Coumaphos_CONF123_octanol

Title:	Coumaphos_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385582
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_CONF123_octanol
Cl	6.009396	0.686746	0.613013
S	-2.253522	-2.498924	-0.273886
P	-2.807235	-0.668579	-0.261831
O	-1.841627	0.380023	-1.052638
O	2.227665	-0.001989	1.345563
O	-4.138209	-0.265994	-1.032489
O	-2.927708	-0.086808	1.211391
O	4.031936	-0.200504	2.566886
C	2.287041	0.785918	-0.906347
C	1.585410	0.317727	0.200670
C	3.725610	0.920660	-0.820587
C	-0.488076	0.476620	-0.946513
C	0.208062	0.157507	0.204910
C	1.544141	1.105660	-2.049419
C	0.177524	0.952198	-2.076844
C	4.312387	0.582542	0.349846
C	4.470398	1.422305	-2.008599
C	3.564089	0.104334	1.503226
C	-5.152755	-1.223405	-1.401439
C	-3.298553	1.280634	1.513661
C	-6.030814	-1.606140	-0.237202
C	-4.686020	1.332304	2.098503
H	-0.276291	-0.197743	1.104748
H	2.043926	1.476674	-2.933330
H	-0.384763	1.199485	-2.967409
H	4.288645	0.779990	-2.871605
H	5.542491	1.468284	-1.844664
H	4.127478	2.423932	-2.274030
H	-4.677614	-2.102152	-1.841162
H	-5.729037	-0.728332	-2.181263
H	-3.222298	1.914146	0.628305
H	-2.557719	1.632600	2.230896
H	-6.530956	-0.739165	0.194594
H	-6.801451	-2.293795	-0.588602
H	-5.469712	-2.115214	0.547470
H	-4.772461	0.698351	2.980985
H	-5.443709	1.031339	1.375714
H	-4.904108	2.357065	2.401819

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	1.720452
S2	P3	1.912304
P3	O6	1.589805
P3	O7	1.588507
P3	O4	1.630135
O4	C12	1.361137
O5	C18	1.349886
O5	C10	1.351107
O6	C19	1.442936
O7	C20	1.448720
O8	C18	1.201324
C9	C14	1.400267
C9	C11	1.447408
C9	C10	1.391753
C10	C13	1.386642
C11	C17	1.489204
C11	C16	1.352237
C12	C13	1.382829
C12	C15	1.395294
C13	H23	1.081901
C14	H24	1.081081
C14	C15	1.375480
C15	H25	1.081861
C16	C18	1.455650
C17	H27	1.085529
C17	H28	1.091469
C17	H26	1.091046
C19	H29	1.091472
C19	H30	1.088726
C19	C21	1.507621
C20	C22	1.506577
C20	H32	1.089560
C20	H31	1.091333
C21	H35	1.090735
C21	H33	1.090062
C21	H34	1.090978
C22	H38	1.090733
C22	H36	1.090020
C22	H37	1.089540

Solvation input


CPCM Dielectric	-0.03258184Eh
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	-2119.25356250	Eh
Nuclear Repulsion	2300.37093448	Eh
Electronic Energy	-4419.62449698	Eh
One Electron Energy	-7488.13641333	Eh
Two Electron Energy	3068.51191634	Eh
Potential Energy	-4232.51076117	Eh
Kinetic Energy	2113.25719867	Eh
Virial Ratio	2.00283750
Dispersion correction	-0.018889265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.25877	35.65776	-2.60100
y	5.88420	-3.52722	2.35698
z	-5.93198	3.28344	-2.64855
μ [Debye]			11.17680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.2535625	Eh
Final Single Point Energy	-2119.27245177
CPCM Dielectric	-0.03258184	Eh
Nuclear Repulsion	2300.37093448	Eh
Dispersion correction	-0.018889265	Eh

Report data

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