Temephos_CONF294_water

Title:	Temephos_CONF294_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392132
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_CONF294_water
S	-0.056001	-3.529548	0.015613
S	-3.752338	2.436985	-0.114775
S	4.841149	0.944134	1.681787
P	-5.176611	1.187346	0.170662
P	5.089584	1.161497	-0.205467
O	-4.804901	-0.152742	0.999216
O	4.594401	-0.062672	-1.139791
O	-5.874777	0.565368	-1.117232
O	-6.434661	1.685450	1.008345
O	4.357379	2.389285	-0.907574
O	6.583721	1.333522	-0.735275
C	-1.432703	-2.444705	0.262088
C	1.285510	-2.413193	-0.281787
C	-3.672652	-0.893931	0.718573
C	3.484635	-0.825999	-0.827296
C	-1.411365	-1.463182	1.250338
C	1.130091	-1.224541	-0.988887
C	-2.581720	-2.640233	-0.494341
C	2.551313	-2.797455	0.151025
C	-2.526357	-0.673276	1.468075
C	2.228605	-0.420777	-1.249024
C	-3.712298	-1.868597	-0.263007
C	3.655845	-2.007247	-0.127212
C	-5.989012	1.315024	-2.334435
C	-6.275379	2.532691	2.153049
C	4.164586	3.630121	-0.214482
C	7.617399	0.453160	-0.272111
H	-0.524444	-1.310555	1.851201
H	0.154885	-0.915224	-1.341193
H	-2.602975	-3.394745	-1.269689
H	2.683381	-3.712010	0.715020
H	-2.516029	0.090561	2.234222
H	2.107248	0.503312	-1.799216
H	-4.611159	-2.034106	-0.841912
H	4.640259	-2.309348	0.205040
H	-6.573089	2.223256	-2.188779
H	-6.501007	0.671719	-3.044514
H	-5.006292	1.574125	-2.725820
H	-7.275896	2.782682	2.494553
H	-5.741045	2.018682	2.951583
H	-5.745178	3.447728	1.890924
H	3.652040	4.291235	-0.907613
H	3.548026	3.487478	0.671869
H	5.115906	4.077686	0.071003
H	7.758331	0.549329	0.804138
H	7.393101	-0.585082	-0.517978
H	8.529637	0.750144	-0.781880

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	1.770409
S1	C12	1.770012
S2	P4	1.916149
S3	P5	1.915906
P4	O8	1.591529
P4	O9	1.591386
P4	O6	1.618798
P5	O10	1.592652
P5	O11	1.594595
P5	O7	1.617639
O6	C14	1.382067
O7	C15	1.382715
O8	C24	1.434091
O9	C25	1.433016
O10	C26	1.434301
O11	C27	1.434590
C12	C18	1.389481
C12	C16	1.393011
C13	C19	1.391848
C13	C17	1.391776
C14	C20	1.387240
C14	C22	1.383851
C15	C21	1.385522
C15	C23	1.383755
C16	H28	1.082109
C16	C20	1.383679
C17	C21	1.385800
C17	H29	1.082046
C18	H30	1.082083
C18	C22	1.388216
C19	H31	1.082563
C19	C23	1.386303
C20	H32	1.081913
C21	H33	1.082303
C22	H34	1.081885
C23	H35	1.082002
C24	H38	1.089061
C24	H36	1.089609
C24	H37	1.086367
C25	H41	1.089548
C25	H40	1.089667
C25	H39	1.086349
C26	H43	1.089087
C26	H44	1.089415
C26	H42	1.086373
C27	H47	1.086389
C27	H45	1.089689
C27	H46	1.090278

Solvation input


CPCM Dielectric	-0.03489728Eh
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	-2950.72142037	Eh
Nuclear Repulsion	3312.95763614	Eh
Electronic Energy	-6263.67905650	Eh
One Electron Energy	-10657.91979293	Eh
Two Electron Energy	4394.24073643	Eh
Potential Energy	-5893.27269432	Eh
Kinetic Energy	2942.55127395	Eh
Virial Ratio	2.00277655
Dispersion correction	-0.023270207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.87974	0.39311	-0.48663
y	8.30043	-7.49051	0.80992
z	-1.66794	1.17675	-0.49119
μ [Debye]			2.70680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72142037	Eh
Final Single Point Energy	-2950.74469057
CPCM Dielectric	-0.03489728	Eh
Nuclear Repulsion	3312.95763614	Eh
Dispersion correction	-0.023270207	Eh

Report data

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