Temephos_CONF394_octanol

Title:	Temephos_CONF394_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392461
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_CONF394_octanol
S	-0.117242	-3.292481	-0.598012
S	-3.814070	2.299996	1.159264
S	4.638913	1.585867	-2.576525
P	-5.274360	1.068886	1.009526
P	5.422528	0.924592	-0.957251
O	-4.942326	-0.479683	1.338330
O	4.404161	0.434477	0.195263
O	-5.964948	0.925739	-0.416473
O	-6.534100	1.299720	1.954089
O	6.373054	-0.346422	-1.069837
O	6.323766	1.932956	-0.117538
C	-1.526841	-2.392775	-0.017093
C	1.201913	-2.135560	-0.361188
C	-3.800925	-1.095343	0.871866
C	3.352356	-0.423446	-0.041791
C	-1.572287	-1.868898	1.272998
C	2.452183	-2.638260	-0.015486
C	-2.632111	-2.271493	-0.849735
C	1.040247	-0.766609	-0.555754
C	-2.702409	-1.202218	1.712912
C	3.534985	-1.784728	0.130317
C	-3.778913	-1.629068	-0.404517
C	2.112626	0.092732	-0.384335
C	-6.242932	2.076758	-1.222432
C	-6.370584	1.618590	3.340703
C	7.341985	-0.450624	-2.119619
C	5.933410	3.297628	0.070373
H	-0.722625	-1.968987	1.936126
H	2.589908	-3.698937	0.152701
H	-2.604683	-2.672979	-1.854275
H	0.077684	-0.357819	-0.834187
H	-2.737872	-0.787117	2.711781
H	4.503246	-2.178405	0.411163
H	-4.642211	-1.548750	-1.051799
H	1.981296	1.158725	-0.515838
H	-6.668757	1.707363	-2.151207
H	-5.331037	2.632319	-1.440175
H	-6.962438	2.734471	-0.734960
H	-5.903990	0.795090	3.881509
H	-5.774178	2.521783	3.469145
H	-7.366991	1.787884	3.739988
H	6.866671	-0.402649	-3.099115
H	8.093485	0.335249	-2.041155
H	7.823941	-1.417555	-2.001768
H	5.785931	3.800966	-0.885080
H	5.020704	3.368331	0.662343
H	6.744816	3.781803	0.607413

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	1.770515
S1	C12	1.770284
S2	P4	1.915855
S3	P5	1.916608
P4	O9	1.591361
P4	O8	1.590873
P4	O6	1.617537
P5	O10	1.591117
P5	O7	1.614179
P5	O11	1.591900
O6	C14	1.378195
O7	C15	1.377868
O8	C24	1.432372
O9	C25	1.432171
O10	C26	1.432385
O11	C27	1.431788
C12	C18	1.389109
C12	C16	1.393143
C13	C17	1.391184
C13	C19	1.392127
C14	C20	1.387630
C14	C22	1.383655
C15	C21	1.384219
C15	C23	1.385896
C16	C20	1.383894
C16	H28	1.082443
C17	H29	1.082724
C17	C21	1.386447
C18	H30	1.082148
C18	C22	1.387834
C19	H31	1.082202
C19	C23	1.384864
C20	H32	1.082269
C21	H33	1.082306
C22	H34	1.081993
C23	H35	1.082073
C24	H37	1.089776
C24	H38	1.089910
C24	H36	1.086463
C25	H39	1.090107
C25	H40	1.089934
C25	H41	1.086700
C26	H42	1.089788
C26	H44	1.086796
C26	H43	1.090186
C27	H47	1.086838
C27	H46	1.090165
C27	H45	1.089949

Solvation input


CPCM Dielectric	-0.02994257Eh
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	-2950.73708407	Eh
Nuclear Repulsion	3285.30947630	Eh
Electronic Energy	-6236.04656036	Eh
One Electron Energy	-10602.58856539	Eh
Two Electron Energy	4366.54200502	Eh
Potential Energy	-5893.30920475	Eh
Kinetic Energy	2942.57212068	Eh
Virial Ratio	2.00277477
Dispersion correction	-0.023110105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.46884	-0.74933	-0.28048
y	6.82953	-6.31116	0.51838
z	1.47905	-0.74669	0.73236
μ [Debye]			2.38947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73708407	Eh
Final Single Point Energy	-2950.76019417
CPCM Dielectric	-0.02994257	Eh
Nuclear Repulsion	3285.3094763	Eh
Dispersion correction	-0.023110105	Eh

Report data

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