Temephos_CONF178_gas

Title:	Temephos_CONF178_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392697
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_CONF178_gas
S	0.104146	-2.717029	0.696329
S	-6.744632	-1.197235	0.826729
S	5.643965	2.022557	1.210472
P	-6.015135	0.464191	0.225924
P	5.996433	1.061936	-0.403077
O	-4.719173	0.388700	-0.734088
O	4.743401	0.422374	-1.188462
O	-5.495884	1.482710	1.338218
O	-6.964565	1.393709	-0.656956
O	6.679548	1.877893	-1.591606
O	6.948200	-0.211886	-0.297255
C	-1.306851	-1.749078	0.249296
C	1.449967	-1.704481	0.156943
C	-3.602943	-0.334335	-0.377213
C	3.682326	-0.272385	-0.674873
C	-1.413657	-0.403369	0.588389
C	1.469023	-1.101522	-1.097749
C	-2.362039	-2.377621	-0.400546
C	2.557188	-1.577267	0.984353
C	-2.556156	0.307970	0.267869
C	2.570796	-0.373363	-1.502736
C	-3.519639	-1.676447	-0.702315
C	3.682247	-0.877123	0.571459
C	-6.174790	1.620662	2.581992
C	-7.859176	0.841419	-1.614966
C	6.281939	3.211667	-1.888072
C	8.139465	-0.159507	0.480379
H	-0.599913	0.090868	1.102328
H	0.617440	-1.194789	-1.758596
H	-2.279347	-3.420722	-0.675865
H	2.548145	-2.028171	1.967935
H	-2.640350	1.356032	0.521293
H	2.584656	0.102480	-2.474361
H	-4.345507	-2.166609	-1.198924
H	4.530221	-0.801259	1.237027
H	-7.111818	2.164151	2.457039
H	-5.518231	2.188258	3.236335
H	-6.381648	0.648236	3.029809
H	-8.538085	1.638509	-1.906674
H	-7.320939	0.491722	-2.496801
H	-8.430366	0.013575	-1.193039
H	5.308778	3.228228	-2.380283
H	6.236449	3.822396	-0.985427
H	7.028878	3.620307	-2.563663
H	8.520432	-1.175676	0.539279
H	8.888830	0.475697	0.006613
H	7.939160	0.213312	1.485766

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	1.768453
S1	C12	1.768525
S2	P4	1.911405
S3	P5	1.910646
P4	O6	1.614571
P4	O9	1.595274
P4	O8	1.595055
P5	O7	1.611198
P5	O10	1.595316
P5	O11	1.593638
O6	C14	1.376993
O7	C15	1.368336
O8	C24	1.423699
O9	C25	1.422370
O10	C26	1.423003
O11	C27	1.423577
C12	C16	1.391878
C12	C18	1.389526
C13	C19	1.388067
C13	C17	1.392183
C14	C20	1.387245
C14	C22	1.383436
C15	C21	1.389623
C15	C23	1.385298
C16	H28	1.081935
C16	C20	1.383488
C17	C21	1.381352
C17	H29	1.081948
C18	C22	1.386632
C18	H30	1.081988
C19	C23	1.387963
C19	H31	1.082049
C20	H32	1.081548
C21	H33	1.081977
C22	H34	1.081174
C23	H35	1.080646
C24	H37	1.086922
C24	H36	1.090420
C24	H38	1.090386
C25	H40	1.090697
C25	H39	1.086905
C25	H41	1.090691
C26	H44	1.086889
C26	H42	1.090682
C26	H43	1.090792
C27	H46	1.090636
C27	H47	1.090834
C27	H45	1.086832

Total SCF energy

	Value	Units
Total Energy	-2950.71096321	Eh
Nuclear Repulsion	3234.56448570	Eh
Electronic Energy	-6185.27544890	Eh
One Electron Energy	-10499.66615852	Eh
Two Electron Energy	4314.39070962	Eh
Potential Energy	-5893.35099013	Eh
Kinetic Energy	2942.64002693	Eh
Virial Ratio	2.00274275
Dispersion correction	-0.022447350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.03425	-0.70749	0.32677
y	7.38964	-6.42337	0.96627
z	-1.94317	1.29268	-0.65050
μ [Debye]			3.07504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71096321	Eh
Final Single Point Energy	-2950.73341056
Nuclear Repulsion	3234.5644857	Eh
Dispersion correction	-0.022447350	Eh

Report data

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