Temephos_CONF266_octanol

Title:	Temephos_CONF266_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392499
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_CONF266_octanol
S	0.015279	-2.761158	0.656325
S	-6.481244	-0.430289	1.604045
S	6.629683	-0.909199	-0.372393
P	-5.953195	0.797496	0.231728
P	5.921938	0.870145	-0.383872
O	-4.848780	0.267440	-0.822272
O	4.347957	1.010914	-0.726506
O	-5.303165	2.173520	0.699254
O	-7.074192	1.300504	-0.780901
O	5.988328	1.705632	0.969712
O	6.537479	1.897409	-1.433377
C	-1.416177	-1.810882	0.225250
C	1.324208	-1.643814	0.243027
C	-3.721707	-0.421085	-0.425736
C	3.385891	0.097534	-0.374446
C	-1.453159	-0.424282	0.337410
C	2.202493	-1.221467	1.232037
C	-2.550065	-2.495234	-0.202778
C	1.497956	-1.202745	-1.066567
C	-2.601368	0.273570	0.001956
C	3.242237	-0.354024	0.927386
C	-3.709865	-1.802433	-0.514288
C	2.522479	-0.326884	-1.375061
C	-5.740720	2.834337	1.892817
C	-8.038270	0.386740	-1.316959
C	7.187564	1.734004	1.753057
C	6.938573	1.467687	-2.739596
H	-0.586553	0.126090	0.679270
H	2.073651	-1.554139	2.253687
H	-2.534778	-3.573212	-0.304835
H	0.830501	-1.536734	-1.850401
H	-2.614011	1.353582	0.068554
H	3.902258	-0.017366	1.715949
H	-4.587694	-2.336763	-0.853706
H	2.654909	0.024978	-2.390202
H	-5.150828	3.743486	1.974597
H	-5.566776	2.212065	2.770192
H	-6.797032	3.097461	1.837449
H	-8.679073	0.964903	-1.977511
H	-7.558768	-0.407297	-1.890414
H	-8.642634	-0.053467	-0.523716
H	6.966550	2.328397	2.635680
H	7.479864	0.729664	2.060342
H	8.006986	2.199092	1.204552
H	7.751142	0.743939	-2.679619
H	6.104632	1.031970	-3.290301
H	7.286007	2.354733	-3.262646

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	1.769906
S1	C12	1.771416
S2	P4	1.915606
S3	P5	1.914967
P4	O6	1.616047
P4	O8	1.592031
P4	O9	1.592190
P5	O7	1.616982
P5	O10	1.592054
P5	O11	1.592364
O6	C14	1.378986
O7	C15	1.372509
O8	C24	1.432734
O9	C25	1.432400
O10	C26	1.432690
O11	C27	1.432392
C12	C16	1.391620
C12	C18	1.391850
C13	C17	1.388489
C13	C19	1.392755
C14	C22	1.384234
C14	C20	1.385866
C15	C23	1.388107
C15	C21	1.385391
C16	H28	1.082028
C16	C20	1.384887
C17	C21	1.387925
C17	H29	1.082146
C18	H30	1.082906
C18	C22	1.386415
C19	C23	1.382732
C19	H31	1.082331
C20	H32	1.082137
C21	H33	1.082034
C22	H34	1.082265
C23	H35	1.082523
C24	H37	1.089617
C24	H38	1.089998
C24	H36	1.086836
C25	H39	1.086844
C25	H41	1.090079
C25	H40	1.090535
C26	H43	1.090212
C26	H42	1.086818
C26	H44	1.090237
C27	H47	1.086804
C27	H45	1.089806
C27	H46	1.090221

Solvation input


CPCM Dielectric	-0.03131970Eh
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	-2950.73651154	Eh
Nuclear Repulsion	3243.58136185	Eh
Electronic Energy	-6194.31787339	Eh
One Electron Energy	-10518.78990561	Eh
Two Electron Energy	4324.47203222	Eh
Potential Energy	-5893.30446568	Eh
Kinetic Energy	2942.56795414	Eh
Virial Ratio	2.00277600
Dispersion correction	-0.023043805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.77894	-0.41356	0.36538
y	9.24300	-7.32705	1.91595
z	-1.79218	1.07452	-0.71766
μ [Debye]			5.28266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73651154	Eh
Final Single Point Energy	-2950.75955535
CPCM Dielectric	-0.0313197	Eh
Nuclear Repulsion	3243.58136185	Eh
Dispersion correction	-0.023043805	Eh

Report data

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