Temephos_CONF566_octanol

Title:	Temephos_CONF566_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392384
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_CONF566_octanol
S	-0.029069	-3.230200	-0.349633
S	-4.230298	2.557350	0.175386
S	5.135169	0.605924	-2.613660
P	-5.410288	1.185231	0.788005
P	5.641535	0.698312	-0.768102
O	-5.133445	-0.324654	0.282080
O	4.445073	0.580083	0.313872
O	-6.908373	1.397165	0.305590
O	-5.465669	0.933955	2.366633
O	6.638643	-0.413831	-0.218757
O	6.345869	2.036883	-0.272921
C	-1.499242	-2.262895	-0.163259
C	1.262466	-2.040074	-0.128032
C	-3.902030	-0.918281	0.158740
C	3.399088	-0.302666	0.146167
C	-2.480436	-2.338774	-1.144683
C	2.418193	-2.448964	0.529590
C	-1.730416	-1.502435	0.979233
C	1.183946	-0.749686	-0.644940
C	-3.684115	-1.669773	-0.983571
C	3.496320	-1.585401	0.656159
C	-2.922994	-0.818112	1.139692
C	2.248394	0.123370	-0.499345
C	-7.954287	0.448617	0.563594
C	-5.493819	2.039523	3.275680
C	7.732513	-0.888835	-1.011273
C	5.855620	3.319988	-0.674393
H	-2.310530	-2.916706	-2.043854
H	2.485630	-3.443732	0.951659
H	-0.980919	-1.441209	1.757845
H	0.295599	-0.417631	-1.166497
H	-4.448927	-1.731258	-1.747158
H	4.392540	-1.906197	1.171444
H	-3.086009	-0.247816	2.044219
H	2.184835	1.129216	-0.893459
H	-8.893675	0.976119	0.417665
H	-7.920384	0.067109	1.584124
H	-7.898436	-0.382025	-0.139088
H	-4.573540	2.619838	3.210753
H	-6.347115	2.692024	3.086825
H	-5.583830	1.618042	4.273675
H	8.435461	-0.087054	-1.238558
H	8.237202	-1.646469	-0.417297
H	7.378659	-1.336753	-1.939592
H	4.843291	3.490294	-0.305964
H	6.522061	4.058435	-0.235839
H	5.869206	3.423905	-1.759516

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	1.770189
S1	C12	1.769696
S2	P4	1.910599
S3	P5	1.915992
P4	O8	1.588049
P4	O9	1.599460
P4	O6	1.616278
P5	O11	1.591560
P5	O7	1.617457
P5	O10	1.591498
O6	C14	1.372585
O7	C15	1.378933
O8	C24	1.435356
O9	C25	1.431586
O10	C26	1.431874
O11	C27	1.431042
C12	C16	1.389853
C12	C18	1.391772
C13	C17	1.391173
C13	C19	1.392286
C14	C22	1.389537
C14	C20	1.384594
C15	C23	1.386466
C15	C21	1.383819
C16	H28	1.082304
C16	C20	1.386493
C17	H29	1.082706
C17	C21	1.387126
C18	C22	1.384300
C18	H30	1.082465
C19	H31	1.082332
C19	C23	1.384368
C20	H32	1.082489
C21	H33	1.082423
C22	H34	1.081656
C23	H35	1.082170
C24	H37	1.090036
C24	H36	1.087200
C24	H38	1.089425
C25	H39	1.089906
C25	H40	1.090659
C25	H41	1.087080
C26	H44	1.089779
C26	H43	1.086981
C26	H42	1.090251
C27	H45	1.090667
C27	H46	1.087096
C27	H47	1.090172

Solvation input


CPCM Dielectric	-0.03270947Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.73587257	Eh
Nuclear Repulsion	3269.47703573	Eh
Electronic Energy	-6220.21290830	Eh
One Electron Energy	-10570.78287531	Eh
Two Electron Energy	4350.56996701	Eh
Potential Energy	-5893.28906494	Eh
Kinetic Energy	2942.55319237	Eh
Virial Ratio	2.00278081
Dispersion correction	-0.023273760	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.82623	0.96019	-0.86603
y	3.02633	-3.15312	-0.12679
z	6.71655	-4.91500	1.80155
μ [Debye]			5.09100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73587257	Eh
Final Single Point Energy	-2950.75914633
CPCM Dielectric	-0.03270947	Eh
Nuclear Repulsion	3269.47703573	Eh
Dispersion correction	-0.023273760	Eh

Report data

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