Temephos_CONF491_water

Title:	Temephos_CONF491_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392069
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF491_water
S	-0.014886	-3.880651	-0.430856
S	-3.006684	1.809591	1.219429
S	5.981884	2.379553	0.495174
P	-4.642086	1.183669	0.441944
P	4.809877	1.150438	-0.387397
O	-4.756613	-0.415429	0.208351
O	4.436136	-0.095695	0.567243
O	-5.021155	1.700880	-1.014463
O	-5.986682	1.471197	1.244174
O	3.423426	1.727376	-0.927597
O	5.348626	0.386632	-1.677336
C	-1.455562	-2.865038	-0.267296
C	1.274745	-2.698175	-0.145381
C	-3.652818	-1.222076	0.032026
C	3.380113	-0.953619	0.293924
C	-2.281816	-3.004760	0.841057
C	1.090195	-1.561459	0.636688
C	-1.755256	-1.917677	-1.242112
C	2.526733	-2.955347	-0.696415
C	-3.387443	-2.180918	0.993749
C	2.139800	-0.683620	0.846960
C	-2.850978	-1.086127	-1.092235
C	3.585125	-2.086878	-0.473335
C	-4.916387	3.089904	-1.353724
C	-6.049560	1.273151	2.662092
C	2.721176	2.767601	-0.235730
C	5.907460	1.122520	-2.772777
H	-2.053800	-3.738325	1.602816
H	0.130248	-1.345328	1.086000
H	-1.122677	-1.814988	-2.113812
H	2.685065	-3.831192	-1.312870
H	-4.027168	-2.274018	1.861688
H	1.994007	0.198988	1.456666
H	-3.081647	-0.346893	-1.848516
H	4.557516	-2.299250	-0.897381
H	-3.905901	3.458648	-1.181769
H	-5.625001	3.687334	-0.781447
H	-5.152498	3.168542	-2.411065
H	-5.822189	0.240754	2.928542
H	-5.362307	1.941620	3.178531
H	-7.068608	1.501254	2.961383
H	3.289101	3.697182	-0.258653
H	1.779994	2.905340	-0.762018
H	2.513496	2.495148	0.799241
H	5.163535	1.773227	-3.230950
H	6.760022	1.718011	-2.447148
H	6.240269	0.390399	-3.502728

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.772821
S1	C12	1.770245
S2	P4	1.915933
S3	P5	1.913963
P4	O9	1.591912
P4	O8	1.591327
P4	O6	1.620122
P5	O11	1.592982
P5	O10	1.595907
P5	O7	1.613650
O6	C14	1.378453
O7	C15	1.387776
O8	C24	1.433688
O9	C25	1.433062
O10	C26	1.433144
O11	C27	1.433115
C12	C18	1.391968
C12	C16	1.389483
C13	C19	1.391851
C13	C17	1.392054
C14	C20	1.383732
C14	C22	1.387585
C15	C21	1.384603
C15	C23	1.383832
C16	C20	1.387242
C16	H28	1.081844
C17	H29	1.081708
C17	C21	1.384372
C18	H30	1.081925
C18	C22	1.383671
C19	H31	1.082677
C19	C23	1.387154
C20	H32	1.082236
C21	H33	1.082587
C22	H34	1.082421
C23	H35	1.081879
C24	H36	1.089322
C24	H37	1.089292
C24	H38	1.086233
C25	H39	1.090200
C25	H41	1.086308
C25	H40	1.088980
C26	H43	1.087095
C26	H42	1.089580
C26	H44	1.090196
C27	H46	1.089727
C27	H47	1.086090
C27	H45	1.089388

Solvation input


CPCM Dielectric	-0.03783170Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.72098980	Eh
Nuclear Repulsion	3367.86018125	Eh
Electronic Energy	-6318.58117104	Eh
One Electron Energy	-10766.89144298	Eh
Two Electron Energy	4448.31027194	Eh
Potential Energy	-5893.28222484	Eh
Kinetic Energy	2942.56123504	Eh
Virial Ratio	2.00277301
Dispersion correction	-0.024352267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.10995	5.53830	-2.57165
y	9.13634	-8.33802	0.79833
z	-4.26862	3.25908	-1.00954
μ [Debye]			7.30955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7209898	Eh
Final Single Point Energy	-2950.74534207
CPCM Dielectric	-0.0378317	Eh
Nuclear Repulsion	3367.86018125	Eh
Dispersion correction	-0.024352267	Eh

Report data

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