Temephos_CONF669_water

Title:	Temephos_CONF669_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391973
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_CONF669_water
S	0.020313	-2.454776	1.291821
S	-5.447064	1.789857	1.956815
S	6.730979	-1.080141	-0.414113
P	-6.062972	0.772565	0.457477
P	5.999736	0.654717	-0.763296
O	-4.901951	0.265160	-0.560792
O	4.412838	0.720112	-1.065973
O	-7.041600	1.467549	-0.588011
O	-6.871197	-0.525213	0.882519
O	6.124350	1.753270	0.381363
O	6.549936	1.446811	-2.029578
C	-1.421404	-1.596250	0.724149
C	1.336847	-1.507442	0.583261
C	-3.756157	-0.351087	-0.093934
C	3.441438	-0.057111	-0.480976
C	-2.563548	-2.347773	0.465471
C	1.415254	-1.296018	-0.791221
C	-1.461923	-0.211920	0.579236
C	2.331322	-1.005440	1.412797
C	-3.738566	-1.725376	0.070622
C	2.462050	-0.565740	-1.323335
C	-2.626535	0.411250	0.161334
C	3.394485	-0.285772	0.884433
C	-6.762813	2.773053	-1.111232
C	-7.550694	-1.364068	-0.067620
C	7.323844	1.892963	1.154682
C	6.791177	0.781872	-3.275767
H	-2.544158	-3.425816	0.561276
H	0.656642	-1.694650	-1.452108
H	-0.587717	0.390924	0.787177
H	2.279533	-1.159048	2.482590
H	-4.621038	-2.316465	-0.138338
H	2.520442	-0.391030	-2.389784
H	-2.652256	1.485624	0.037349
H	4.145908	0.116075	1.550907
H	-5.909675	2.747192	-1.788706
H	-6.567830	3.483451	-0.307682
H	-7.647568	3.085865	-1.658510
H	-6.962335	-1.521651	-0.970702
H	-7.707222	-2.320991	0.422430
H	-8.514814	-0.931410	-0.329439
H	7.105232	2.616590	1.934971
H	7.608172	0.945536	1.611876
H	8.143981	2.262360	0.539612
H	5.864338	0.398482	-3.702347
H	7.212700	1.525722	-3.946390
H	7.501651	-0.035190	-3.152735

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	1.769961
S1	C12	1.771402
S2	P4	1.913698
S3	P5	1.914779
P4	O6	1.625516
P4	O8	1.591779
P4	O9	1.586857
P5	O10	1.591412
P5	O11	1.591730
P5	O7	1.616829
O6	C14	1.382230
O7	C15	1.374742
O8	C24	1.433814
O9	C25	1.438109
O10	C26	1.433988
O11	C27	1.432944
C12	C18	1.392484
C12	C16	1.391472
C13	C19	1.388926
C13	C17	1.392856
C14	C20	1.384218
C14	C22	1.386494
C15	C23	1.385219
C15	C21	1.388335
C16	C20	1.387066
C16	H28	1.082465
C17	C21	1.382835
C17	H29	1.082207
C18	C22	1.385389
C18	H30	1.082080
C19	C23	1.388311
C19	H31	1.082005
C20	H32	1.082500
C21	H33	1.082242
C22	H34	1.081810
C23	H35	1.081806
C24	H37	1.090127
C24	H36	1.089718
C24	H38	1.086350
C25	H39	1.089291
C25	H41	1.088701
C25	H40	1.086440
C26	H44	1.089674
C26	H43	1.089719
C26	H42	1.086406
C27	H46	1.086614
C27	H45	1.089949
C27	H47	1.089725

Solvation input


CPCM Dielectric	-0.03969639Eh
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	-2950.72168473	Eh
Nuclear Repulsion	3238.95608676	Eh
Electronic Energy	-6189.67777149	Eh
One Electron Energy	-10509.47709543	Eh
Two Electron Energy	4319.79932394	Eh
Potential Energy	-5893.25797645	Eh
Kinetic Energy	2942.53629173	Eh
Virial Ratio	2.00278175
Dispersion correction	-0.023474123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45522	0.37195	-0.08327
y	3.85746	-3.31358	0.54389
z	-9.52816	7.02411	-2.50405
μ [Debye]			6.51663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72168473	Eh
Final Single Point Energy	-2950.74515885
CPCM Dielectric	-0.03969639	Eh
Nuclear Repulsion	3238.95608676	Eh
Dispersion correction	-0.023474123	Eh

Report data

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