Temephos_CONF257_octanol

Title:	Temephos_CONF257_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392503
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_CONF257_octanol
S	-0.014517	-3.296744	-0.515349
S	-6.357763	-0.616650	-0.614132
S	4.005883	2.257225	-1.017147
P	-5.641509	0.694688	0.577742
P	5.381823	1.163347	-0.255069
O	-4.034694	0.927795	0.469391
O	5.155999	-0.435818	-0.329762
O	-5.933852	0.381784	2.105999
O	-6.134377	2.201134	0.438216
O	6.841533	1.284539	-0.882026
O	5.688118	1.331168	1.297131
C	-1.201266	-2.017540	-0.202701
C	1.503195	-2.382571	-0.454054
C	-3.129542	-0.083006	0.255039
C	3.924860	-1.046342	-0.360242
C	-1.288004	-0.905846	-1.036237
C	1.819223	-1.582571	0.640681
C	-2.089478	-2.152738	0.856735
C	2.411331	-2.509763	-1.497923
C	-2.247874	0.063570	-0.806808
C	3.024792	-0.904451	0.687025
C	-3.061266	-1.188901	1.087229
C	3.627802	-1.844273	-1.450841
C	-5.435923	1.192932	3.179972
C	-6.255225	2.824530	-0.845109
C	7.025664	1.307468	-2.301597
C	5.838937	2.632112	1.877405
H	-0.608910	-0.793081	-1.871652
H	1.125267	-1.483929	1.465647
H	-2.024727	-3.007120	1.517836
H	2.171649	-3.119131	-2.359671
H	-2.315257	0.929362	-1.453105
H	3.266484	-0.294472	1.548194
H	-3.735473	-1.303157	1.926387
H	4.335421	-1.940794	-2.264413
H	-5.618819	0.636551	4.095657
H	-5.968269	2.142348	3.228061
H	-4.365854	1.377300	3.086755
H	-5.296408	2.859073	-1.363559
H	-6.984650	2.302066	-1.463924
H	-6.598856	3.839863	-0.665255
H	6.625970	0.407068	-2.770019
H	6.554298	2.185409	-2.743479
H	8.097910	1.350172	-2.475016
H	6.038289	2.477753	2.934685
H	6.675255	3.170630	1.431260
H	4.926905	3.218461	1.765249

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	1.772828
S1	C12	1.772706
S2	P4	1.911332
S3	P5	1.915866
P4	O9	1.591152
P4	O6	1.627247
P4	O8	1.587118
P5	O11	1.591008
P5	O10	1.593272
P5	O7	1.616757
O6	C14	1.373669
O7	C15	1.374544
O8	C24	1.435030
O9	C25	1.431834
O10	C26	1.431647
O11	C27	1.432452
C12	C16	1.392181
C12	C18	1.389102
C13	C19	1.389443
C13	C17	1.392235
C14	C22	1.385715
C14	C20	1.387927
C15	C21	1.388173
C15	C23	1.383598
C16	H28	1.082498
C16	C20	1.383386
C17	C21	1.383977
C17	H29	1.082531
C18	C22	1.387977
C18	H30	1.082227
C19	C23	1.387406
C19	H31	1.082306
C20	H32	1.082514
C21	H33	1.082636
C22	H34	1.082495
C23	H35	1.082562
C24	H36	1.086964
C24	H38	1.089830
C24	H37	1.089539
C25	H39	1.090557
C25	H41	1.086890
C25	H40	1.089936
C26	H42	1.090823
C26	H44	1.087019
C26	H43	1.090058
C27	H46	1.090172
C27	H45	1.086926
C27	H47	1.090040

Solvation input


CPCM Dielectric	-0.03421800Eh
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	-2950.73685825	Eh
Nuclear Repulsion	3285.68582812	Eh
Electronic Energy	-6236.42268636	Eh
One Electron Energy	-10602.83657917	Eh
Two Electron Energy	4366.41389280	Eh
Potential Energy	-5893.28565685	Eh
Kinetic Energy	2942.54879860	Eh
Virial Ratio	2.00278264
Dispersion correction	-0.023733700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.18304	-4.42540	1.75763
y	12.23577	-10.08437	2.15140
z	3.53658	-2.59230	0.94429
μ [Debye]			7.45812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73685825	Eh
Final Single Point Energy	-2950.76059195
CPCM Dielectric	-0.034218	Eh
Nuclear Repulsion	3285.68582812	Eh
Dispersion correction	-0.023733700	Eh

Report data

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