Temephos_CONF517_gas

Title:	Temephos_CONF517_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392644
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_CONF517_gas
S	-0.022424	-2.632268	-0.456700
S	-6.922386	-0.910562	0.064383
S	6.867057	-1.037086	-0.284772
P	-6.054880	0.791937	0.035493
P	6.073358	0.625249	0.225024
O	-4.610135	0.896729	0.745932
O	4.646581	0.995691	-0.433847
O	-6.807212	1.994898	0.765719
O	-5.722383	1.421052	-1.391026
O	5.746029	0.838517	1.770406
O	6.892174	1.948286	-0.126631
C	-1.377831	-1.548395	-0.112584
C	1.355906	-1.523113	-0.425863
C	-3.568842	0.055928	0.426758
C	3.582429	0.123585	-0.408820
C	-1.535873	-0.334266	-0.774866
C	1.526632	-0.587297	0.590486
C	-2.335333	-1.955821	0.807903
C	2.319193	-1.635716	-1.421174
C	-2.624281	0.473500	-0.499200
C	2.632638	0.243604	0.594888
C	-3.442286	-1.162428	1.069614
C	3.442846	-0.823313	-1.407851
C	-7.517997	1.789943	1.980177
C	-6.613737	1.284800	-2.491536
C	6.578970	0.300436	2.790747
C	7.580593	2.077690	-1.364229
H	-0.801138	-0.014571	-1.501863
H	0.788355	-0.500032	1.376554
H	-2.213313	-2.894514	1.332082
H	2.189353	-2.356635	-2.217496
H	-2.743424	1.425047	-0.999401
H	2.761309	0.983194	1.373540
H	-4.190288	-1.479323	1.783127
H	4.195612	-0.913665	-2.178766
H	-6.833529	1.616472	2.811590
H	-8.203871	0.945947	1.900095
H	-8.082081	2.699610	2.169304
H	-7.489647	1.922148	-2.365526
H	-6.067988	1.600922	-3.377004
H	-6.936631	0.250434	-2.613854
H	6.810075	-0.748124	2.601163
H	7.509266	0.863489	2.872959
H	6.026713	0.386867	3.723069
H	8.202522	2.965586	-1.285281
H	8.210442	1.208920	-1.559612
H	6.881336	2.206121	-2.191520

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	1.769455
S1	C12	1.769272
S2	P4	1.910996
S3	P5	1.911337
P4	O6	1.613379
P4	O9	1.594144
P4	O8	1.595728
P5	O11	1.595164
P5	O10	1.593999
P5	O7	1.614630
O6	C14	1.375903
O7	C15	1.376087
O8	C24	1.422016
O9	C25	1.422743
O10	C26	1.422820
O11	C27	1.422081
C12	C16	1.392014
C12	C18	1.389281
C13	C19	1.389693
C13	C17	1.392072
C14	C22	1.383355
C14	C20	1.387069
C15	C21	1.387061
C15	C23	1.383532
C16	H28	1.081927
C16	C20	1.383152
C17	C21	1.383353
C17	H29	1.081929
C18	C22	1.386835
C18	H30	1.082034
C19	C23	1.386641
C19	H31	1.081994
C20	H32	1.081590
C21	H33	1.081595
C22	H34	1.081217
C23	H35	1.081263
C24	H36	1.090796
C24	H38	1.086947
C24	H37	1.090489
C25	H40	1.087119
C25	H39	1.090555
C25	H41	1.090475
C26	H44	1.087052
C26	H43	1.090522
C26	H42	1.090335
C27	H45	1.086917
C27	H46	1.090709
C27	H47	1.090809

Total SCF energy

	Value	Units
Total Energy	-2950.71183827	Eh
Nuclear Repulsion	3238.55074151	Eh
Electronic Energy	-6189.26257978	Eh
One Electron Energy	-10507.70957110	Eh
Two Electron Energy	4318.44699132	Eh
Potential Energy	-5893.36128995	Eh
Kinetic Energy	2942.64945168	Eh
Virial Ratio	2.00273984
Dispersion correction	-0.022659107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01622	0.01033	-0.00589
y	8.59297	-7.12607	1.46690
z	1.30061	-1.08768	0.21293
μ [Debye]			3.76768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71183827	Eh
Final Single Point Energy	-2950.73449737
Nuclear Repulsion	3238.55074151	Eh
Dispersion correction	-0.022659107	Eh

Report data

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