Coumaphos_CONF9_water

Title:	Coumaphos_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385464
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_CONF9_water
Cl	6.068226	0.802099	0.096211
S	-2.485447	0.372962	1.698756
P	-2.822161	-0.203953	-0.097132
O	-1.672521	-1.151884	-0.747930
O	2.258245	1.470953	-0.494646
O	-4.098032	-1.107324	-0.371737
O	-2.953632	0.908873	-1.224006
O	4.001087	2.792880	-0.421504
C	2.429067	-0.889520	-0.157211
C	1.673425	0.250506	-0.416118
C	3.859663	-0.759551	0.017837
C	-0.328407	-1.014536	-0.532827
C	0.302582	0.211812	-0.612241
C	1.750309	-2.112024	-0.090150
C	0.386908	-2.179437	-0.266475
C	4.386804	0.482470	-0.075879
C	4.664203	-1.983225	0.285261
C	3.584646	1.666128	-0.335030
C	-4.542964	-2.113905	0.568667
C	-3.605558	2.174982	-0.983535
C	-5.748530	-1.622807	1.327761
C	-5.101250	2.039984	-0.838092
H	-0.232356	1.124204	-0.839684
H	2.296175	-3.022391	0.111428
H	-0.130218	-3.127223	-0.204788
H	4.318637	-2.469488	1.198376
H	5.723017	-1.772879	0.395134
H	4.543127	-2.700511	-0.527131
H	-3.734857	-2.385155	1.250135
H	-4.779412	-2.991315	-0.030925
H	-3.351277	2.780601	-1.850942
H	-3.162538	2.644446	-0.103373
H	-6.559212	-1.347444	0.653631
H	-6.109905	-2.420077	1.977589
H	-5.503550	-0.764577	1.953006
H	-5.384676	1.520171	0.077887
H	-5.541659	1.518508	-1.687449
H	-5.538240	3.037785	-0.794269

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	1.720162
S2	P3	1.916095
P3	O7	1.589186
P3	O6	1.587241
P3	O4	1.625972
O4	C12	1.368129
O5	C10	1.355608
O5	C18	1.350152
O6	C19	1.447594
O7	C20	1.444253
O8	C18	1.204355
C9	C11	1.447114
C9	C14	1.399902
C9	C10	1.392008
C10	C13	1.385342
C11	C16	1.352507
C11	C17	1.488683
C12	C15	1.392700
C12	C13	1.381442
C13	H23	1.081826
C14	H24	1.080450
C14	C15	1.376407
C15	H25	1.081445
C16	C18	1.453156
C17	H27	1.085083
C17	H26	1.090709
C17	H28	1.090477
C19	H30	1.088699
C19	H29	1.091335
C19	C21	1.506914
C20	C22	1.508798
C20	H31	1.088039
C20	H32	1.091489
C21	H33	1.089716
C21	H35	1.089727
C21	H34	1.090187
C22	H38	1.090178
C22	H36	1.090666
C22	H37	1.089635

Solvation input


CPCM Dielectric	-0.03706291Eh
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	-2119.24512469	Eh
Nuclear Repulsion	2301.39684327	Eh
Electronic Energy	-4420.64196795	Eh
One Electron Energy	-7490.45466408	Eh
Two Electron Energy	3069.81269612	Eh
Potential Energy	-4232.51248144	Eh
Kinetic Energy	2113.26735675	Eh
Virial Ratio	2.00282869
Dispersion correction	-0.018628240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.38388	35.26558	-2.11830
y	-10.59517	7.29778	-3.29739
z	2.08406	-2.18815	-0.10409
μ [Debye]			9.96529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24512469	Eh
Final Single Point Energy	-2119.26375293
CPCM Dielectric	-0.03706291	Eh
Nuclear Repulsion	2301.39684327	Eh
Dispersion correction	-0.018628240	Eh

Report data

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