Temephos_CONF42_gas

Title:	Temephos_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392658
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_CONF42_gas
S	0.064807	-4.186874	0.276747
S	-3.329552	1.336063	2.922380
S	2.020406	1.941605	-1.603365
P	-3.866150	1.305528	1.085108
P	3.802255	1.461594	-1.102802
O	-4.249560	-0.148246	0.477066
O	4.145301	-0.115470	-1.038760
O	-2.827704	1.836379	0.004907
O	-5.183701	2.115197	0.700379
O	4.978870	1.986762	-2.041542
O	4.316017	1.927419	0.333135
C	-1.292825	-3.041536	0.306944
C	1.352652	-3.012413	-0.059455
C	-3.286557	-1.129970	0.420267
C	3.227085	-1.070897	-0.678986
C	-2.073196	-2.916197	1.447800
C	2.124076	-3.128912	-1.207278
C	-1.549678	-2.233228	-0.796447
C	1.562892	-1.939490	0.800597
C	-3.077324	-1.959765	1.507654
C	3.065049	-2.158302	-1.518829
C	-2.535742	-1.267266	-0.738430
C	2.492867	-0.965043	0.493762
C	-1.714723	2.673089	0.305923
C	-6.349036	2.043362	1.512160
C	4.861267	1.944692	-3.458286
C	4.099970	3.260373	0.783184
H	-1.875362	-3.542500	2.307413
H	1.965949	-3.960756	-1.880781
H	-0.951534	-2.335468	-1.692070
H	0.974967	-1.850568	1.704397
H	-3.669804	-1.836649	2.403564
H	3.651082	-2.232163	-2.425259
H	-2.720869	-0.617672	-1.582921
H	2.644315	-0.132148	1.166840
H	-1.976785	3.715200	0.125892
H	-0.901165	2.381823	-0.354574
H	-1.396449	2.555303	1.341823
H	-6.826391	1.065842	1.430090
H	-6.114532	2.241367	2.558939
H	-7.033930	2.803598	1.145090
H	4.909199	0.918368	-3.825217
H	3.928555	2.401419	-3.791659
H	5.702893	2.503364	-3.859671
H	3.055591	3.552938	0.665226
H	4.364994	3.282339	1.837096
H	4.733568	3.963241	0.241192

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	1.775087
S1	C12	1.776478
S2	P4	1.914272
S3	P5	1.912056
P4	O9	1.593587
P4	O8	1.589656
P4	O6	1.621782
P5	O11	1.594635
P5	O10	1.594195
P5	O7	1.615213
O6	C14	1.376366
O7	C15	1.373098
O8	C24	1.424577
O9	C25	1.422025
O10	C26	1.422239
O11	C27	1.423372
C12	C18	1.391692
C12	C16	1.387891
C13	C19	1.391062
C13	C17	1.387863
C14	C20	1.383744
C14	C22	1.387499
C15	C23	1.387667
C15	C21	1.383489
C16	C20	1.388027
C16	H28	1.081817
C17	C21	1.387292
C17	H29	1.081931
C18	H30	1.081836
C18	C22	1.381583
C19	C23	1.381502
C19	H31	1.081858
C20	H32	1.081131
C21	H33	1.081899
C22	H34	1.081392
C23	H35	1.081520
C24	H36	1.089533
C24	H37	1.087644
C24	H38	1.090074
C25	H39	1.090939
C25	H40	1.090846
C25	H41	1.087097
C26	H42	1.090998
C26	H44	1.086995
C26	H43	1.090729
C27	H45	1.090979
C27	H47	1.090516
C27	H46	1.086946

Total SCF energy

	Value	Units
Total Energy	-2950.70879609	Eh
Nuclear Repulsion	3469.31058154	Eh
Electronic Energy	-6420.01937762	Eh
One Electron Energy	-10969.21165160	Eh
Two Electron Energy	4549.19227398	Eh
Potential Energy	-5893.36122704	Eh
Kinetic Energy	2942.65243095	Eh
Virial Ratio	2.00273779
Dispersion correction	-0.025073352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.77305	-2.12209	0.65096
y	11.10667	-10.03845	1.06822
z	-2.83984	2.19333	-0.64650
μ [Debye]			3.57916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.70879609	Eh
Final Single Point Energy	-2950.73386944
Nuclear Repulsion	3469.31058154	Eh
Dispersion correction	-0.025073352	Eh

Report data

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