Temephos_CONF483_water

Title:	Temephos_CONF483_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392073
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_CONF483_water
S	0.102364	-3.809309	-0.218886
S	-6.284936	1.914190	1.412099
S	3.552417	1.993354	0.863371
P	-4.973310	0.920717	0.434389
P	4.783308	1.360831	-0.458859
O	-4.523784	-0.409264	1.230809
O	4.786863	-0.237785	-0.713467
O	-3.623672	1.676962	0.041456
O	-5.402715	0.303095	-0.969737
O	4.612099	1.883013	-1.953111
O	6.331082	1.627486	-0.200626
C	-1.240338	-2.727749	0.184008
C	1.462639	-2.683193	-0.338855
C	-3.424233	-1.166159	0.850230
C	3.658318	-1.021096	-0.590504
C	-1.097327	-1.675224	1.084386
C	2.599982	-2.909735	0.425962
C	-2.487162	-2.994388	-0.371080
C	1.435969	-1.621236	-1.239141
C	-2.186529	-0.884313	1.407529
C	3.703454	-2.077454	0.300768
C	-3.586487	-2.217929	-0.033217
C	2.527888	-0.780452	-1.360158
C	-3.034400	2.664278	0.896071
C	-5.981123	1.136738	-1.982934
C	4.412107	3.277528	-2.222485
C	6.888522	1.509261	1.115555
H	-0.137400	-1.462931	1.536746
H	2.628186	-3.726165	1.135495
H	-2.609690	-3.804523	-1.078268
H	0.560683	-1.443340	-1.850081
H	-2.075698	-0.067791	2.109609
H	4.587697	-2.247307	0.901024
H	-4.556279	-2.437022	-0.459524
H	2.498733	0.037567	-2.068130
H	-2.718374	2.230638	1.844620
H	-3.730914	3.480566	1.084489
H	-2.163831	3.046464	0.369973
H	-5.248103	1.842082	-2.373496
H	-6.306321	0.476549	-2.782103
H	-6.842145	1.681994	-1.595296
H	4.283552	3.369068	-3.297233
H	3.519385	3.647614	-1.719207
H	5.276296	3.864761	-1.912872
H	7.951787	1.709728	1.019108
H	6.443432	2.237849	1.792003
H	6.748236	0.505634	1.516491

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	1.769994
S1	C12	1.770577
S2	P4	1.913967
S3	P5	1.914019
P4	O9	1.592927
P4	O8	1.596191
P4	O6	1.614066
P5	O11	1.591664
P5	O10	1.592098
P5	O7	1.618768
O6	C14	1.388072
O7	C15	1.379242
O8	C24	1.432620
O9	C25	1.433905
O10	C26	1.434305
O11	C27	1.434242
C12	C18	1.390607
C12	C16	1.392459
C13	C17	1.389178
C13	C19	1.392472
C14	C20	1.386337
C14	C22	1.383122
C15	C21	1.382858
C15	C23	1.388578
C16	H28	1.082200
C16	C20	1.384313
C17	H29	1.082031
C17	C21	1.387810
C18	H30	1.082334
C18	C22	1.387644
C19	H31	1.082137
C19	C23	1.383420
C20	H32	1.082547
C21	H33	1.082147
C22	H34	1.081774
C23	H35	1.082234
C24	H38	1.086617
C24	H37	1.089477
C24	H36	1.089799
C25	H39	1.089664
C25	H41	1.090379
C25	H40	1.086404
C26	H44	1.089736
C26	H43	1.089589
C26	H42	1.086273
C27	H47	1.089815
C27	H46	1.089278
C27	H45	1.086288

Solvation input


CPCM Dielectric	-0.03781209Eh
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	-2950.72127656	Eh
Nuclear Repulsion	3342.25712861	Eh
Electronic Energy	-6292.97840517	Eh
One Electron Energy	-10715.68587696	Eh
Two Electron Energy	4422.70747179	Eh
Potential Energy	-5893.27947657	Eh
Kinetic Energy	2942.55820001	Eh
Virial Ratio	2.00277414
Dispersion correction	-0.023822856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.00624	-5.64836	2.35788
y	10.38470	-9.24980	1.13490
z	-5.38783	4.03548	-1.35235
μ [Debye]			7.48708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72127656	Eh
Final Single Point Energy	-2950.74509941
CPCM Dielectric	-0.03781209	Eh
Nuclear Repulsion	3342.25712861	Eh
Dispersion correction	-0.023822856	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License