Coumaphos_CONF46_water

Title:	Coumaphos_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385482
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_CONF46_water
Cl	6.242749	-0.316050	0.374266
S	-3.207147	2.117063	0.990455
P	-3.050937	0.489910	-0.004326
O	-1.655080	0.220030	-0.791444
O	2.898149	-0.199673	-1.656794
O	-3.157971	-0.875560	0.806109
O	-4.070251	0.431938	-1.212125
O	4.992768	-0.414271	-2.259118
C	2.243288	0.004564	0.634257
C	1.926492	-0.059005	-0.721266
C	3.630708	-0.071063	1.037191
C	-0.398298	0.153457	-0.262204
C	0.625354	0.016514	-1.183903
C	1.182379	0.141438	1.533863
C	-0.125830	0.213952	1.104893
C	4.554651	-0.211265	0.058995
C	3.962157	0.011623	2.485687
C	4.211099	-0.285838	-1.351430
C	-4.038827	-1.033535	1.939990
C	-4.158220	-0.669144	-2.152274
C	-5.493464	-1.064126	1.542601
C	-5.591926	-0.797500	-2.593865
H	0.414196	-0.033059	-2.244142
H	1.379105	0.191728	2.595374
H	-0.908254	0.322812	1.841630
H	5.028645	-0.046879	2.676463
H	3.474906	-0.797091	3.031755
H	3.593144	0.949345	2.903001
H	-3.841057	-0.235043	2.657287
H	-3.737419	-1.976381	2.391106
H	-3.813031	-1.595110	-1.690408
H	-3.503777	-0.440517	-2.993636
H	-5.692825	-1.844454	0.807776
H	-6.091562	-1.279466	2.428678
H	-5.833222	-0.107916	1.144204
H	-5.663664	-1.592521	-3.335886
H	-5.953627	0.121643	-3.054510
H	-6.245445	-1.054436	-1.760320

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	1.720480
S2	P3	1.913535
P3	O4	1.625056
P3	O7	1.581499
P3	O6	1.591468
O4	C12	1.365294
O5	C18	1.350744
O5	C10	1.356141
O6	C19	1.444489
O7	C20	1.450517
O8	C18	1.204740
C9	C14	1.397696
C9	C11	1.446724
C9	C10	1.393500
C10	C13	1.383003
C11	C16	1.352847
C11	C17	1.488233
C12	C13	1.384249
C12	C15	1.395297
C13	H23	1.082198
C14	H24	1.080757
C14	C15	1.378653
C15	H25	1.080194
C16	C18	1.453578
C17	H28	1.090708
C17	H26	1.084995
C17	H27	1.090698
C19	H30	1.087801
C19	C21	1.508252
C19	H29	1.091429
C20	C22	1.505653
C20	H32	1.090163
C20	H31	1.090820
C21	H33	1.090241
C21	H34	1.090516
C21	H35	1.090180
C22	H37	1.089883
C22	H38	1.089908
C22	H36	1.089862

Solvation input


CPCM Dielectric	-0.03917983Eh
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	-2119.24544341	Eh
Nuclear Repulsion	2277.93048788	Eh
Electronic Energy	-4397.17593128	Eh
One Electron Energy	-7442.80101829	Eh
Two Electron Energy	3045.62508700	Eh
Potential Energy	-4232.49128158	Eh
Kinetic Energy	2113.24583817	Eh
Virial Ratio	2.00283905
Dispersion correction	-0.018635773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.68579	37.78587	-2.89992
y	-9.10295	7.25063	-1.85232
z	6.49968	-4.18713	2.31255
μ [Debye]			10.53804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24544341	Eh
Final Single Point Energy	-2119.26407918
CPCM Dielectric	-0.03917983	Eh
Nuclear Repulsion	2277.93048788	Eh
Dispersion correction	-0.018635773	Eh

Report data

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