Coumaphos_CONF17_water

Title:	Coumaphos_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385501
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_CONF17_water
Cl	5.958073	0.566779	0.520760
S	-2.523888	-0.442481	1.814379
P	-2.962860	-0.120560	-0.024773
O	-1.820996	-0.517096	-1.113947
O	2.515428	-1.295064	0.544357
O	-4.201622	-0.907293	-0.634542
O	-3.246757	1.384203	-0.452667
O	4.471812	-1.786592	1.395509
C	2.120825	0.724161	-0.675237
C	1.673858	-0.482849	-0.142698
C	3.505777	1.104296	-0.487157
C	-0.519197	-0.099943	-0.954910
C	0.362545	-0.911475	-0.269568
C	1.194755	1.510966	-1.369726
C	-0.116954	1.111921	-1.507961
C	4.294855	0.255612	0.209987
C	3.976939	2.394460	-1.058860
C	3.814039	-1.000259	0.762837
C	-4.585489	-2.225488	-0.180259
C	-3.918983	2.320816	0.420724
C	-3.634958	-3.299754	-0.644547
C	-5.376393	1.989132	0.619578
H	0.045090	-1.855989	0.151034
H	1.502794	2.451241	-1.803704
H	-0.820768	1.727316	-2.050437
H	3.401966	3.221955	-0.641098
H	3.820644	2.407831	-2.138135
H	5.027966	2.580689	-0.866453
H	-5.579520	-2.377462	-0.596000
H	-4.670248	-2.216269	0.907852
H	-3.801806	3.283475	-0.072990
H	-3.388703	2.360436	1.373725
H	-3.522590	-3.296324	-1.728242
H	-2.649997	-3.206286	-0.187092
H	-4.040234	-4.269275	-0.353822
H	-5.840811	2.793447	1.190522
H	-5.516842	1.065800	1.181639
H	-5.902879	1.906857	-0.330781

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	1.720378
S2	P3	1.918022
P3	O7	1.589969
P3	O4	1.627081
P3	O6	1.589119
O4	C12	1.376223
O5	C18	1.349457
O5	C10	1.356458
O6	C19	1.446155
O7	C20	1.446355
O8	C18	1.204682
C9	C11	1.448437
C9	C14	1.399637
C9	C10	1.392929
C10	C13	1.385409
C11	C17	1.487737
C11	C16	1.352375
C12	C13	1.380488
C12	C15	1.391502
C13	H23	1.081568
C14	H24	1.080436
C14	C15	1.378015
C15	H25	1.080900
C16	C18	1.453974
C17	H28	1.084601
C17	H26	1.090810
C17	H27	1.090615
C19	H29	1.088133
C19	H30	1.091446
C19	C21	1.507687
C20	C22	1.507847
C20	H32	1.091319
C20	H31	1.088208
C21	H33	1.089511
C21	H35	1.090294
C21	H34	1.090023
C22	H36	1.090222
C22	H37	1.090037
C22	H38	1.089559

Solvation input


CPCM Dielectric	-0.03653652Eh
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	-2119.24516354	Eh
Nuclear Repulsion	2313.48401826	Eh
Electronic Energy	-4432.72918180	Eh
One Electron Energy	-7514.68072054	Eh
Two Electron Energy	3081.95153874	Eh
Potential Energy	-4232.50030358	Eh
Kinetic Energy	2113.25514005	Eh
Virial Ratio	2.00283450
Dispersion correction	-0.018797139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.39103	32.68833	-2.70270
y	5.49877	-3.03427	2.46451
z	-6.40908	4.30649	-2.10259
μ [Debye]			10.72364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24516354	Eh
Final Single Point Energy	-2119.26396067
CPCM Dielectric	-0.03653652	Eh
Nuclear Repulsion	2313.48401826	Eh
Dispersion correction	-0.018797139	Eh

Report data

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