Coumaphos_CONF19_water

Title:	Coumaphos_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385500
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_CONF19_water
Cl	5.752065	0.975662	-0.374348
S	-3.420528	1.348574	0.896298
P	-3.121379	-0.308711	-0.022581
O	-1.902618	-1.223085	0.554147
O	2.341291	-0.651868	-1.390461
O	-4.280657	-1.392996	-0.003912
O	-2.776838	-0.240253	-1.572031
O	4.261754	-0.470133	-2.423959
C	1.981302	0.224971	0.804916
C	1.525376	-0.443236	-0.328166
C	3.347405	0.704040	0.834667
C	-0.623227	-0.726698	0.628377
C	0.230925	-0.923163	-0.437764
C	1.083425	0.395010	1.865521
C	-0.210332	-0.071383	1.784627
C	4.112263	0.469122	-0.255280
C	3.828791	1.419511	2.047275
C	3.623521	-0.233326	-1.430204
C	-5.191287	-1.543777	1.108485
C	-2.793481	0.979630	-2.348740
C	-4.541237	-2.176631	2.313033
C	-1.450713	1.663180	-2.326717
H	-0.090308	-1.443424	-1.330515
H	1.400845	0.901299	2.766027
H	-0.895506	0.059581	2.610439
H	3.214966	2.301841	2.233048
H	4.862771	1.738181	1.964891
H	3.740199	0.776299	2.924062
H	-5.990888	-2.172268	0.721912
H	-5.617502	-0.570026	1.356099
H	-3.579068	1.641285	-1.982340
H	-3.061226	0.667765	-3.356485
H	-5.308791	-2.358368	3.065690
H	-4.081712	-3.133699	2.067270
H	-3.788415	-1.529978	2.764620
H	-1.176478	1.980005	-1.320241
H	-1.498006	2.552936	-2.955579
H	-0.663439	1.018870	-2.717906

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	1.720381
S2	P3	1.918443
P3	O7	1.588770
P3	O6	1.587434
P3	O4	1.629133
O4	C12	1.374319
O5	C18	1.349396
O5	C10	1.355624
O6	C19	1.445479
O7	C20	1.446260
O8	C18	1.204561
C9	C14	1.399993
C9	C10	1.392208
C9	C11	1.447974
C10	C13	1.384899
C11	C17	1.487968
C11	C16	1.352102
C12	C13	1.380156
C12	C15	1.391702
C13	H23	1.082066
C14	H24	1.080738
C14	C15	1.377633
C15	H25	1.081009
C16	C18	1.453530
C17	H26	1.090779
C17	H28	1.091020
C17	H27	1.085105
C19	H30	1.091404
C19	H29	1.088026
C19	C21	1.507980
C20	H31	1.090497
C20	H32	1.088346
C20	C22	1.506901
C21	H34	1.089744
C21	H33	1.090257
C21	H35	1.090336
C22	H38	1.089938
C22	H37	1.090582
C22	H36	1.090219

Solvation input


CPCM Dielectric	-0.03508972Eh
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	-2119.24407312	Eh
Nuclear Repulsion	2338.72791789	Eh
Electronic Energy	-4457.97199101	Eh
One Electron Energy	-7564.77847870	Eh
Two Electron Energy	3106.80648769	Eh
Potential Energy	-4232.51111619	Eh
Kinetic Energy	2113.26704306	Eh
Virial Ratio	2.00282834
Dispersion correction	-0.019843883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.87569	23.99088	-1.88481
y	1.01036	-0.49765	0.51271
z	8.78196	-6.40464	2.37731
μ [Debye]			7.82072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24407312	Eh
Final Single Point Energy	-2119.26391701
CPCM Dielectric	-0.03508972	Eh
Nuclear Repulsion	2338.72791789	Eh
Dispersion correction	-0.019843883	Eh

Report data

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