Temephos_CONF122_octanol

Title:	Temephos_CONF122_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392590
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_CONF122_octanol
S	-0.139214	-3.683504	-0.275214
S	-3.327871	2.216166	1.268336
S	4.402888	1.093245	-2.834563
P	-4.903823	1.155173	1.028390
P	4.911585	1.178719	-0.990448
O	-4.772587	-0.416345	1.395264
O	4.578460	-0.116251	-0.082165
O	-5.509553	1.061211	-0.440184
O	-6.184047	1.540437	1.891056
O	6.460036	1.357568	-0.669732
O	4.262600	2.324935	-0.096002
C	-1.503710	-2.672356	0.224552
C	1.220649	-2.550117	-0.202566
C	-3.681084	-1.154700	0.992405
C	3.443649	-0.886088	-0.160104
C	-1.537127	-2.090746	1.489834
C	2.487880	-3.075302	0.035283
C	-2.575064	-2.502131	-0.643271
C	1.079889	-1.183794	-0.418676
C	-2.618002	-1.315463	1.869576
C	3.599257	-2.248745	0.040249
C	-3.673999	-1.746355	-0.258905
C	2.184230	-0.347503	-0.380556
C	-5.471548	2.177146	-1.335575
C	-6.055435	1.994549	3.242531
C	7.455210	0.659644	-1.425147
C	4.173228	3.672114	-0.570952
H	-0.712600	-2.229842	2.177028
H	2.617489	-4.134348	0.221106
H	-2.554783	-2.950136	-1.628184
H	0.106918	-0.750852	-0.610273
H	-2.643595	-0.852612	2.847333
H	4.583334	-2.662061	0.221652
H	-4.512060	-1.620884	-0.931857
H	2.041281	0.715827	-0.520178
H	-5.949680	1.850518	-2.255619
H	-4.444421	2.472272	-1.549293
H	-6.018204	3.030547	-0.933399
H	-5.576155	1.244273	3.872317
H	-5.487971	2.923969	3.289986
H	-7.064568	2.171395	3.606118
H	8.412323	0.892802	-0.965169
H	7.299969	-0.419482	-1.392756
H	7.463145	0.993815	-2.462466
H	5.159240	4.083366	-0.789268
H	3.547958	3.732575	-1.461763
H	3.716504	4.251100	0.227882

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	1.771742
S1	C12	1.770321
S2	P4	1.914916
S3	P5	1.914899
P4	O8	1.591366
P4	O9	1.591099
P4	O6	1.619101
P5	O11	1.592177
P5	O10	1.591398
P5	O7	1.616446
O6	C14	1.377985
O7	C15	1.373506
O8	C24	1.431251
O9	C25	1.431518
O10	C26	1.431126
O11	C27	1.431243
C12	C18	1.389206
C12	C16	1.392956
C13	C19	1.390452
C13	C17	1.392216
C14	C20	1.387594
C14	C22	1.384154
C15	C21	1.386070
C15	C23	1.387375
C16	C20	1.383314
C16	H28	1.082325
C17	C21	1.385056
C17	H29	1.083008
C18	H30	1.082208
C18	C22	1.388018
C19	H31	1.082045
C19	C23	1.385787
C20	H32	1.082079
C21	H33	1.082656
C22	H34	1.082106
C23	H35	1.081942
C24	H37	1.089846
C24	H38	1.090354
C24	H36	1.087096
C25	H40	1.089995
C25	H39	1.090529
C25	H41	1.087115
C26	H44	1.089846
C26	H42	1.087202
C26	H43	1.090716
C27	H45	1.090417
C27	H47	1.087179
C27	H46	1.090029

Solvation input


CPCM Dielectric	-0.03051651Eh
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	-2950.73606338	Eh
Nuclear Repulsion	3319.14209018	Eh
Electronic Energy	-6269.87815356	Eh
One Electron Energy	-10670.14681588	Eh
Two Electron Energy	4400.26866232	Eh
Potential Energy	-5893.29695383	Eh
Kinetic Energy	2942.56089045	Eh
Virial Ratio	2.00277825
Dispersion correction	-0.023237172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.15565	-0.46764	-0.31199
y	9.75482	-8.64647	1.10834
z	0.76731	-0.18406	0.58325
μ [Debye]			3.28073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73606338	Eh
Final Single Point Energy	-2950.75930055
CPCM Dielectric	-0.03051651	Eh
Nuclear Repulsion	3319.14209018	Eh
Dispersion correction	-0.023237172	Eh

Report data

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