Coumaphos_CONF143_water

Title:	Coumaphos_CONF143_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385509
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_CONF143_water
Cl	5.952402	-0.371962	0.650706
S	-3.000105	1.423522	1.632427
P	-3.042274	0.206250	0.155320
O	-1.858488	0.419564	-0.948907
O	2.333811	-1.573786	-0.224268
O	-2.940236	-1.308280	0.609053
O	-4.294287	0.211442	-0.818206
O	4.225349	-2.642564	0.042201
C	2.155091	0.797347	0.033385
C	1.586173	-0.443304	-0.241089
C	3.570547	0.868708	0.328923
C	-0.541567	0.539508	-0.584512
C	0.243837	-0.594473	-0.545321
C	1.318766	1.919639	-0.005932
C	-0.019954	1.799775	-0.307878
C	4.265309	-0.291494	0.326312
C	4.176216	2.198197	0.607996
C	3.655714	-1.580962	0.047239
C	-3.046624	-2.426990	-0.309410
C	-4.815034	1.431530	-1.398593
C	-2.332634	-3.603574	0.300205
C	-6.060407	1.874127	-0.676938
H	-0.163969	-1.572349	-0.768021
H	1.721725	2.900627	0.202274
H	-0.656634	2.672483	-0.344214
H	3.679624	2.669257	1.457202
H	4.041236	2.859414	-0.249048
H	5.237390	2.140231	0.826804
H	-2.608647	-2.169144	-1.274864
H	-4.104657	-2.642695	-0.459662
H	-5.024741	1.192045	-2.439573
H	-4.055876	2.215687	-1.386749
H	-2.767446	-3.885776	1.259042
H	-2.422507	-4.457754	-0.370779
H	-1.271234	-3.399828	0.442546
H	-6.461584	2.758142	-1.172983
H	-5.850297	2.135866	0.359466
H	-6.829707	1.102633	-0.696221

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	1.719881
S2	P3	1.914517
P3	O7	1.585975
P3	O6	1.584325
P3	O4	1.632841
O4	C12	1.371660
O5	C18	1.349517
O5	C10	1.355446
O6	C19	1.451346
O7	C20	1.447978
O8	C18	1.204786
C9	C11	1.447740
C9	C14	1.400187
C9	C10	1.392199
C10	C13	1.384657
C11	C17	1.487366
C11	C16	1.352320
C12	C13	1.379967
C12	C15	1.391718
C13	H23	1.082655
C14	H24	1.080770
C14	C15	1.377574
C15	H25	1.080880
C16	C18	1.453346
C17	H28	1.085047
C17	H26	1.090712
C17	H27	1.090849
C19	H29	1.091059
C19	H30	1.090201
C19	C21	1.505245
C20	H32	1.091496
C20	H31	1.088563
C20	C22	1.505866
C21	H35	1.090112
C21	H33	1.089985
C21	H34	1.089917
C22	H37	1.089397
C22	H38	1.089678
C22	H36	1.090177

Solvation input


CPCM Dielectric	-0.04030440Eh
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	-2119.24569323	Eh
Nuclear Repulsion	2305.81585957	Eh
Electronic Energy	-4425.06155280	Eh
One Electron Energy	-7498.78118084	Eh
Two Electron Energy	3073.71962804	Eh
Potential Energy	-4232.50780824	Eh
Kinetic Energy	2113.26211501	Eh
Virial Ratio	2.00283144
Dispersion correction	-0.018833054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.13540	29.28082	-1.85458
y	4.61809	-2.46436	2.15373
z	-6.29185	4.44634	-1.84550
μ [Debye]			8.61362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24569323	Eh
Final Single Point Energy	-2119.26452628
CPCM Dielectric	-0.0403044	Eh
Nuclear Repulsion	2305.81585957	Eh
Dispersion correction	-0.018833054	Eh

Report data

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