Temephos_CONF464_water

Title:	Temephos_CONF464_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392083
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_CONF464_water
S	-0.126521	-3.176543	0.191512
S	-4.190034	2.697002	0.713766
S	5.091713	0.568322	-2.734962
P	-5.453472	1.261785	0.759318
P	5.650889	0.687965	-0.906706
O	-5.130103	-0.046302	-0.136616
O	4.507346	0.499377	0.220774
O	-6.876149	1.680086	0.189049
O	-5.697399	0.569571	2.177626
O	6.724975	-0.363894	-0.379417
O	6.284327	2.070389	-0.437487
C	-1.570648	-2.159154	0.118852
C	1.210756	-2.019390	0.151360
C	-3.935243	-0.732203	-0.022111
C	3.438138	-0.364737	0.152089
C	-2.595321	-2.412349	1.023148
C	1.135213	-0.745363	0.706648
C	-1.741420	-1.187369	-0.864529
C	2.413768	-2.455963	-0.394068
C	-3.788195	-1.707685	0.948396
C	2.240619	0.087705	0.686107
C	-2.916183	-0.457233	-0.922570
C	3.535329	-1.640123	-0.381310
C	-7.988850	0.770805	0.140153
C	-5.748121	1.346946	3.381286
C	7.894769	-0.666604	-1.152504
C	5.840294	3.317548	-0.987249
H	-2.470147	-3.160439	1.794998
H	0.216068	-0.387118	1.150650
H	-0.958397	-0.990168	-1.585051
H	2.490437	-3.441995	-0.834508
H	-4.588890	-1.925746	1.641805
H	2.177220	1.083940	1.104334
H	-3.050137	0.300802	-1.682770
H	4.464239	-2.016621	-0.787955
H	-8.138210	0.265908	1.093732
H	-7.850575	0.032898	-0.648580
H	-8.866475	1.371251	-0.082234
H	-4.791827	1.834302	3.567633
H	-6.537121	2.097181	3.336720
H	-5.962317	0.651736	4.188295
H	8.520802	0.215882	-1.282857
H	8.447823	-1.417290	-0.594846
H	7.624852	-1.069465	-2.128386
H	6.409429	4.094443	-0.484257
H	6.036331	3.362056	-2.057634
H	4.777849	3.476567	-0.804512

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	1.768877
S1	C12	1.768011
S2	P4	1.912642
S3	P5	1.915597
P4	O9	1.596953
P4	O8	1.588771
P4	O6	1.618134
P5	O10	1.593142
P5	O7	1.616931
P5	O11	1.591385
O6	C14	1.382484
O7	C15	1.376451
O8	C24	1.437806
O9	C25	1.433765
O10	C26	1.434474
O11	C27	1.433461
C12	C16	1.389897
C12	C18	1.393042
C13	C19	1.391160
C13	C17	1.391832
C14	C20	1.383861
C14	C22	1.387414
C15	C23	1.385846
C15	C21	1.387058
C16	H28	1.082155
C16	C20	1.387475
C17	H29	1.081806
C17	C21	1.384322
C18	C22	1.384390
C18	H30	1.082204
C19	C23	1.386960
C19	H31	1.082647
C20	H32	1.081425
C21	H33	1.082320
C22	H34	1.081880
C23	H35	1.081658
C24	H36	1.089285
C24	H38	1.086378
C24	H37	1.088911
C25	H39	1.089376
C25	H40	1.089660
C25	H41	1.086490
C26	H44	1.089724
C26	H43	1.086453
C26	H42	1.089812
C27	H47	1.089711
C27	H46	1.089098
C27	H45	1.086500

Solvation input


CPCM Dielectric	-0.03748787Eh
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	-2950.72084395	Eh
Nuclear Repulsion	3265.30502981	Eh
Electronic Energy	-6216.02587376	Eh
One Electron Energy	-10562.52075956	Eh
Two Electron Energy	4346.49488579	Eh
Potential Energy	-5893.25920749	Eh
Kinetic Energy	2942.53836353	Eh
Virial Ratio	2.00278076
Dispersion correction	-0.023191162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.94123	1.12739	-0.81384
y	2.21795	-2.58581	-0.36786
z	4.85047	-3.56472	1.28576
μ [Debye]			3.97921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72084395	Eh
Final Single Point Energy	-2950.74403512
CPCM Dielectric	-0.03748787	Eh
Nuclear Repulsion	3265.30502981	Eh
Dispersion correction	-0.023191162	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License