Temephos_CONF213_octanol

Title:	Temephos_CONF213_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392527
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_CONF213_octanol
S	0.162028	-2.773784	1.056690
S	-5.555678	1.116132	2.193027
S	6.484290	-0.293927	0.428130
P	-5.784615	0.796563	0.317422
P	5.776130	0.844108	-0.938119
O	-5.170294	-0.580588	-0.260641
O	4.176240	1.090824	-0.905787
O	-5.146993	1.853112	-0.687793
O	-7.275496	0.687569	-0.229026
O	6.301823	2.344097	-0.987257
O	5.957587	0.392246	-2.453280
C	-1.392409	-2.024359	0.662488
C	1.333287	-1.599364	0.441544
C	-3.908652	-1.028448	0.071349
C	3.262201	0.165753	-0.464513
C	-2.476270	-2.322348	1.483652
C	2.251446	-2.000987	-0.520299
C	-1.580741	-1.220749	-0.457876
C	1.388336	-0.303924	0.949659
C	-3.738163	-1.832247	1.185659
C	3.224083	-1.121797	-0.973986
C	-2.835720	-0.708191	-0.744973
C	2.347757	0.581969	0.493010
C	-5.161601	3.256117	-0.402549
C	-8.276476	-0.047142	0.483036
C	6.516576	3.094254	0.213625
C	7.228922	-0.060132	-2.934424
H	-2.343635	-2.935681	2.366262
H	2.211440	-3.002533	-0.928260
H	-0.754000	-0.986505	-1.115561
H	0.683389	0.018089	1.705401
H	-4.579092	-2.075334	1.821491
H	3.923626	-1.444225	-1.734269
H	-2.978810	-0.085559	-1.618729
H	2.394825	1.589207	0.886962
H	-6.180838	3.641034	-0.361973
H	-4.628916	3.741877	-1.216238
H	-4.654108	3.470765	0.537939
H	-8.035400	-1.110356	0.518702
H	-8.395973	0.331576	1.498519
H	-9.207484	0.088524	-0.061630
H	7.306710	2.647337	0.816614
H	6.819704	4.091308	-0.095815
H	5.604203	3.168128	0.806767
H	7.077724	-0.370007	-3.965310
H	7.968365	0.740726	-2.905876
H	7.589417	-0.909543	-2.353392

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	1.769043
S1	C12	1.770115
S2	P4	1.916359
S3	P5	1.913962
P4	O9	1.591607
P4	O8	1.591639
P4	O6	1.614959
P5	O11	1.591483
P5	O7	1.619124
P5	O10	1.590200
O6	C14	1.379325
O7	C15	1.373298
O8	C24	1.431782
O9	C25	1.431361
O10	C26	1.432121
O11	C27	1.432633
C12	C16	1.392071
C12	C18	1.391572
C13	C19	1.392615
C13	C17	1.389050
C14	C22	1.385687
C14	C20	1.384502
C15	C23	1.387910
C15	C21	1.385208
C16	H28	1.082945
C16	C20	1.386136
C17	H29	1.082186
C17	C21	1.387382
C18	C22	1.385681
C18	H30	1.082091
C19	H31	1.082492
C19	C23	1.383410
C20	H32	1.081913
C21	H33	1.082289
C22	H34	1.082402
C23	H35	1.082563
C24	H37	1.087109
C24	H36	1.090253
C24	H38	1.090019
C25	H41	1.087126
C25	H40	1.090373
C25	H39	1.090786
C26	H43	1.087086
C26	H44	1.090733
C26	H42	1.089790
C27	H45	1.087019
C27	H47	1.090437
C27	H46	1.090396

Solvation input


CPCM Dielectric	-0.03077580Eh
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	-2950.73666960	Eh
Nuclear Repulsion	3253.55418734	Eh
Electronic Energy	-6204.29085694	Eh
One Electron Energy	-10538.77170798	Eh
Two Electron Energy	4334.48085104	Eh
Potential Energy	-5893.30253011	Eh
Kinetic Energy	2942.56586051	Eh
Virial Ratio	2.00277676
Dispersion correction	-0.022949802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00291	0.02246	0.02538
y	8.43268	-7.04013	1.39255
z	-4.65050	3.32393	-1.32658
μ [Debye]			4.88902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7366696	Eh
Final Single Point Energy	-2950.7596194
CPCM Dielectric	-0.0307758	Eh
Nuclear Repulsion	3253.55418734	Eh
Dispersion correction	-0.022949802	Eh

Report data

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