Temephos_CONF56_octanol

Title:	Temephos_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392387
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_CONF56_octanol
S	-0.145007	-2.781205	-0.631977
S	-5.293334	1.829471	-1.239875
S	6.486692	-0.865060	-1.434962
P	-5.957339	1.023185	0.365727
P	6.065072	0.401428	-0.062312
O	-4.884038	0.213584	1.262690
O	4.505158	0.785517	0.117528
O	-7.095770	-0.082919	0.228502
O	-6.582337	1.991266	1.464172
O	6.437684	0.019877	1.436641
O	6.702160	1.854032	-0.191775
C	-1.523240	-1.810452	-0.086397
C	1.229143	-1.693261	-0.385135
C	-3.787705	-0.453885	0.768886
C	3.452529	-0.078340	-0.051376
C	-1.434132	-0.879920	0.944746
C	1.317925	-0.478560	-1.061131
C	-2.757406	-2.054908	-0.680963
C	2.263207	-2.090797	0.452569
C	-2.561130	-0.189171	1.358301
C	2.425149	0.332178	-0.889926
C	-3.893748	-1.389398	-0.247799
C	3.383637	-1.289145	0.618025
C	-8.265686	0.164112	-0.559857
C	-5.994022	3.265810	1.744121
C	7.723929	-0.518970	1.759662
C	6.764258	2.516985	-1.458681
H	-0.487449	-0.681261	1.429943
H	0.522968	-0.162113	-1.723998
H	-2.844215	-2.768041	-1.491170
H	2.198485	-3.027412	0.990710
H	-2.488154	0.542520	2.153068
H	2.497140	1.279280	-1.409461
H	-4.848781	-1.609487	-0.707152
H	4.173929	-1.603175	1.287403
H	-8.827192	1.018437	-0.180475
H	-8.882877	-0.727618	-0.485270
H	-8.005801	0.335082	-1.604642
H	-6.565035	3.697084	2.562583
H	-4.952261	3.167193	2.051404
H	-6.055393	3.922983	0.876865
H	7.721361	-0.705589	2.830545
H	7.900868	-1.456551	1.232529
H	8.520160	0.187314	1.522782
H	7.390157	1.964744	-2.159460
H	5.770522	2.650905	-1.887795
H	7.205812	3.493498	-1.276477

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	1.769983
S1	C12	1.771876
S2	P4	1.915452
S3	P5	1.914660
P4	O6	1.616159
P4	O9	1.591975
P4	O8	1.593211
P5	O10	1.591000
P5	O7	1.616539
P5	O11	1.591446
O6	C14	1.375247
O7	C15	1.372154
O8	C24	1.432214
O9	C25	1.431415
O10	C26	1.431476
O11	C27	1.431228
C12	C16	1.391792
C12	C18	1.391558
C13	C17	1.392965
C13	C19	1.388910
C14	C20	1.386351
C14	C22	1.385669
C15	C21	1.388237
C15	C23	1.385241
C16	C20	1.385022
C16	H28	1.082169
C17	H29	1.082353
C17	C21	1.382951
C18	C22	1.386293
C18	H30	1.082834
C19	C23	1.387582
C19	H31	1.082142
C20	H32	1.082752
C21	H33	1.082636
C22	H34	1.082373
C23	H35	1.082240
C24	H36	1.090454
C24	H38	1.090113
C24	H37	1.087047
C25	H40	1.090603
C25	H39	1.087167
C25	H41	1.089851
C26	H42	1.087025
C26	H43	1.090062
C26	H44	1.090382
C27	H47	1.087081
C27	H45	1.089867
C27	H46	1.090681

Solvation input


CPCM Dielectric	-0.03165970Eh
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	-2950.73664167	Eh
Nuclear Repulsion	3234.71633138	Eh
Electronic Energy	-6185.45297305	Eh
One Electron Energy	-10501.07788166	Eh
Two Electron Energy	4315.62490860	Eh
Potential Energy	-5893.28761263	Eh
Kinetic Energy	2942.55097096	Eh
Virial Ratio	2.00278183
Dispersion correction	-0.022930719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27662	0.22140	-0.05522
y	8.06645	-6.63900	1.42744
z	3.53481	-2.37176	1.16305
μ [Debye]			4.68224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73664167	Eh
Final Single Point Energy	-2950.75957239
CPCM Dielectric	-0.0316597	Eh
Nuclear Repulsion	3234.71633138	Eh
Dispersion correction	-0.022930719	Eh

Report data

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