Temephos_CONF7_water

Title:	Temephos_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391959
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_CONF7_water
S	0.020171	-3.515693	0.047782
S	-4.151312	1.369529	2.574238
S	3.771563	1.903359	-2.068759
P	-5.270979	0.961940	1.074938
P	5.145539	1.152049	-0.966378
O	-4.550687	0.234448	-0.177192
O	5.007594	-0.423717	-0.629434
O	-5.985710	2.182043	0.341169
O	-6.499650	-0.021384	1.311028
O	6.636139	1.204635	-1.521961
O	5.332212	1.738326	0.501771
C	-1.295860	-2.333722	0.010845
C	1.459381	-2.512493	-0.178247
C	-3.477233	-0.625209	-0.067823
C	3.803059	-1.077234	-0.483316
C	-1.284301	-1.222796	-0.827431
C	1.737344	-1.440168	0.665910
C	-2.412411	-2.582123	0.801799
C	2.365583	-2.859330	-1.172399
C	-2.365458	-0.358175	-0.851342
C	2.902575	-0.710748	0.507796
C	-3.511869	-1.737638	0.756395
C	3.543545	-2.142454	-1.325765
C	-5.277904	3.404491	0.095607
C	-7.313149	0.087457	2.487398
C	6.922222	0.937975	-2.900967
C	5.366931	3.153913	0.729860
H	-0.431399	-1.016388	-1.460242
H	1.045803	-1.168564	1.452584
H	-2.435923	-3.437289	1.464886
H	2.154452	-3.683076	-1.841231
H	-2.349958	0.512402	-1.493941
H	3.115533	0.113171	1.176150
H	-4.378742	-1.961760	1.363765
H	4.250551	-2.410824	-2.099658
H	-5.971965	4.065222	-0.415822
H	-4.408660	3.237249	-0.540345
H	-4.961957	3.865956	1.030581
H	-6.718548	-0.065708	3.387170
H	-7.808440	1.056409	2.536766
H	-8.063522	-0.694764	2.415627
H	6.611293	-0.068145	-3.182541
H	6.432271	1.664921	-3.547473
H	7.999237	1.023016	-3.014313
H	6.210986	3.614411	0.217163
H	4.439919	3.623726	0.403048
H	5.481574	3.290598	1.801395

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	1.768848
S1	C12	1.769282
S2	P4	1.915120
S3	P5	1.915077
P4	O9	1.591319
P4	O8	1.593082
P4	O6	1.617373
P5	O11	1.591863
P5	O10	1.591643
P5	O7	1.617281
O6	C14	1.379592
O7	C15	1.378165
O8	C24	1.433760
O9	C25	1.434390
O10	C26	1.433391
O11	C27	1.434265
C12	C16	1.391760
C12	C18	1.390682
C13	C17	1.392747
C13	C19	1.389185
C14	C22	1.384931
C14	C20	1.386093
C15	C21	1.388339
C15	C23	1.382665
C16	H28	1.081895
C16	C20	1.384573
C17	C21	1.383769
C17	H29	1.082060
C18	C22	1.387092
C18	H30	1.082380
C19	C23	1.387453
C19	H31	1.081883
C20	H32	1.082164
C21	H33	1.082077
C22	H34	1.081942
C23	H35	1.082031
C24	H36	1.086207
C24	H37	1.089950
C24	H38	1.089472
C25	H40	1.089320
C25	H39	1.089311
C25	H41	1.086315
C26	H44	1.086297
C26	H43	1.089253
C26	H42	1.090063
C27	H45	1.089654
C27	H47	1.086284
C27	H46	1.089441

Solvation input


CPCM Dielectric	-0.03604084Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.72171046	Eh
Nuclear Repulsion	3292.43661478	Eh
Electronic Energy	-6243.15832524	Eh
One Electron Energy	-10616.91792090	Eh
Two Electron Energy	4373.75959566	Eh
Potential Energy	-5893.28330817	Eh
Kinetic Energy	2942.56159771	Eh
Virial Ratio	2.00277313
Dispersion correction	-0.023177477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.40099	-0.03885	0.36214
y	8.90492	-7.88915	1.01578
z	-0.32842	0.04846	-0.27996
μ [Debye]			2.83194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72171046	Eh
Final Single Point Energy	-2950.74488793
CPCM Dielectric	-0.03604084	Eh
Nuclear Repulsion	3292.43661478	Eh
Dispersion correction	-0.023177477	Eh

Report data

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