Temephos_CONF182_gas

Title:	Temephos_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392695
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_CONF182_gas
S	0.165720	-3.222836	0.006422
S	-5.847692	0.310825	-2.157164
S	5.324213	1.325125	2.200027
P	-5.627511	0.825429	-0.330531
P	5.666312	1.039907	0.340605
O	-4.881284	-0.212478	0.651568
O	4.386187	0.867445	-0.625937
O	-6.958456	1.093894	0.504737
O	-4.783463	2.145720	-0.033854
O	6.436498	2.201248	-0.436255
O	6.521859	-0.244517	-0.056523
C	-1.312654	-2.268025	0.172830
C	1.403805	-1.969580	-0.149436
C	-3.698659	-0.864843	0.430224
C	3.421725	-0.092576	-0.421065
C	-1.616147	-1.226156	-0.695935
C	2.435910	-2.176420	-1.057445
C	-2.222030	-2.605470	1.167572
C	1.400635	-0.818856	0.633788
C	-2.791519	-0.509001	-0.560558
C	3.456691	-1.247276	-1.182850
C	-3.418444	-1.918199	1.286443
C	2.399716	0.127488	0.490081
C	-8.126678	0.304112	0.310792
C	-4.986410	3.321858	-0.808779
C	6.086253	3.566722	-0.249763
C	7.594016	-0.704176	0.758310
H	-0.922588	-0.958402	-1.481862
H	2.438309	-3.062632	-1.678526
H	-1.993400	-3.405178	1.859638
H	0.608832	-0.652149	1.351815
H	-2.991886	0.301531	-1.246315
H	4.258506	-1.403810	-1.891681
H	-4.127114	-2.182821	2.059734
H	2.392196	1.027945	1.088556
H	-8.943527	0.826342	0.801807
H	-8.010485	-0.681744	0.762136
H	-8.354782	0.186707	-0.749102
H	-5.941702	3.789360	-0.567157
H	-4.181133	4.006954	-0.556867
H	-4.955888	3.102359	-1.877067
H	6.874877	4.159655	-0.705862
H	5.139509	3.797265	-0.740089
H	6.012190	3.816468	0.809578
H	8.470236	-0.065267	0.643627
H	7.307422	-0.735399	1.809850
H	7.837515	-1.707850	0.419578

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	1.768558
S1	C12	1.767751
S2	P4	1.910467
S3	P5	1.912023
P4	O8	1.594102
P4	O9	1.594868
P4	O6	1.612025
P5	O7	1.613278
P5	O10	1.595434
P5	O11	1.593555
O6	C14	1.368640
O7	C15	1.376154
O8	C24	1.423416
O9	C25	1.423024
O10	C26	1.421960
O11	C27	1.422941
C12	C16	1.390091
C12	C18	1.389369
C13	C17	1.390145
C13	C19	1.391983
C14	C20	1.389667
C14	C22	1.386070
C15	C23	1.386765
C15	C21	1.383789
C16	H28	1.081849
C16	C20	1.383524
C17	H29	1.082183
C17	C21	1.386012
C18	C22	1.384875
C18	H30	1.082017
C19	H31	1.081807
C19	C23	1.383612
C20	H32	1.080450
C21	H33	1.081597
C22	H34	1.081766
C23	H35	1.081227
C24	H38	1.090500
C24	H36	1.086767
C24	H37	1.090470
C25	H40	1.086870
C25	H41	1.091032
C25	H39	1.090652
C26	H42	1.086979
C26	H43	1.090823
C26	H44	1.090900
C27	H46	1.090343
C27	H47	1.086919
C27	H45	1.090467

Total SCF energy

	Value	Units
Total Energy	-2950.71060149	Eh
Nuclear Repulsion	3261.23880788	Eh
Electronic Energy	-6211.94940937	Eh
One Electron Energy	-10552.99499263	Eh
Two Electron Energy	4341.04558326	Eh
Potential Energy	-5893.36082436	Eh
Kinetic Energy	2942.65022287	Eh
Virial Ratio	2.00273916
Dispersion correction	-0.022474728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.75531	-0.81586	-0.06055
y	7.93546	-7.04114	0.89432
z	-0.03495	0.01734	-0.01761
μ [Debye]			2.27882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71060149	Eh
Final Single Point Energy	-2950.73307622
Nuclear Repulsion	3261.23880788	Eh
Dispersion correction	-0.022474728	Eh

Report data

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