Temephos_CONF782_water

Title:	Temephos_CONF782_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391931
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_CONF782_water
S	-0.024370	-3.393976	-0.321995
S	-3.656662	2.243800	1.146411
S	4.402029	1.269216	-2.880480
P	-5.161214	1.078350	0.927267
P	5.305816	0.978142	-1.219141
O	-4.915270	-0.483290	1.276901
O	4.356935	0.566665	0.033323
O	-5.787178	0.954964	-0.530819
O	-6.448877	1.374896	1.814606
O	6.418942	-0.148596	-1.323000
O	6.097273	2.191072	-0.557820
C	-1.466352	-2.485075	0.154331
C	1.249032	-2.168330	-0.215592
C	-3.759910	-1.134433	0.887569
C	3.334518	-0.352718	-0.091145
C	-1.580167	-1.949411	1.435208
C	2.544734	-2.605852	0.044269
C	-2.513515	-2.350775	-0.748138
C	1.009091	-0.813100	-0.423629
C	-2.721460	-1.256773	1.799147
C	3.593356	-1.700029	0.094524
C	-3.671494	-1.678510	-0.381459
C	2.050825	0.096925	-0.353588
C	-5.953685	2.110650	-1.364057
C	-6.320595	1.715106	3.202109
C	7.273501	-0.501171	-0.221031
C	5.449890	3.441273	-0.291219
H	-0.773516	-2.060482	2.147917
H	2.745411	-3.655591	0.217376
H	-2.430098	-2.761858	-1.745343
H	0.011337	-0.453744	-0.637887
H	-2.812449	-0.832101	2.790027
H	4.597528	-2.044626	0.306914
H	-4.489894	-1.581919	-1.082334
H	1.861907	1.151860	-0.501594
H	-5.000409	2.610645	-1.531988
H	-6.661768	2.812506	-0.924711
H	-6.344670	1.753100	-2.312298
H	-7.325117	1.908739	3.567505
H	-5.884381	0.893011	3.769454
H	-5.711093	2.609075	3.329784
H	7.669926	-1.488482	-0.441176
H	8.096412	0.206886	-0.139202
H	6.731073	-0.541787	0.722766
H	4.760680	3.350154	0.547557
H	6.232189	4.151209	-0.037907
H	4.910919	3.799959	-1.168502

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	1.770616
S1	C12	1.769830
S2	P4	1.915718
S3	P5	1.913531
P4	O9	1.591661
P4	O8	1.591562
P4	O6	1.619090
P5	O10	1.587254
P5	O11	1.592152
P5	O7	1.624301
O6	C14	1.382181
O7	C15	1.380614
O8	C24	1.434441
O9	C25	1.434351
O10	C26	1.438373
O11	C27	1.432893
C12	C18	1.388898
C12	C16	1.393031
C13	C19	1.391941
C13	C17	1.392048
C14	C20	1.387199
C14	C22	1.383571
C15	C21	1.384455
C15	C23	1.385252
C16	C20	1.383744
C16	H28	1.082117
C17	C21	1.386596
C17	H29	1.082677
C18	H30	1.081834
C18	C22	1.388276
C19	H31	1.081922
C19	C23	1.385013
C20	H32	1.081882
C21	H33	1.082690
C22	H34	1.081820
C23	H35	1.081889
C24	H36	1.089464
C24	H37	1.089499
C24	H38	1.086219
C25	H40	1.089956
C25	H41	1.089483
C25	H39	1.086311
C26	H42	1.086462
C26	H44	1.089326
C26	H43	1.088680
C27	H46	1.086355
C27	H45	1.089430
C27	H47	1.090308

Solvation input


CPCM Dielectric	-0.03896715Eh
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	-2950.72240706	Eh
Nuclear Repulsion	3304.88150669	Eh
Electronic Energy	-6255.60391375	Eh
One Electron Energy	-10641.58876472	Eh
Two Electron Energy	4385.98485097	Eh
Potential Energy	-5893.27286590	Eh
Kinetic Energy	2942.55045884	Eh
Virial Ratio	2.00277717
Dispersion correction	-0.023948945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18271	-0.27811	-0.46082
y	7.11675	-6.50215	0.61459
z	7.30077	-5.09191	2.20885
μ [Debye]			5.94428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72240706	Eh
Final Single Point Energy	-2950.746356
CPCM Dielectric	-0.03896715	Eh
Nuclear Repulsion	3304.88150669	Eh
Dispersion correction	-0.023948945	Eh

Report data

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