Coumaphos_CONF20_octanol

Title:	Coumaphos_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385565
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_CONF20_octanol
Cl	5.769660	0.956066	-0.361232
S	-3.375173	1.366530	0.898138
P	-3.106804	-0.301593	-0.011789
O	-1.890742	-1.227487	0.548697
O	2.338660	-0.606418	-1.407259
O	-4.278646	-1.370471	0.035217
O	-2.775565	-0.249391	-1.563917
O	4.253434	-0.405014	-2.446586
C	2.006625	0.176210	0.825130
C	1.535727	-0.437002	-0.333237
C	3.376382	0.646575	0.861586
C	-0.609940	-0.746231	0.628994
C	0.235283	-0.900326	-0.451939
C	1.119079	0.303142	1.900131
C	-0.179267	-0.148524	1.809977
C	4.129231	0.452191	-0.243801
C	3.873542	1.310718	2.097491
C	3.625266	-0.202111	-1.443043
C	-5.186218	-1.494107	1.150045
C	-2.893001	0.938399	-2.377233
C	-4.544709	-2.132054	2.356733
C	-1.587981	1.689598	-2.439940
H	-0.095222	-1.380751	-1.363636
H	1.447452	0.765270	2.820469
H	-0.855681	-0.049701	2.647762
H	3.266660	2.187702	2.327952
H	4.907678	1.630113	2.015798
H	3.796474	0.632268	2.948828
H	-6.000963	-2.109169	0.771778
H	-5.593198	-0.510602	1.393587
H	-3.695390	1.573740	-1.999110
H	-3.188389	0.579495	-3.362121
H	-4.106315	-3.100734	2.116270
H	-3.775579	-1.498490	2.799874
H	-5.311600	-2.291998	3.115684
H	-1.292264	2.068802	-1.461641
H	-1.704702	2.545562	-3.106383
H	-0.783111	1.069075	-2.834833

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	1.720084
S2	P3	1.919016
P3	O7	1.587938
P3	O6	1.586797
P3	O4	1.627953
O4	C12	1.370587
O5	C18	1.349111
O5	C10	1.351638
O6	C19	1.442849
O7	C20	1.444340
O8	C18	1.201192
C9	C14	1.399813
C9	C10	1.392691
C9	C11	1.448726
C10	C13	1.385610
C11	C17	1.488528
C11	C16	1.351461
C12	C13	1.380784
C12	C15	1.391924
C13	H23	1.082235
C14	H24	1.080932
C14	C15	1.377618
C15	H25	1.081289
C16	C18	1.456116
C17	H26	1.091109
C17	H28	1.091333
C17	H27	1.085414
C19	H30	1.091892
C19	H29	1.088667
C19	C21	1.508180
C20	H31	1.091084
C20	H32	1.089069
C20	C22	1.507086
C21	H33	1.090116
C21	H35	1.090739
C21	H34	1.090568
C22	H38	1.090323
C22	H37	1.091075
C22	H36	1.090098

Solvation input


CPCM Dielectric	-0.02888621Eh
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	-2119.25436508	Eh
Nuclear Repulsion	2334.13042653	Eh
Electronic Energy	-4453.38479162	Eh
One Electron Energy	-7555.62629580	Eh
Two Electron Energy	3102.24150419	Eh
Potential Energy	-4232.53143890	Eh
Kinetic Energy	2113.27707382	Eh
Virial Ratio	2.00282845
Dispersion correction	-0.019583558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.40329	24.55334	-1.84995
y	0.79098	-0.45479	0.33620
z	8.70610	-6.49020	2.21590
μ [Debye]			7.38678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25436508	Eh
Final Single Point Energy	-2119.27394864
CPCM Dielectric	-0.02888621	Eh
Nuclear Repulsion	2334.13042653	Eh
Dispersion correction	-0.019583558	Eh

Report data

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