Coumaphos_CONF72_octanol

Title:	Coumaphos_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385536
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_CONF72_octanol
Cl	5.696537	-0.863923	0.306635
S	-3.435962	1.125679	1.971662
P	-3.201445	0.514507	0.171282
O	-1.985903	1.199505	-0.669372
O	2.090438	-1.075216	-1.197595
O	-2.909494	-1.039443	-0.018607
O	-4.424200	0.868169	-0.766264
O	3.919322	-2.219358	-1.566934
C	1.995862	0.707359	0.390594
C	1.393215	-0.101860	-0.569804
C	3.393436	0.495566	0.708106
C	-0.677238	1.023810	-0.305249
C	0.062159	0.038082	-0.927849
C	1.210436	1.696126	0.994258
C	-0.115655	1.857981	0.657323
C	4.038747	-0.489089	0.044352
C	4.032649	1.361141	1.737217
C	3.393144	-1.330056	-0.954287
C	-2.807666	-1.998281	1.053956
C	-4.457838	0.837079	-2.212265
C	-1.382247	-2.160188	1.515229
C	-4.349257	-0.549633	-2.797262
H	-0.375556	-0.604645	-1.680783
H	1.642209	2.349098	1.739707
H	-0.711330	2.630495	1.123286
H	3.968713	2.410344	1.444006
H	5.078875	1.121197	1.898522
H	3.512682	1.260391	2.691354
H	-3.196424	-2.929082	0.642880
H	-3.455803	-1.698747	1.878797
H	-3.683938	1.495946	-2.607957
H	-5.422438	1.277044	-2.459809
H	-1.349900	-2.914419	2.303109
H	-0.730182	-2.494772	0.708191
H	-0.984091	-1.232323	1.928007
H	-4.563877	-0.485771	-3.864852
H	-5.075087	-1.232076	-2.354767
H	-3.352975	-0.976377	-2.690749

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	1.719756
S2	P3	1.915698
P3	O4	1.628946
P3	O7	1.580886
P3	O6	1.592499
O4	C12	1.369693
O5	C18	1.349513
O5	C10	1.351911
O6	C19	1.442266
O7	C20	1.446726
O8	C18	1.201273
C9	C14	1.399630
C9	C11	1.448752
C9	C10	1.392976
C10	C13	1.385457
C11	C16	1.351496
C11	C17	1.488920
C12	C15	1.392035
C12	C13	1.380579
C13	H23	1.082406
C14	C15	1.377766
C14	H24	1.080969
C15	H25	1.081077
C16	C18	1.456471
C17	H28	1.091281
C17	H27	1.085441
C17	H26	1.091278
C19	H30	1.090947
C19	C21	1.506919
C19	H29	1.089269
C20	C22	1.508967
C20	H32	1.088715
C20	H31	1.090687
C21	H33	1.091176
C21	H35	1.090801
C21	H34	1.090158
C22	H38	1.089052
C22	H36	1.090820
C22	H37	1.090119

Solvation input


CPCM Dielectric	-0.03050992Eh
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	-2119.25242823	Eh
Nuclear Repulsion	2346.99234299	Eh
Electronic Energy	-4466.24477123	Eh
One Electron Energy	-7580.89659463	Eh
Two Electron Energy	3114.65182341	Eh
Potential Energy	-4232.51697667	Eh
Kinetic Energy	2113.26454843	Eh
Virial Ratio	2.00283347
Dispersion correction	-0.020457358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.91254	21.04270	-0.86984
y	-1.25669	2.25368	0.99699
z	-0.19094	0.43053	0.23959
μ [Debye]			3.41777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25242823	Eh
Final Single Point Energy	-2119.27288559
CPCM Dielectric	-0.03050992	Eh
Nuclear Repulsion	2346.99234299	Eh
Dispersion correction	-0.020457358	Eh

Report data

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