Coumaphos_CONF148_water

Title:	Coumaphos_CONF148_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385507
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_CONF148_water
Cl	5.858496	0.167609	-1.151419
S	-4.472450	-0.687187	1.832400
P	-2.997207	-0.309219	0.672947
O	-1.703334	0.182824	1.518923
O	2.671268	-1.263210	0.610418
O	-2.370155	-1.503654	-0.165297
O	-3.220972	0.792883	-0.457060
O	4.678144	-2.076641	0.288976
C	2.032617	0.910284	-0.158744
C	1.737734	-0.288478	0.486344
C	3.358441	1.102151	-0.709749
C	-0.479755	0.421738	0.930711
C	0.491071	-0.554172	1.026698
C	1.019160	1.872819	-0.232230
C	-0.228162	1.639897	0.306529
C	4.246947	0.094198	-0.555282
C	3.665805	2.377804	-1.412596
C	3.926130	-1.150173	0.125492
C	-3.182556	-2.513609	-0.805945
C	-3.981268	2.003080	-0.241711
C	-3.983254	-1.983126	-1.970936
C	-4.828293	2.268980	-1.458791
H	0.293768	-1.495963	1.522171
H	1.208467	2.820386	-0.716699
H	-0.992290	2.403859	0.260217
H	3.524684	3.224740	-0.739643
H	2.983584	2.517531	-2.252270
H	4.681566	2.414027	-1.792712
H	-3.831552	-2.973504	-0.057962
H	-2.467381	-3.263926	-1.137912
H	-3.271867	2.812969	-0.064966
H	-4.605649	1.898888	0.647921
H	-4.786227	-1.316248	-1.655955
H	-3.352414	-1.460691	-2.690013
H	-4.443992	-2.827508	-2.483702
H	-4.222115	2.379037	-2.357930
H	-5.378522	3.198545	-1.311258
H	-5.554946	1.471688	-1.619722

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	1.719843
S2	P3	1.914036
P3	O7	1.594244
P3	O4	1.622310
P3	O6	1.588245
O4	C12	1.378484
O5	C10	1.355353
O5	C18	1.350040
O6	C19	1.445833
O7	C20	1.445338
O8	C18	1.204407
C9	C14	1.399632
C9	C11	1.448526
C9	C10	1.392884
C10	C13	1.384465
C11	C17	1.488542
C11	C16	1.352506
C12	C13	1.379897
C12	C15	1.391694
C13	H23	1.082309
C14	H24	1.080940
C14	C15	1.378523
C15	H25	1.081515
C16	C18	1.454248
C17	H28	1.085159
C17	H26	1.090909
C17	H27	1.090872
C19	H30	1.088418
C19	H29	1.091869
C19	C21	1.509879
C20	H31	1.091059
C20	H32	1.091857
C20	C22	1.506465
C21	H34	1.089940
C21	H33	1.090277
C21	H35	1.090041
C22	H36	1.089961
C22	H37	1.090233
C22	H38	1.090687

Solvation input


CPCM Dielectric	-0.04009187Eh
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	-2119.24442500	Eh
Nuclear Repulsion	2305.36378806	Eh
Electronic Energy	-4424.60821306	Eh
One Electron Energy	-7497.72817098	Eh
Two Electron Energy	3073.11995792	Eh
Potential Energy	-4232.48106350	Eh
Kinetic Energy	2113.23663850	Eh
Virial Ratio	2.00284293
Dispersion correction	-0.018787842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.95943	31.09754	-1.86189
y	11.12924	-7.95401	3.17523
z	-14.33291	12.09586	-2.23705
μ [Debye]			10.94837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.244425	Eh
Final Single Point Energy	-2119.26321284
CPCM Dielectric	-0.04009187	Eh
Nuclear Repulsion	2305.36378806	Eh
Dispersion correction	-0.018787842	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License