Temephos_CONF257_water

Title:	Temephos_CONF257_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392141
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_CONF257_water
S	-0.007945	-3.287551	-0.504464
S	-6.454895	-0.649309	-0.537398
S	4.045354	2.299854	-0.937228
P	-5.672119	0.680768	0.590482
P	5.417252	1.168463	-0.225799
O	-4.075516	0.913867	0.387382
O	5.163373	-0.424350	-0.331300
O	-5.877513	0.393595	2.139256
O	-6.174345	2.183748	0.453190
O	6.866390	1.276237	-0.878742
O	5.757029	1.301406	1.324282
C	-1.215790	-2.020510	-0.223278
C	1.500017	-2.355053	-0.452685
C	-3.163901	-0.098530	0.196043
C	3.923478	-1.024358	-0.360501
C	-1.320485	-0.932103	-1.085539
C	1.803305	-1.528166	0.625821
C	-2.098689	-2.141395	0.842223
C	2.420781	-2.510135	-1.482194
C	-2.289705	0.031919	-0.874512
C	3.010884	-0.852417	0.671389
C	-3.081323	-1.183758	1.054096
C	3.637729	-1.845712	-1.436793
C	-5.304797	1.229116	3.160950
C	-6.348433	2.795797	-0.830915
C	7.019091	1.310540	-2.303660
C	5.878893	2.591562	1.938569
H	-0.646159	-0.834736	-1.926478
H	1.098688	-1.407810	1.438637
H	-2.020288	-2.978533	1.523213
H	2.189948	-3.141613	-2.329986
H	-2.372952	0.881022	-1.540303
H	3.245412	-0.221855	1.519445
H	-3.748817	-1.284170	1.900074
H	4.356185	-1.962896	-2.237740
H	-5.493716	0.729444	4.106986
H	-5.778811	2.209371	3.173022
H	-4.229089	1.342099	3.029387
H	-5.396925	2.889510	-1.353941
H	-7.047057	2.224732	-1.441852
H	-6.756594	3.786150	-0.649373
H	6.629290	0.402667	-2.764741
H	6.516606	2.178713	-2.729190
H	8.085272	1.380006	-2.500664
H	6.035139	2.415423	2.999201
H	6.730928	3.138853	1.535888
H	4.970411	3.176951	1.800081

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	1.773748
S1	C12	1.772949
S2	P4	1.911532
S3	P5	1.915276
P4	O6	1.626261
P4	O9	1.590606
P4	O8	1.588507
P5	O11	1.592443
P5	O10	1.593095
P5	O7	1.616366
O6	C14	1.375718
O7	C15	1.377752
O8	C24	1.438735
O9	C25	1.433121
O10	C26	1.433487
O11	C27	1.434121
C12	C16	1.392510
C12	C18	1.389034
C13	C19	1.389872
C13	C17	1.392444
C14	C22	1.385927
C14	C20	1.388281
C15	C21	1.388232
C15	C23	1.383719
C16	H28	1.082300
C16	C20	1.383206
C17	C21	1.384543
C17	H29	1.082423
C18	C22	1.388355
C18	H30	1.081986
C19	C23	1.387257
C19	H31	1.082035
C20	H32	1.082212
C21	H33	1.082502
C22	H34	1.082271
C23	H35	1.082325
C24	H36	1.086438
C24	H38	1.089597
C24	H37	1.088915
C25	H39	1.089819
C25	H41	1.086440
C25	H40	1.089695
C26	H42	1.090309
C26	H44	1.086452
C26	H43	1.089629
C27	H46	1.089790
C27	H45	1.086452
C27	H47	1.089587

Solvation input


CPCM Dielectric	-0.03932203Eh
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	-2950.72207712	Eh
Nuclear Repulsion	3281.23250018	Eh
Electronic Energy	-6231.95457730	Eh
One Electron Energy	-10593.98310971	Eh
Two Electron Energy	4362.02853241	Eh
Potential Energy	-5893.25736792	Eh
Kinetic Energy	2942.53529080	Eh
Virial Ratio	2.00278222
Dispersion correction	-0.023649089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.29354	-4.47421	1.81933
y	12.20077	-9.97444	2.22633
z	3.32077	-2.44262	0.87815
μ [Debye]			7.64133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72207712	Eh
Final Single Point Energy	-2950.74572621
CPCM Dielectric	-0.03932203	Eh
Nuclear Repulsion	3281.23250018	Eh
Dispersion correction	-0.023649089	Eh

Report data

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