Temephos_CONF573_water

Title:	Temephos_CONF573_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392020
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_CONF573_water
S	0.029571	-3.037462	-0.380335
S	-5.436193	-0.237134	3.162066
S	5.100446	0.926772	-2.954569
P	-5.607561	0.748719	1.533633
P	5.659243	0.920502	-1.121044
O	-4.981872	0.045782	0.210152
O	4.485424	0.837837	-0.009997
O	-4.947807	2.190941	1.610978
O	-7.067377	1.069153	0.989012
O	6.593011	-0.274972	-0.642724
O	6.459267	2.192536	-0.597883
C	-1.430625	-2.058353	-0.181984
C	1.328609	-1.840493	-0.272614
C	-3.794330	-0.640319	0.137692
C	3.446737	-0.068809	-0.126736
C	-2.551514	-2.384231	-0.938326
C	2.464212	-2.167344	0.460035
C	-1.507641	-1.019373	0.739870
C	1.265057	-0.619152	-0.939689
C	-3.738267	-1.689370	-0.765412
C	3.536443	-1.288094	0.520264
C	-2.677466	-0.293317	0.886496
C	2.317419	0.275586	-0.854890
C	-4.858022	3.066017	0.473345
C	-8.047644	0.033519	0.842239
C	7.620439	-0.807555	-1.488483
C	6.036500	3.520510	-0.931528
H	-2.508518	-3.180967	-1.669828
H	2.520083	-3.107313	0.993553
H	-0.650530	-0.753719	1.344354
H	0.392026	-0.354186	-1.521528
H	-4.610651	-1.949710	-1.350708
H	4.417719	-1.543967	1.093588
H	-2.696555	0.532477	1.584836
H	2.261273	1.232329	-1.356193
H	-5.844833	3.405913	0.162751
H	-4.355350	2.582774	-0.363493
H	-4.269534	3.921717	0.791893
H	-8.238147	-0.459194	1.795395
H	-8.958581	0.514611	0.497595
H	-7.731845	-0.705279	0.105875
H	8.054909	-1.647223	-0.953398
H	7.206401	-1.157090	-2.433502
H	8.393867	-0.064718	-1.680734
H	6.737335	4.197472	-0.451116
H	6.063464	3.678185	-2.009194
H	5.032374	3.721216	-0.558041

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	1.769700
S1	C12	1.769229
S2	P4	1.911300
S3	P5	1.916796
P4	O8	1.587848
P4	O9	1.590708
P4	O6	1.623949
P5	O11	1.591165
P5	O7	1.618366
P5	O10	1.590557
O6	C14	1.373405
O7	C15	1.383657
O8	C24	1.438064
O9	C25	1.433528
O10	C26	1.433374
O11	C27	1.433027
C12	C16	1.390914
C12	C18	1.391124
C13	C17	1.390396
C13	C19	1.393091
C14	C22	1.388706
C14	C20	1.385369
C15	C23	1.387146
C15	C21	1.383225
C16	H28	1.082466
C16	C20	1.386042
C17	H29	1.082268
C17	C21	1.387944
C18	C22	1.384611
C18	H30	1.081948
C19	H31	1.082094
C19	C23	1.383912
C20	H32	1.082313
C21	H33	1.082044
C22	H34	1.081656
C23	H35	1.081580
C24	H38	1.086284
C24	H37	1.089266
C24	H36	1.088942
C25	H40	1.086294
C25	H41	1.089855
C25	H39	1.089754
C26	H43	1.089341
C26	H42	1.086334
C26	H44	1.089476
C27	H47	1.089975
C27	H45	1.086390
C27	H46	1.089473

Solvation input


CPCM Dielectric	-0.03750739Eh
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	-2950.72118547	Eh
Nuclear Repulsion	3262.93349738	Eh
Electronic Energy	-6213.65468286	Eh
One Electron Energy	-10557.28209246	Eh
Two Electron Energy	4343.62740960	Eh
Potential Energy	-5893.27283014	Eh
Kinetic Energy	2942.55164467	Eh
Virial Ratio	2.00277635
Dispersion correction	-0.023390308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.30806	-1.14953	0.15853
y	7.47354	-6.13294	1.34060
z	-5.83461	4.41534	-1.41927
μ [Debye]			4.97873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72118547	Eh
Final Single Point Energy	-2950.74457578
CPCM Dielectric	-0.03750739	Eh
Nuclear Repulsion	3262.93349738	Eh
Dispersion correction	-0.023390308	Eh

Report data

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