Coumaphos_CONF34_octanol

Title:	Coumaphos_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385556
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_CONF34_octanol
Cl	5.961785	-0.446126	-0.552368
S	-4.681435	0.958829	0.952839
P	-3.013347	0.365369	0.227636
O	-1.777499	1.103647	0.976164
O	2.093966	-0.753237	-1.063366
O	-2.690305	-1.189910	0.304754
O	-2.689805	0.710370	-1.286446
O	3.801179	-1.682909	-2.069974
C	2.357280	0.759059	0.763279
C	1.551037	0.050207	-0.121775
C	3.794990	0.633504	0.659536
C	-0.432792	0.927132	0.847497
C	0.165230	0.120108	-0.103748
C	1.713362	1.563630	1.711685
C	0.342403	1.647938	1.758776
C	4.279910	-0.186390	-0.300245
C	4.652017	1.406768	1.600439
C	3.424298	-0.932150	-1.211084
C	-3.132677	-2.032178	1.392884
C	-3.677235	0.657059	-2.337021
C	-4.341067	-2.836342	0.986266
C	-4.072128	-0.751923	-2.704870
H	-0.390817	-0.450766	-0.833984
H	2.294084	2.132463	2.424287
H	-0.142941	2.273547	2.496029
H	4.453369	2.475187	1.502727
H	5.712226	1.245786	1.432310
H	4.428663	1.129756	2.631945
H	-3.343105	-1.431599	2.279808
H	-2.286432	-2.678593	1.622447
H	-3.205293	1.158842	-3.179668
H	-4.547123	1.245982	-2.039083
H	-5.201541	-2.196723	0.790419
H	-4.141090	-3.441230	0.101463
H	-4.606513	-3.513545	1.799074
H	-4.714242	-0.712781	-3.585523
H	-4.636718	-1.246260	-1.913876
H	-3.204126	-1.363189	-2.952299

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	1.720387
S2	P3	1.913278
P3	O6	1.590345
P3	O7	1.586238
P3	O4	1.622550
O4	C12	1.362332
O5	C18	1.350412
O5	C10	1.351624
O6	C19	1.445384
O7	C20	1.442764
O8	C18	1.201404
C9	C14	1.400514
C9	C11	1.446906
C9	C10	1.391337
C10	C13	1.387686
C11	C16	1.352240
C11	C17	1.489205
C12	C15	1.396753
C12	C13	1.383396
C13	H23	1.080893
C14	C15	1.374356
C14	H24	1.081023
C15	H25	1.081891
C16	C18	1.455286
C17	H27	1.085461
C17	H26	1.091113
C17	H28	1.091159
C19	C21	1.507390
C19	H30	1.089349
C19	H29	1.091609
C20	H32	1.091926
C20	H31	1.088379
C20	C22	1.508802
C21	H35	1.090744
C21	H34	1.090301
C21	H33	1.089901
C22	H36	1.090593
C22	H38	1.090089
C22	H37	1.090322

Solvation input


CPCM Dielectric	-0.02979116Eh
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	-2119.25353275	Eh
Nuclear Repulsion	2305.02499560	Eh
Electronic Energy	-4424.27852835	Eh
One Electron Energy	-7497.20548346	Eh
Two Electron Energy	3072.92695511	Eh
Potential Energy	-4232.51175904	Eh
Kinetic Energy	2113.25822629	Eh
Virial Ratio	2.00283700
Dispersion correction	-0.018669268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.39640	26.72733	-0.66907
y	-4.97024	5.60885	0.63861
z	2.67847	-1.10314	1.57533
μ [Debye]			4.64332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25353275	Eh
Final Single Point Energy	-2119.27220202
CPCM Dielectric	-0.02979116	Eh
Nuclear Repulsion	2305.0249956	Eh
Dispersion correction	-0.018669268	Eh

Report data

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