Temephos_CONF143_gas

Title:	Temephos_CONF143_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392711
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_CONF143_gas
S	-0.012219	-4.249826	-0.046437
S	-3.116665	1.241874	3.017735
S	1.873045	1.826864	-1.931223
P	-3.698045	1.221819	1.193159
P	3.553918	1.549773	-1.061254
O	-4.247532	-0.190542	0.619082
O	4.010683	0.015533	-0.847757
O	-2.616746	1.703100	0.118328
O	-4.984515	2.072361	0.806514
O	4.843950	2.154466	-1.775576
O	3.720325	2.117846	0.420109
C	-1.391753	-3.142495	0.119143
C	1.245947	-3.008935	-0.236136
C	-3.336823	-1.207105	0.447822
C	3.100946	-0.989423	-0.617550
C	-2.033267	-3.001486	1.341918
C	2.072674	-3.021869	-1.350892
C	-1.777281	-2.351141	-0.958334
C	1.389235	-1.999087	0.710640
C	-3.010222	-2.030779	1.512084
C	3.004014	-2.011612	-1.543377
C	-2.743951	-1.376129	-0.795760
C	2.307633	-0.984076	0.520453
C	-1.205687	1.623881	0.320929
C	-5.166361	3.380202	1.333508
C	5.030010	2.026817	-3.179774
C	3.298891	3.438449	0.742329
H	-1.741080	-3.624289	2.176928
H	1.966722	-3.803265	-2.091664
H	-1.290500	-2.472995	-1.916712
H	0.761995	-1.990494	1.592222
H	-3.489385	-1.889617	2.470929
H	3.632008	-2.004064	-2.424226
H	-3.028222	-0.736777	-1.620697
H	2.408957	-0.197088	1.255914
H	-0.941545	1.874151	1.348725
H	-0.746213	2.334539	-0.360871
H	-0.834677	0.626107	0.086269
H	-6.184510	3.674853	1.092879
H	-5.031052	3.394753	2.415799
H	-4.473087	4.087528	0.875941
H	5.253289	0.994402	-3.452877
H	4.147448	2.360008	-3.727400
H	5.878268	2.653563	-3.442678
H	3.961250	4.180290	0.294986
H	2.276980	3.620678	0.406322
H	3.345187	3.527668	1.824622

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	1.777295
S1	C12	1.776714
S2	P4	1.915067
S3	P5	1.912841
P4	O8	1.598781
P4	O9	1.589944
P4	O6	1.620575
P5	O11	1.595254
P5	O10	1.593767
P5	O7	1.614964
O6	C14	1.375544
O7	C15	1.374974
O8	C24	1.427729
O9	C25	1.421703
O10	C26	1.422211
O11	C27	1.423174
C12	C18	1.391341
C12	C16	1.388021
C13	C19	1.391657
C13	C17	1.387921
C14	C20	1.384832
C14	C22	1.388007
C15	C23	1.387236
C15	C21	1.382542
C16	C20	1.387685
C16	H28	1.081896
C17	C21	1.387467
C17	H29	1.081919
C18	H30	1.081801
C18	C22	1.382581
C19	C23	1.381982
C19	H31	1.081985
C20	H32	1.081160
C21	H33	1.081817
C22	H34	1.081713
C23	H35	1.081906
C24	H38	1.090076
C24	H37	1.086739
C24	H36	1.090308
C25	H39	1.086899
C25	H40	1.090813
C25	H41	1.091012
C26	H42	1.091018
C26	H44	1.086955
C26	H43	1.090792
C27	H47	1.086951
C27	H46	1.091059
C27	H45	1.090488

Total SCF energy

	Value	Units
Total Energy	-2950.70779726	Eh
Nuclear Repulsion	3522.79148990	Eh
Electronic Energy	-6473.49928716	Eh
One Electron Energy	-11075.74585282	Eh
Two Electron Energy	4602.24656566	Eh
Potential Energy	-5893.36068362	Eh
Kinetic Energy	2942.65288636	Eh
Virial Ratio	2.00273730
Dispersion correction	-0.027357704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.33160	-5.21796	1.11364
y	12.72360	-11.48162	1.24198
z	-3.30305	2.58995	-0.71310
μ [Debye]			4.61126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.70779726	Eh
Final Single Point Energy	-2950.73515496
Nuclear Repulsion	3522.7914899	Eh
Dispersion correction	-0.027357704	Eh

Report data

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