Coumaphos_CONF92_octanol

Title:	Coumaphos_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385528
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_CONF92_octanol
Cl	5.986404	-0.535067	0.270535
S	-2.641879	0.565380	2.149107
P	-2.954109	0.288094	0.283542
O	-1.851610	0.897535	-0.746981
O	2.152828	-1.190021	0.700430
O	-3.065724	-1.256897	-0.075043
O	-4.191336	1.028084	-0.390696
O	3.926627	-2.249272	1.422022
C	2.295014	0.789763	-0.624286
C	1.547132	-0.184860	0.029994
C	3.739836	0.714532	-0.577875
C	-0.496535	0.818803	-0.645194
C	0.160012	-0.193083	0.032137
C	1.591768	1.796011	-1.297947
C	0.216528	1.818541	-1.307550
C	4.287935	-0.310181	0.113420
C	4.533621	1.755804	-1.285926
C	3.493193	-1.321869	0.793073
C	-3.331394	-1.759242	-1.407900
C	-5.438187	1.218384	0.311483
C	-2.076707	-2.295810	-2.047264
C	-6.174790	-0.071878	0.575749
H	-0.359516	-0.991783	0.544074
H	2.128531	2.576835	-1.818299
H	-0.315846	2.602683	-1.828991
H	4.297280	1.750034	-2.351217
H	5.604215	1.614123	-1.178646
H	4.285582	2.748118	-0.905970
H	-3.790122	-0.988787	-2.029512
H	-4.066571	-2.551723	-1.273655
H	-6.018940	1.869614	-0.339583
H	-5.244295	1.757928	1.240915
H	-1.595373	-3.046808	-1.420680
H	-2.342885	-2.773567	-2.991332
H	-1.356096	-1.509488	-2.269543
H	-5.657618	-0.706399	1.296570
H	-6.338662	-0.639810	-0.340658
H	-7.152340	0.165915	0.997983

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	1.720481
S2	P3	1.911729
P3	O4	1.627544
P3	O7	1.591513
P3	O6	1.589981
O4	C12	1.361171
O5	C18	1.350017
O5	C10	1.351555
O6	C19	1.448944
O7	C20	1.443574
O8	C18	1.201465
C9	C14	1.400325
C9	C11	1.447524
C9	C10	1.391869
C10	C13	1.387146
C11	C16	1.352161
C11	C17	1.488515
C12	C15	1.395224
C12	C13	1.383382
C13	H23	1.081624
C14	H24	1.081003
C14	C15	1.375458
C15	H25	1.081759
C16	C18	1.455011
C17	H27	1.085244
C17	H28	1.091136
C17	H26	1.091208
C19	H30	1.089281
C19	C21	1.506961
C19	H29	1.091070
C20	H32	1.092037
C20	C22	1.509038
C20	H31	1.088697
C21	H33	1.090086
C21	H35	1.089491
C21	H34	1.091039
C22	H37	1.090506
C22	H38	1.091069
C22	H36	1.090718

Solvation input


CPCM Dielectric	-0.03286014Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2119.25387333	Eh
Nuclear Repulsion	2317.66568287	Eh
Electronic Energy	-4436.91955619	Eh
One Electron Energy	-7522.68523132	Eh
Two Electron Energy	3085.76567513	Eh
Potential Energy	-4232.50614584	Eh
Kinetic Energy	2113.25227252	Eh
Virial Ratio	2.00283998
Dispersion correction	-0.019551809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.97169	29.66852	-2.30317
y	2.20050	-0.35360	1.84689
z	-14.38821	10.99197	-3.39624
μ [Debye]			11.43811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25387333	Eh
Final Single Point Energy	-2119.27342514
CPCM Dielectric	-0.03286014	Eh
Nuclear Repulsion	2317.66568287	Eh
Dispersion correction	-0.019551809	Eh

Report data

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