Coumaphos_CONF72_water

Title:	Coumaphos_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385468
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_CONF72_water
Cl	5.677216	-0.883317	0.306565
S	-3.446349	1.118460	1.973297
P	-3.208985	0.511409	0.171292
O	-2.000020	1.209198	-0.667232
O	2.070363	-1.085002	-1.201217
O	-2.906351	-1.040395	-0.019435
O	-4.437208	0.855997	-0.763366
O	3.898471	-2.228663	-1.578874
C	1.980839	0.697110	0.390416
C	1.374024	-0.106858	-0.570995
C	3.376956	0.479965	0.707598
C	-0.687872	1.027641	-0.305080
C	0.044345	0.038965	-0.930454
C	1.201060	1.689121	0.996510
C	-0.124080	1.857464	0.659440
C	4.020398	-0.504749	0.040836
C	4.017688	1.339974	1.739174
C	3.373732	-1.338976	-0.958722
C	-2.779214	-1.993313	1.058068
C	-4.466104	0.833477	-2.212597
C	-1.350624	-2.117565	1.519500
C	-4.317994	-0.546136	-2.804394
H	-0.398645	-0.599883	-1.683487
H	1.636831	2.338265	1.742675
H	-0.715884	2.631909	1.126666
H	3.957868	2.389045	1.445949
H	5.061600	1.094213	1.904146
H	3.491409	1.241902	2.689769
H	-3.145049	-2.933960	0.650085
H	-3.434515	-1.705456	1.880969
H	-3.707393	1.514220	-2.599005
H	-5.440684	1.249988	-2.458815
H	-1.301490	-2.865807	2.311624
H	-0.691067	-2.440888	0.714200
H	-0.974713	-1.177604	1.925797
H	-4.540835	-0.482981	-3.869967
H	-5.020288	-1.252195	-2.361780
H	-3.307487	-0.940321	-2.705076

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	1.720166
S2	P3	1.916266
P3	O7	1.581410
P3	O4	1.628382
P3	O6	1.592501
O4	C12	1.373262
O5	C18	1.349843
O5	C10	1.356036
O6	C19	1.444032
O7	C20	1.449694
O8	C18	1.204775
C9	C14	1.399818
C9	C11	1.448067
C9	C10	1.392444
C10	C13	1.385107
C11	C16	1.352128
C11	C17	1.488053
C12	C15	1.391678
C12	C13	1.380114
C13	H23	1.082324
C14	C15	1.377662
C14	H24	1.080762
C15	H25	1.080878
C16	C18	1.453695
C17	H28	1.090971
C17	H27	1.085065
C17	H26	1.090921
C19	H30	1.090618
C19	C21	1.506396
C19	H29	1.088624
C20	C22	1.508473
C20	H31	1.090121
C20	H32	1.088077
C21	H34	1.089982
C21	H33	1.090752
C21	H35	1.090831
C22	H36	1.090455
C22	H38	1.089206
C22	H37	1.089790

Solvation input


CPCM Dielectric	-0.03721170Eh
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	-2119.24270083	Eh
Nuclear Repulsion	2349.52455780	Eh
Electronic Energy	-4468.76725863	Eh
One Electron Energy	-7585.92238745	Eh
Two Electron Energy	3117.15512883	Eh
Potential Energy	-4232.49398633	Eh
Kinetic Energy	2113.25128551	Eh
Virial Ratio	2.00283516
Dispersion correction	-0.020587531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.61899	20.74176	-0.87724
y	-1.08992	2.21187	1.12195
z	-0.17093	0.48242	0.31148
μ [Debye]			3.70558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24270083	Eh
Final Single Point Energy	-2119.26328836
CPCM Dielectric	-0.0372117	Eh
Nuclear Repulsion	2349.5245578	Eh
Dispersion correction	-0.020587531	Eh

Report data

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