Coumaphos_CONF121_octanol

Title:	Coumaphos_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385583
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_CONF121_octanol
Cl	5.925225	0.032280	-0.798981
S	-4.579108	-0.551578	1.385092
P	-3.044594	-0.178153	0.304242
O	-1.830740	0.408695	1.201905
O	2.535467	-1.242676	0.680482
O	-2.301567	-1.372015	-0.435227
O	-3.255750	0.857482	-0.891044
O	4.516642	-2.155078	0.517796
C	2.065060	0.951397	-0.140388
C	1.663762	-0.229064	0.481833
C	3.442089	1.082411	-0.572605
C	-0.552279	0.579523	0.726311
C	0.365922	-0.433086	0.919240
C	1.104347	1.954451	-0.307925
C	-0.195569	1.777169	0.115573
C	4.265423	0.034449	-0.347565
C	3.867544	2.346919	-1.233089
C	3.827837	-1.195812	0.297998
C	-3.022755	-2.280676	-1.300889
C	-4.280328	1.874070	-0.872371
C	-3.292906	-3.583236	-0.594163
C	-3.994623	2.987770	0.104188
H	0.088490	-1.358704	1.407409
H	1.373310	2.889560	-0.779098
H	-0.921972	2.568251	-0.009920
H	3.705145	3.196081	-0.567178
H	3.273730	2.523921	-2.131380
H	4.914716	2.340814	-1.519035
H	-2.380467	-2.426434	-2.169190
H	-3.951389	-1.824444	-1.653131
H	-5.242801	1.405362	-0.658417
H	-4.310518	2.252225	-1.892834
H	-3.960987	-3.447938	0.257125
H	-3.771953	-4.272448	-1.291362
H	-2.369679	-4.048257	-0.245455
H	-4.785025	3.735125	0.020339
H	-3.047664	3.484011	-0.108675
H	-3.984835	2.640729	1.138097

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	1.720094
S2	P3	1.913744
P3	O4	1.619763
P3	O7	1.595567
P3	O6	1.588776
O4	C12	1.374712
O5	C10	1.351570
O5	C18	1.348596
O6	C19	1.447462
O7	C20	1.443454
O8	C18	1.201231
C9	C11	1.449202
C9	C14	1.398984
C9	C10	1.393444
C10	C13	1.384680
C11	C17	1.488701
C11	C16	1.351572
C12	C13	1.380468
C12	C15	1.390899
C13	H23	1.082611
C14	C15	1.378608
C14	H24	1.081098
C15	H25	1.081305
C16	C18	1.456631
C17	H28	1.085528
C17	H27	1.091271
C17	H26	1.091278
C19	C21	1.506355
C19	H29	1.089828
C19	H30	1.092970
C20	H32	1.088695
C20	H31	1.091704
C20	C22	1.508517
C21	H35	1.090958
C21	H33	1.090564
C21	H34	1.091140
C22	H37	1.090090
C22	H38	1.090643
C22	H36	1.091011

Solvation input


CPCM Dielectric	-0.03212454Eh
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	-2119.25337086	Eh
Nuclear Repulsion	2312.47495450	Eh
Electronic Energy	-4431.72832535	Eh
One Electron Energy	-7512.08261658	Eh
Two Electron Energy	3080.35429123	Eh
Potential Energy	-4232.51637981	Eh
Kinetic Energy	2113.26300895	Eh
Virial Ratio	2.00283465
Dispersion correction	-0.018906314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.95168	27.40813	-1.54355
y	9.06713	-6.13930	2.92783
z	-8.78444	6.48788	-2.29656
μ [Debye]			10.23967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25337086	Eh
Final Single Point Energy	-2119.27227717
CPCM Dielectric	-0.03212454	Eh
Nuclear Repulsion	2312.4749545	Eh
Dispersion correction	-0.018906314	Eh

Report data

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