Coumaphos_CONF136_octanol

Title:	Coumaphos_CONF136_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385578
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_CONF136_octanol
Cl	5.929081	-0.614069	-0.355464
S	-4.649735	1.277918	-0.206204
P	-3.029344	0.317648	0.132380
O	-1.807975	1.337014	0.438436
O	2.369320	0.491156	-1.543434
O	-2.957553	-0.622005	1.411131
O	-2.495000	-0.659438	-1.006315
O	4.247097	0.147348	-2.613077
C	2.169270	0.197981	0.819696
C	1.619873	0.520524	-0.419175
C	3.567791	-0.174403	0.889167
C	-0.503556	0.923639	0.558669
C	0.291162	0.882612	-0.569122
C	1.329307	0.257703	1.937677
C	0.002822	0.611393	1.816677
C	4.264564	-0.190276	-0.269073
C	4.152748	-0.519212	2.213889
C	3.674527	0.148935	-1.556984
C	-3.883177	-1.720640	1.581783
C	-2.717958	-0.423169	-2.413608
C	-4.956571	-1.367605	2.579039
C	-3.858432	-1.270252	-2.916561
H	-0.099827	1.143037	-1.544558
H	1.717766	0.021785	2.918533
H	-0.632467	0.663250	2.690248
H	5.205198	-0.778207	2.154337
H	3.622058	-1.365509	2.653226
H	4.050835	0.319281	2.904640
H	-3.280303	-2.558830	1.929725
H	-4.321511	-2.009797	0.623108
H	-1.782631	-0.687249	-2.906070
H	-2.903330	0.636472	-2.599466
H	-5.593035	-0.560418	2.216672
H	-5.586320	-2.241918	2.747574
H	-4.530306	-1.073330	3.538591
H	-3.679395	-2.329760	-2.731895
H	-3.961106	-1.131205	-3.993579
H	-4.802192	-0.987249	-2.450339

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	1.719791
S2	P3	1.913746
P3	O6	1.588492
P3	O4	1.620037
P3	O7	1.592748
O4	C12	1.373624
O5	C10	1.351478
O5	C18	1.349394
O6	C19	1.446686
O7	C20	1.444302
O8	C18	1.201321
C9	C14	1.399638
C9	C10	1.393080
C9	C11	1.448916
C10	C13	1.385303
C11	C17	1.488609
C11	C16	1.351763
C12	C15	1.391582
C12	C13	1.380280
C13	H23	1.082668
C14	C15	1.378151
C14	H24	1.081035
C15	H25	1.081391
C16	C18	1.456682
C17	H26	1.085484
C17	H27	1.091269
C17	H28	1.091143
C19	H29	1.089533
C19	C21	1.507093
C19	H30	1.093072
C20	H32	1.091671
C20	H31	1.089538
C20	C22	1.507048
C21	H35	1.090431
C21	H34	1.090601
C21	H33	1.089930
C22	H38	1.090017
C22	H36	1.090281
C22	H37	1.090800

Solvation input


CPCM Dielectric	-0.03193377Eh
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	-2119.25420054	Eh
Nuclear Repulsion	2306.45580221	Eh
Electronic Energy	-4425.71000275	Eh
One Electron Energy	-7499.86613819	Eh
Two Electron Energy	3074.15613545	Eh
Potential Energy	-4232.52168260	Eh
Kinetic Energy	2113.26748207	Eh
Virial Ratio	2.00283292
Dispersion correction	-0.018803585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.78036	28.93901	-0.84134
y	-11.68266	9.98463	-1.69803
z	8.27483	-5.94990	2.32493
μ [Debye]			7.62391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25420054	Eh
Final Single Point Energy	-2119.27300412
CPCM Dielectric	-0.03193377	Eh
Nuclear Repulsion	2306.45580221	Eh
Dispersion correction	-0.018803585	Eh

Report data

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