Coumaphos_CONF8_octanol

Title:	Coumaphos_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385531
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_CONF8_octanol
Cl	5.981105	0.747466	-0.542079
S	-3.608305	1.278142	1.369610
P	-3.045293	-0.097658	0.156677
O	-1.754631	-0.978114	0.598545
O	2.530817	-0.939918	-1.279860
O	-4.077572	-1.266498	-0.138451
O	-2.578436	0.360825	-1.290065
O	4.479679	-1.060615	-2.266267
C	2.148566	0.434985	0.636469
C	1.699467	-0.466943	-0.325598
C	3.532361	0.862089	0.602959
C	-0.480702	-0.472714	0.607967
C	0.392487	-0.921780	-0.361924
C	1.228286	0.870768	1.596177
C	-0.075607	0.423977	1.592514
C	4.316353	0.350487	-0.372108
C	4.008917	1.828065	1.630240
C	3.828869	-0.585914	-1.375040
C	-5.038017	-1.747720	0.823893
C	-3.184887	1.469083	-1.987676
C	-4.400637	-2.583377	1.905965
C	-4.588407	1.165709	-2.450556
H	0.072730	-1.621773	-1.123282
H	1.536706	1.566740	2.363667
H	-0.769473	0.754753	2.352534
H	3.860558	1.422123	2.632187
H	3.436869	2.755439	1.570105
H	5.060077	2.074856	1.520526
H	-5.740237	-2.338399	0.237956
H	-5.581804	-0.900205	1.246227
H	-2.526069	1.652663	-2.834633
H	-3.162263	2.352006	-1.345808
H	-3.752220	-1.993588	2.554779
H	-5.187564	-3.008490	2.530315
H	-3.823353	-3.408865	1.489198
H	-4.941085	1.994272	-3.066035
H	-5.285136	1.060511	-1.618094
H	-4.626738	0.260460	-3.056623

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	1.719849
S2	P3	1.918597
P3	O7	1.587836
P3	O6	1.587100
P3	O4	1.623656
O4	C12	1.370552
O5	C18	1.348821
O5	C10	1.351097
O6	C19	1.442267
O7	C20	1.443149
O8	C18	1.201324
C9	C14	1.399236
C9	C11	1.448596
C9	C10	1.393103
C10	C13	1.384338
C11	C17	1.488463
C11	C16	1.351716
C12	C13	1.380148
C12	C15	1.391937
C13	H23	1.082544
C14	H24	1.080991
C14	C15	1.378322
C15	H25	1.080969
C16	C18	1.456146
C17	H26	1.091191
C17	H28	1.085302
C17	H27	1.091273
C19	H30	1.091949
C19	H29	1.088732
C19	C21	1.508461
C20	H32	1.091815
C20	C22	1.508695
C20	H31	1.088613
C21	H35	1.090129
C21	H34	1.090774
C21	H33	1.090530
C22	H36	1.090740
C22	H38	1.090074
C22	H37	1.090638

Solvation input


CPCM Dielectric	-0.02871439Eh
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	-2119.25456105	Eh
Nuclear Repulsion	2303.05218467	Eh
Electronic Energy	-4422.30674572	Eh
One Electron Energy	-7493.57725366	Eh
Two Electron Energy	3071.27050793	Eh
Potential Energy	-4232.54252385	Eh
Kinetic Energy	2113.28796280	Eh
Virial Ratio	2.00282337
Dispersion correction	-0.018375928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.30772	32.10742	-2.20030
y	1.00895	-0.07004	0.93891
z	5.76399	-4.17199	1.59200
μ [Debye]			7.30402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25456105	Eh
Final Single Point Energy	-2119.27293698
CPCM Dielectric	-0.02871439	Eh
Nuclear Repulsion	2303.05218467	Eh
Dispersion correction	-0.018375928	Eh

Report data

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