Temephos_CONF150_octanol

Title:	Temephos_CONF150_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392566
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_CONF150_octanol
S	0.160620	-3.279705	0.734643
S	-3.967269	2.135234	0.102142
S	5.320139	1.254043	1.393684
P	-5.416070	0.885138	0.023650
P	5.485654	0.986644	-0.496383
O	-5.104651	-0.604271	0.574974
O	4.129024	0.612382	-1.292533
O	-6.013097	0.531964	-1.408673
O	-6.735808	1.236791	0.841960
O	5.992585	2.215379	-1.370795
O	6.451538	-0.176648	-0.991129
C	-1.381271	-2.410645	0.666546
C	1.304995	-2.076561	0.117393
C	-3.854113	-1.173570	0.580243
C	3.213094	-0.290411	-0.794541
C	-2.092516	-2.190740	1.839593
C	2.375536	-2.525943	-0.649098
C	-1.921521	-2.011581	-0.553416
C	1.198799	-0.722994	0.424506
C	-3.332612	-1.569746	1.799077
C	3.340271	-1.635363	-1.096163
C	-3.153958	-1.383881	-0.600246
C	2.148389	0.172555	-0.037299
C	-6.336037	1.568008	-2.343454
C	-6.658268	1.772351	2.167205
C	5.503605	3.540557	-1.140718
C	7.687138	-0.457777	-0.324411
H	-1.678446	-2.492211	2.792845
H	2.461631	-3.573184	-0.910425
H	-1.381443	-2.190061	-1.474319
H	0.377249	-0.357485	1.027081
H	-3.886863	-1.392782	2.711978
H	4.166286	-1.988301	-1.700111
H	-3.572222	-1.086044	-1.553339
H	2.061108	1.225879	0.194842
H	-6.688354	1.073114	-3.244858
H	-5.457764	2.168236	-2.582601
H	-7.125490	2.214895	-1.959682
H	-7.681741	1.891826	2.513390
H	-6.132436	1.094671	2.841052
H	-6.161803	2.742700	2.168455
H	4.428580	3.603060	-1.313929
H	5.727296	3.870760	-0.126072
H	6.015495	4.187157	-1.848937
H	8.118579	-1.320718	-0.825280
H	8.378127	0.382069	-0.401025
H	7.521651	-0.697518	0.725839

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	1.771482
S1	C12	1.771251
S2	P4	1.915183
S3	P5	1.916051
P4	O8	1.591453
P4	O9	1.592168
P4	O6	1.618419
P5	O11	1.590897
P5	O7	1.616902
P5	O10	1.591026
O6	C14	1.374036
O7	C15	1.379115
O8	C24	1.432303
O9	C25	1.431472
O10	C26	1.431130
O11	C27	1.431871
C12	C16	1.389340
C12	C18	1.392634
C13	C17	1.391226
C13	C19	1.392027
C14	C20	1.383646
C14	C22	1.388525
C15	C21	1.384213
C15	C23	1.386128
C16	H28	1.082141
C16	C20	1.387484
C17	C21	1.386980
C17	H29	1.082782
C18	C22	1.383872
C18	H30	1.082406
C19	H31	1.082422
C19	C23	1.384555
C20	H32	1.082543
C21	H33	1.082414
C22	H34	1.082607
C23	H35	1.082127
C24	H37	1.090334
C24	H38	1.090403
C24	H36	1.087003
C25	H41	1.089980
C25	H40	1.090788
C25	H39	1.087021
C26	H44	1.087059
C26	H42	1.090682
C26	H43	1.090219
C27	H47	1.089902
C27	H45	1.087050
C27	H46	1.090265

Solvation input


CPCM Dielectric	-0.03114453Eh
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	-2950.73685230	Eh
Nuclear Repulsion	3285.19399313	Eh
Electronic Energy	-6235.93084543	Eh
One Electron Energy	-10602.35537121	Eh
Two Electron Energy	4366.42452578	Eh
Potential Energy	-5893.29788052	Eh
Kinetic Energy	2942.56102822	Eh
Virial Ratio	2.00277847
Dispersion correction	-0.023202303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.82794	0.10643	-0.72152
y	7.33712	-6.59061	0.74651
z	-2.33977	1.69461	-0.64516
μ [Debye]			3.10692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7368523	Eh
Final Single Point Energy	-2950.7600546
CPCM Dielectric	-0.03114453	Eh
Nuclear Repulsion	3285.19399313	Eh
Dispersion correction	-0.023202303	Eh

Report data

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