Coumaphos_CONF10_water

Title:	Coumaphos_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385525
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_CONF10_water
Cl	6.087034	0.563926	0.113509
S	-3.247603	0.412993	1.886278
P	-3.193837	-0.193854	0.068566
O	-1.775416	-0.799731	-0.442986
O	2.822515	-1.517588	-0.464559
O	-4.164065	-1.385868	-0.325467
O	-3.448883	0.862510	-1.087377
O	4.946448	-2.040315	-0.552337
C	2.069713	0.698706	0.021958
C	1.809304	-0.634488	-0.285632
C	3.442237	1.131700	0.166474
C	-0.537044	-0.254319	-0.267759
C	0.524329	-1.127809	-0.421990
C	0.970455	1.550203	0.169123
C	-0.321276	1.093542	0.020761
C	4.409935	0.205621	-0.024219
C	3.710055	2.552048	0.518537
C	4.126124	-1.178423	-0.363880
C	-4.559498	-2.416047	0.608434
C	-4.492094	1.861151	-1.019538
C	-3.436740	-3.369659	0.931849
C	-3.928258	3.181528	-1.472025
H	0.355488	-2.171615	-0.652449
H	1.123684	2.595077	0.398764
H	-1.136367	1.794259	0.125610
H	4.768851	2.773653	0.598553
H	3.237998	2.795904	1.471342
H	3.278683	3.215146	-0.232140
H	-5.380125	-2.931416	0.113435
H	-4.950325	-1.946162	1.512496
H	-4.877169	1.933431	-0.000384
H	-5.303588	1.527862	-1.666179
H	-2.636252	-2.888289	1.493701
H	-3.831881	-4.174595	1.551950
H	-3.015884	-3.817261	0.032028
H	-4.722506	3.927924	-1.469591
H	-3.529336	3.122157	-2.484515
H	-3.139850	3.527079	-0.803285

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	1.720469
S2	P3	1.917089
P3	O7	1.586555
P3	O6	1.586664
P3	O4	1.625020
O4	C12	1.364457
O5	C18	1.350765
O5	C10	1.355904
O6	C19	1.445617
O7	C20	1.445744
O8	C18	1.204701
C9	C14	1.398239
C9	C11	1.446441
C9	C10	1.392778
C10	C13	1.383156
C11	C17	1.487637
C11	C16	1.352932
C12	C13	1.383215
C12	C15	1.395181
C13	H23	1.082197
C14	H24	1.080729
C14	C15	1.378085
C15	H25	1.079987
C16	C18	1.453099
C17	H26	1.084694
C17	H27	1.090936
C17	H28	1.090549
C19	C21	1.508164
C19	H30	1.091268
C19	H29	1.088144
C20	H31	1.091871
C20	C22	1.505341
C20	H32	1.089839
C21	H33	1.090035
C21	H34	1.090222
C21	H35	1.089562
C22	H37	1.089862
C22	H36	1.089928
C22	H38	1.090049

Solvation input


CPCM Dielectric	-0.03594009Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2119.24445735	Eh
Nuclear Repulsion	2290.39081198	Eh
Electronic Energy	-4409.63526933	Eh
One Electron Energy	-7468.06759727	Eh
Two Electron Energy	3058.43232793	Eh
Potential Energy	-4232.50977601	Eh
Kinetic Energy	2113.26531865	Eh
Virial Ratio	2.00282934
Dispersion correction	-0.018256414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.24791	30.03547	-3.21244
y	8.11007	-5.75484	2.35523
z	-0.44865	0.40432	-0.04433
μ [Debye]			10.12542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24445735	Eh
Final Single Point Energy	-2119.26271377
CPCM Dielectric	-0.03594009	Eh
Nuclear Repulsion	2290.39081198	Eh
Dispersion correction	-0.018256414	Eh

Report data

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