Temephos_CONF114_gas

Title:	Temephos_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392732
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_CONF114_gas
S	-0.095809	-3.333794	-0.134568
S	-3.863514	2.313572	1.197846
S	4.766065	1.003597	-2.914559
P	-5.305976	1.060779	1.187869
P	5.463223	0.872439	-1.142309
O	-5.119283	-0.251252	0.264313
O	4.435538	0.458047	0.028221
O	-6.720368	1.581289	0.664463
O	-5.706805	0.388997	2.577406
O	6.631061	-0.185419	-0.891644
O	6.100705	2.191036	-0.508261
C	-1.552042	-2.342884	0.006733
C	1.206445	-2.137732	-0.124427
C	-3.922584	-0.927898	0.201843
C	3.385952	-0.416203	-0.077381
C	-2.495899	-2.686491	0.966725
C	1.161778	-0.971429	0.633119
C	-1.806793	-1.282347	-0.858937
C	2.353032	-2.428793	-0.854039
C	-3.689311	-1.985784	1.061831
C	2.239642	-0.104825	0.639142
C	-2.981492	-0.561385	-0.749327
C	3.450227	-1.582801	-0.821344
C	-6.810721	2.431890	-0.471706
C	-5.759755	1.157608	3.774022
C	7.746222	-0.244308	-1.772898
C	5.463979	3.453991	-0.660805
H	-2.294659	-3.501288	1.649640
H	0.281255	-0.728124	1.212698
H	-1.078452	-1.012626	-1.612272
H	2.395526	-3.324971	-1.459235
H	-4.429960	-2.256333	1.802360
H	2.201240	0.807849	1.218892
H	-3.176680	0.273963	-1.407680
H	4.337977	-1.839871	-1.382426
H	-7.842536	2.769171	-0.529495
H	-6.561936	1.893060	-1.387374
H	-6.150667	3.294731	-0.373064
H	-5.886801	0.453837	4.592685
H	-4.839191	1.723839	3.920527
H	-6.606381	1.845012	3.761055
H	7.425410	-0.292846	-2.814967
H	8.396898	0.620983	-1.637793
H	8.298417	-1.146396	-1.522178
H	5.223822	3.653041	-1.706073
H	4.549492	3.506941	-0.067909
H	6.162693	4.204886	-0.300422

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	1.768200
S1	C12	1.767055
S2	P4	1.910572
S3	P5	1.908953
P4	O9	1.594606
P4	O8	1.595428
P4	O6	1.615313
P5	O10	1.595538
P5	O11	1.595963
P5	O7	1.611831
O6	C14	1.376169
O7	C15	1.370071
O8	C24	1.422169
O9	C25	1.423185
O10	C26	1.422554
O11	C27	1.422584
C12	C18	1.392487
C12	C16	1.389430
C13	C19	1.389860
C13	C17	1.391450
C14	C20	1.383155
C14	C22	1.387339
C15	C23	1.385122
C15	C21	1.387223
C16	C20	1.387180
C16	H28	1.082019
C17	H29	1.081864
C17	C21	1.383051
C18	H30	1.082009
C18	C22	1.382649
C19	C23	1.385860
C19	H31	1.082221
C20	H32	1.081731
C21	H33	1.081924
C22	H34	1.081357
C23	H35	1.081202
C24	H36	1.087079
C24	H38	1.090824
C24	H37	1.091183
C25	H40	1.090651
C25	H41	1.090627
C25	H39	1.087034
C26	H42	1.091414
C26	H44	1.086988
C26	H43	1.091037
C27	H45	1.090817
C27	H47	1.087162
C27	H46	1.091153

Total SCF energy

	Value	Units
Total Energy	-2950.71130488	Eh
Nuclear Repulsion	3280.34411881	Eh
Electronic Energy	-6231.05542370	Eh
One Electron Energy	-10591.33194624	Eh
Two Electron Energy	4360.27652254	Eh
Potential Energy	-5893.35038041	Eh
Kinetic Energy	2942.63907553	Eh
Virial Ratio	2.00274319
Dispersion correction	-0.022855119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.17747	-0.40707	-0.22960
y	8.25277	-7.52548	0.72730
z	2.28439	-1.77579	0.50860
μ [Debye]			2.33008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71130488	Eh
Final Single Point Energy	-2950.73416
Nuclear Repulsion	3280.34411881	Eh
Dispersion correction	-0.022855119	Eh

Report data

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