Temephos_CONF710_octanol

Title:	Temephos_CONF710_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392314
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_CONF710_octanol
S	-0.048397	-3.324676	0.845319
S	-3.705910	2.352720	-0.626668
S	6.299302	-0.444258	0.759283
P	-5.150717	1.224560	-0.082336
P	5.395387	0.863269	-0.311320
O	-5.014770	-0.359226	-0.385069
O	4.131304	0.340984	-1.171140
O	-6.513577	1.562883	-0.824147
O	-5.466224	1.170741	1.484449
O	4.740193	2.103420	0.441016
O	6.237016	1.580505	-1.456388
C	-1.528304	-2.429682	0.463442
C	1.194642	-2.202757	0.266600
C	-3.856057	-1.046183	-0.090555
C	3.179783	-0.507739	-0.647944
C	-2.504524	-2.287998	1.441545
C	1.120963	-0.836444	0.524382
C	-1.738739	-1.897316	-0.806330
C	2.280302	-2.713755	-0.435354
C	-3.678864	-1.601148	1.164509
C	2.106024	0.015626	0.056852
C	-2.893963	-1.188323	-1.079781
C	3.284743	-1.867375	-0.881932
C	-7.718502	0.812454	-0.608046
C	-5.482161	2.367888	2.268604
C	5.452752	2.806064	1.465115
C	7.127946	0.835206	-2.293300
H	-2.349355	-2.695432	2.432308
H	0.288281	-0.425360	1.080169
H	-0.993743	-2.017462	-1.582220
H	2.344176	-3.772857	-0.649953
H	-4.438794	-1.495810	1.927642
H	2.032139	1.080220	0.236640
H	-3.053990	-0.762910	-2.061711
H	4.125605	-2.264119	-1.435678
H	-7.890257	0.609118	0.448993
H	-7.690079	-0.126372	-1.160053
H	-8.535429	1.422624	-0.985132
H	-4.517331	2.873726	2.231338
H	-6.262758	3.051522	1.932601
H	-5.690459	2.066618	3.292131
H	4.780762	3.573971	1.839297
H	5.726063	2.138300	2.282173
H	6.350221	3.279788	1.066509
H	7.617769	1.554217	-2.944905
H	7.881748	0.315046	-1.701945
H	6.584409	0.112981	-2.903613

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	1.771656
S1	C12	1.771149
S2	P4	1.912200
S3	P5	1.916476
P4	O8	1.588123
P4	O9	1.599142
P4	O6	1.618180
P5	O11	1.591838
P5	O7	1.615543
P5	O10	1.591623
O6	C14	1.378863
O7	C15	1.378208
O8	C24	1.435858
O9	C25	1.431193
O10	C26	1.431862
O11	C27	1.431659
C12	C16	1.389160
C12	C18	1.392845
C13	C19	1.390150
C13	C17	1.392369
C14	C20	1.383680
C14	C22	1.387226
C15	C23	1.383610
C15	C21	1.386941
C16	H28	1.082447
C16	C20	1.388375
C17	H29	1.082242
C17	C21	1.383818
C18	C22	1.382747
C18	H30	1.082340
C19	C23	1.387333
C19	H31	1.082511
C20	H32	1.082110
C21	H33	1.082194
C22	H34	1.082022
C23	H35	1.082169
C24	H37	1.089456
C24	H36	1.090035
C24	H38	1.087139
C25	H39	1.090026
C25	H40	1.090681
C25	H41	1.087087
C26	H44	1.090299
C26	H43	1.090042
C26	H42	1.086860
C27	H46	1.090176
C27	H45	1.086965
C27	H47	1.090653

Solvation input


CPCM Dielectric	-0.03227515Eh
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	-2950.73625433	Eh
Nuclear Repulsion	3301.29516813	Eh
Electronic Energy	-6252.03142245	Eh
One Electron Energy	-10634.53879184	Eh
Two Electron Energy	4382.50736939	Eh
Potential Energy	-5893.30252610	Eh
Kinetic Energy	2942.56627177	Eh
Virial Ratio	2.00277648
Dispersion correction	-0.023635181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.19751	2.72618	-1.47133
y	6.65427	-6.03021	0.62406
z	3.37274	-2.83748	0.53526
μ [Debye]			4.28408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73625433	Eh
Final Single Point Energy	-2950.75988951
CPCM Dielectric	-0.03227515	Eh
Nuclear Repulsion	3301.29516813	Eh
Dispersion correction	-0.023635181	Eh

Report data

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