330
O5	C10	1.355224
O6	C19	1.445135
O7	C20	1.449638
O8	C18	1.204622
C9	C11	1.446962
C9	C14	1.400430
C9	C10	1.391733
C10	C13	1.385696
C11	C16	1.352883
C11	C17	1.487991
C12	C13	1.382381
C12	C15	1.394510
C13	H23	1.082079
C14	C15	1.376017
C14	H24	1.080847
C15	H25	1.081624
C16	C18	1.452520
C17	H26	1.085069
C17	H27	1.090895
C17	H28	1.090757
C19	H29	1.088035
C19	H30	1.091178
C19	C21	1.508847
C20	H31	1.090768
C20	H32	1.087938
C20	C22	1.508074
C21	H35	1.089749
C21	H34	1.090339
C21	H33	1.090250
C22	H37	1.089194
C22	H38	1.090416
C22	H36	1.089547

Solvation input


CPCM Dielectric	-0.04052998Eh
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	-2119.24357016	Eh
Nuclear Repulsion	2324.44993483	Eh
Electronic Energy	-4443.69350499	Eh
One Electron Energy	-7536.09840873	Eh
Two Electron Energy	3092.40490374	Eh
Potential Energy	-4232.48676839	Eh
Kinetic Energy	2113.24319822	Eh
Virial Ratio	2.00283941
Dispersion correction	-0.019456057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.03466	28.93536	-2.09931
y	-5.63126	4.62584	-1.00542
z	-18.60782	14.17043	-4.43740
μ [Debye]			12.73652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24357016	Eh
Final Single Point Energy	-2119.26302622
CPCM Dielectric	-0.04052998	Eh
Nuclear Repulsion	2324.44993483	Eh
Dispersion correction	-0.019456057	Eh

Report data

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