Coumaphos_CONF108_water

Title:	Coumaphos_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385522
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_CONF108_water
Cl	5.901037	-0.349745	0.454761
S	-3.205834	1.416343	1.725678
P	-3.147800	0.153814	0.288274
O	-1.973739	0.398137	-0.820339
O	2.303050	-1.514814	-0.550886
O	-2.944009	-1.333616	0.794393
O	-4.395133	0.056980	-0.687557
O	4.242430	-2.530107	-0.538758
C	2.055263	0.772411	0.106016
C	1.519014	-0.426322	-0.357654
C	3.472912	0.842419	0.390995
C	-0.651518	0.519165	-0.478099
C	0.172847	-0.574999	-0.645806
C	1.184001	1.857335	0.260727
C	-0.158097	1.741053	-0.028133
C	4.205636	-0.273312	0.174817
C	4.040692	2.122280	0.897009
C	3.633244	-1.514939	-0.319608
C	-2.951751	-2.493838	-0.074950
C	-5.188285	1.201023	-1.074334
C	-2.067372	-3.545016	0.541612
C	-4.460573	2.129533	-2.015279
H	-0.212850	-1.519072	-1.009069
H	1.562788	2.808053	0.608168
H	-0.819494	2.589066	0.080412
H	3.870445	2.923668	0.176701
H	5.107297	2.062143	1.088211
H	3.544879	2.412347	1.824592
H	-2.598109	-2.229377	-1.072534
H	-3.981326	-2.842687	-0.159111
H	-5.516008	1.727796	-0.176263
H	-6.066443	0.773419	-1.553362
H	-2.407273	-3.817189	1.540763
H	-2.096107	-4.441703	-0.076064
H	-1.031476	-3.211261	0.603099
H	-4.077735	1.599653	-2.887141
H	-3.636023	2.651093	-1.528898
H	-5.162681	2.885602	-2.366891

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	1.720057
S2	P3	1.914021
P3	O4	1.633137
P3	O6	1.584341
P3	O7	1.586651
O4	C12	1.371147
O5	C10	1.355310
O5	C18	1.350150
O6	C19	1.449804
O7	C20	1.444826
O8	C18	1.204035
C9	C11	1.447703
C9	C14	1.400033
C9	C10	1.392664
C10	C13	1.384667
C11	C17	1.488781
C11	C16	1.352210
C12	C13	1.380180
C12	C15	1.392460
C13	H23	1.082588
C14	H24	1.080768
C14	C15	1.377748
C15	H25	1.080904
C16	C18	1.453866
C17	H27	1.085275
C17	H28	1.091045
C17	H26	1.090894
C19	C21	1.505739
C19	H29	1.090952
C19	H30	1.090323
C20	H31	1.091524
C20	C22	1.508997
C20	H32	1.087876
C21	H35	1.090070
C21	H33	1.089914
C21	H34	1.089218
C22	H37	1.090172
C22	H36	1.089716
C22	H38	1.090058

Solvation input


CPCM Dielectric	-0.03913991Eh
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	-2119.24521976	Eh
Nuclear Repulsion	2318.57580683	Eh
Electronic Energy	-4437.82102659	Eh
One Electron Energy	-7524.22904985	Eh
Two Electron Energy	3086.40802326	Eh
Potential Energy	-4232.50590554	Eh
Kinetic Energy	2113.26068577	Eh
Virial Ratio	2.00283190
Dispersion correction	-0.019276057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.07507	25.17224	-1.90283
y	4.61220	-2.68042	1.93177
z	-6.08152	4.93228	-1.14925
μ [Debye]			7.48570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24521976	Eh
Final Single Point Energy	-2119.26449582
CPCM Dielectric	-0.03913991	Eh
Nuclear Repulsion	2318.57580683	Eh
Dispersion correction	-0.019276057	Eh

Report data

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