Temephos_CONF28_water

Title:	Temephos_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392134
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_CONF28_water
S	0.041884	-2.987540	0.312670
S	-5.248450	1.151944	2.669435
S	4.943085	0.953329	-2.757387
P	-5.857979	0.811781	0.886512
P	5.834241	0.757414	-1.073555
O	-4.730182	0.467996	-0.218363
O	4.914781	0.355432	0.194621
O	-6.622247	1.995899	0.145254
O	-6.847999	-0.415422	0.661834
O	6.965569	-0.357373	-0.948351
O	6.583323	2.038949	-0.498916
C	-1.336359	-1.885175	0.194407
C	1.453103	-1.925028	0.229847
C	-3.624551	-0.329709	-0.024609
C	3.776961	-0.417562	0.153380
C	-2.503656	-2.251163	0.856103
C	2.535907	-2.341880	-0.535839
C	-1.326782	-0.731382	-0.584603
C	1.546946	-0.747469	0.967489
C	-3.655287	-1.487893	0.736165
C	3.708979	-1.601179	-0.562970
C	-2.461137	0.056265	-0.674292
C	2.697547	0.018474	0.908942
C	-6.228800	3.360893	0.340029
C	-7.971417	-0.620177	1.529075
C	7.970951	-0.493068	-1.961241
C	6.023733	3.350511	-0.644207
H	-2.529672	-3.141609	1.471244
H	2.476033	-3.253174	-1.116613
H	-0.435979	-0.431110	-1.120060
H	0.720715	-0.413968	1.581469
H	-4.555795	-1.815197	1.237883
H	4.550806	-1.960042	-1.140139
H	-2.448408	0.960607	-1.268664
H	2.766858	0.942691	1.467749
H	-5.200383	3.526081	0.019235
H	-6.335214	3.651452	1.384587
H	-6.894891	3.964115	-0.270747
H	-8.651591	0.231057	1.504330
H	-8.490039	-1.500559	1.159584
H	-7.645310	-0.797207	2.553491
H	7.521049	-0.673706	-2.937226
H	8.602176	0.394055	-2.010399
H	8.578768	-1.349255	-1.682329
H	5.909821	3.610844	-1.695832
H	5.058783	3.426440	-0.143133
H	6.723480	4.038166	-0.177117

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	1.768426
S1	C12	1.768827
S2	P4	1.914693
S3	P5	1.915158
P4	O8	1.592390
P4	O6	1.615817
P4	O9	1.592685
P5	O10	1.593213
P5	O11	1.591749
P5	O7	1.617179
O6	C14	1.377060
O7	C15	1.376174
O8	C24	1.433857
O9	C25	1.433911
O10	C26	1.433580
O11	C27	1.433334
C12	C16	1.390817
C12	C18	1.392188
C13	C19	1.392684
C13	C17	1.390146
C14	C22	1.387298
C14	C20	1.386042
C15	C21	1.385182
C15	C23	1.387853
C16	H28	1.082575
C16	C20	1.386802
C17	C21	1.387614
C17	H29	1.082285
C18	H30	1.081854
C18	C22	1.383905
C19	H31	1.082059
C19	C23	1.383466
C20	H32	1.081556
C21	H33	1.081933
C22	H34	1.082254
C23	H35	1.082241
C24	H37	1.089426
C24	H38	1.086555
C24	H36	1.089880
C25	H41	1.089547
C25	H40	1.086538
C25	H39	1.089885
C26	H42	1.089765
C26	H44	1.086411
C26	H43	1.089885
C27	H45	1.089341
C27	H47	1.086595
C27	H46	1.089940

Solvation input


CPCM Dielectric	-0.03555997Eh
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	-2950.72051913	Eh
Nuclear Repulsion	3238.61475033	Eh
Electronic Energy	-6189.33526946	Eh
One Electron Energy	-10508.99135261	Eh
Two Electron Energy	4319.65608315	Eh
Potential Energy	-5893.26193299	Eh
Kinetic Energy	2942.54141386	Eh
Virial Ratio	2.00277961
Dispersion correction	-0.022675340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30266	0.36811	0.06545
y	7.56526	-6.39324	1.17202
z	-0.98567	0.81954	-0.16613
μ [Debye]			3.01342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72051913	Eh
Final Single Point Energy	-2950.74319447
CPCM Dielectric	-0.03555997	Eh
Nuclear Repulsion	3238.61475033	Eh
Dispersion correction	-0.022675340	Eh

Report data

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