Temephos_CONF887_octanol

Title:	Temephos_CONF887_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392260
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_CONF887_octanol
S	0.147085	-3.419430	0.338240
S	-4.307809	1.629955	2.541928
S	6.242980	2.323099	-2.150450
P	-5.165004	0.919449	0.980766
P	5.149838	1.262202	-0.994678
O	-5.073580	-0.681773	0.763785
O	3.872777	0.667692	-1.778628
O	-4.702951	1.533225	-0.416284
O	-6.750849	0.983834	0.907234
O	5.850642	0.020418	-0.276416
O	4.442082	1.978585	0.238641
C	-1.401031	-2.568625	0.452814
C	1.225060	-2.154504	-0.273707
C	-3.844205	-1.295623	0.662132
C	3.018194	-0.270575	-1.230202
C	-2.022445	-2.452535	1.689991
C	2.313944	-2.550297	-1.044967
C	-2.021330	-2.059329	-0.685188
C	1.047789	-0.805809	0.020227
C	-3.251413	-1.817666	1.798373
C	3.219023	-1.610843	-1.513124
C	-3.238785	-1.409424	-0.581962
C	1.937090	0.138609	-0.466402
C	-3.515228	2.300055	-0.627432
C	-7.434153	2.201035	1.224728
C	6.807421	-0.793284	-0.962084
C	5.208344	2.726808	1.188334
H	-1.545550	-2.845488	2.578389
H	2.460018	-3.593844	-1.294882
H	-1.552899	-2.161283	-1.655624
H	0.213963	-0.476404	0.626178
H	-3.739080	-1.729450	2.760092
H	4.057068	-1.923139	-2.123183
H	-3.723773	-1.015675	-1.465880
H	1.777857	1.187595	-0.254440
H	-3.223096	2.846334	0.269318
H	-3.730847	3.009907	-1.422898
H	-2.697779	1.648352	-0.934427
H	-7.160877	3.001578	0.536351
H	-8.496571	1.994119	1.125922
H	-7.223648	2.514565	2.247600
H	7.113427	-1.567728	-0.263049
H	6.376358	-1.262876	-1.846986
H	7.678891	-0.207405	-1.255007
H	4.496575	3.218026	1.846742
H	5.850440	2.072453	1.778161
H	5.817974	3.483652	0.692825

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	1.771030
S1	C12	1.770215
S2	P4	1.917506
S3	P5	1.912138
P4	O9	1.588854
P4	O8	1.594353
P4	O6	1.618441
P5	O10	1.596576
P5	O7	1.612112
P5	O11	1.592231
O6	C14	1.377864
O7	C15	1.382544
O8	C24	1.429440
O9	C25	1.431532
O10	C26	1.430971
O11	C27	1.431402
C12	C18	1.392552
C12	C16	1.389330
C13	C17	1.391820
C13	C19	1.391690
C14	C20	1.383826
C14	C22	1.388256
C15	C21	1.384448
C15	C23	1.385499
C16	C20	1.387504
C16	H28	1.082170
C17	C21	1.385970
C17	H29	1.082952
C18	H30	1.082390
C18	C22	1.383918
C19	H31	1.082104
C19	C23	1.385492
C20	H32	1.081899
C21	H33	1.082599
C22	H34	1.082387
C23	H35	1.081968
C24	H36	1.089919
C24	H38	1.089580
C24	H37	1.087726
C25	H39	1.090602
C25	H41	1.090358
C25	H40	1.086880
C26	H44	1.090192
C26	H42	1.087223
C26	H43	1.090589
C27	H47	1.090867
C27	H46	1.090121
C27	H45	1.086927

Solvation input


CPCM Dielectric	-0.03265676Eh
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	-2950.73423091	Eh
Nuclear Repulsion	3318.28540933	Eh
Electronic Energy	-6269.01964023	Eh
One Electron Energy	-10667.17329610	Eh
Two Electron Energy	4398.15365587	Eh
Potential Energy	-5893.30135510	Eh
Kinetic Energy	2942.56712419	Eh
Virial Ratio	2.00277550
Dispersion correction	-0.024253172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.21195	-2.39964	-0.18769
y	5.21467	-5.15971	0.05496
z	1.38015	-1.20006	0.18008
μ [Debye]			0.67575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73423091	Eh
Final Single Point Energy	-2950.75848408
CPCM Dielectric	-0.03265676	Eh
Nuclear Repulsion	3318.28540933	Eh
Dispersion correction	-0.024253172	Eh

Report data

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