Temephos_CONF303_octanol

Title:	Temephos_CONF303_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392485
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_CONF303_octanol
S	0.131118	-3.636344	0.101084
S	-4.699189	0.749655	2.951257
S	3.315599	2.271923	-1.463375
P	-4.957765	0.999009	1.068633
P	4.903109	1.248720	-1.148140
O	-4.751025	-0.300933	0.130519
O	4.762766	0.031317	-0.093344
O	-4.009461	2.047504	0.340944
O	-6.399449	1.467349	0.583890
O	5.552303	0.490458	-2.388046
O	6.161683	2.011865	-0.543268
C	-1.284789	-2.574513	0.134003
C	1.471774	-2.483724	0.020905
C	-3.587423	-1.040969	0.155146
C	3.660224	-0.795674	-0.078396
C	-2.328780	-2.892600	0.994922
C	2.503063	-2.728886	-0.877548
C	-1.407183	-1.486155	-0.725960
C	1.549194	-1.389284	0.879188
C	-3.488471	-2.130308	1.001983
C	3.606919	-1.889069	-0.924128
C	-2.551291	-0.707493	-0.705123
C	2.634451	-0.532921	0.817529
C	-3.659604	3.291517	0.958408
C	-7.594092	0.906720	1.140135
C	5.674247	1.130076	-3.664114
C	6.010365	2.975592	0.504719
H	-2.242530	-3.731542	1.673466
H	2.450006	-3.572056	-1.554035
H	-0.610551	-1.235505	-1.414361
H	0.759826	-1.192468	1.592859
H	-4.302954	-2.383957	1.667224
H	4.412741	-2.090573	-1.617455
H	-2.644376	0.135854	-1.376617
H	2.693034	0.322172	1.478137
H	-3.120583	3.127620	1.891302
H	-4.543088	3.900828	1.150071
H	-3.013308	3.812258	0.256338
H	-7.708027	-0.137560	0.848991
H	-7.597434	0.984147	2.227340
H	-8.424329	1.482088	0.737775
H	6.092111	0.390302	-4.342115
H	4.701574	1.451079	-4.037050
H	6.345583	1.987550	-3.612016
H	5.602124	2.518506	1.406986
H	7.004885	3.358954	0.719009
H	5.367632	3.798364	0.190923

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	1.769836
S1	C12	1.770130
S2	P4	1.916589
S3	P5	1.914812
P4	O8	1.590017
P4	O9	1.591468
P4	O6	1.616369
P5	O11	1.591310
P5	O10	1.591785
P5	O7	1.616899
O6	C14	1.379213
O7	C15	1.378309
O8	C24	1.432212
O9	C25	1.432091
O10	C26	1.432596
O11	C27	1.431762
C12	C18	1.392494
C12	C16	1.390064
C13	C19	1.392998
C13	C17	1.389561
C14	C20	1.383323
C14	C22	1.387385
C15	C23	1.387058
C15	C21	1.383335
C16	C20	1.387812
C16	H28	1.082444
C17	C21	1.387790
C17	H29	1.082306
C18	H30	1.082286
C18	C22	1.384100
C19	C23	1.383814
C19	H31	1.082204
C20	H32	1.081788
C21	H33	1.081968
C22	H34	1.082037
C23	H35	1.082136
C24	H38	1.087093
C24	H37	1.090201
C24	H36	1.089815
C25	H40	1.089964
C25	H41	1.087306
C25	H39	1.090076
C26	H42	1.086996
C26	H44	1.090260
C26	H43	1.090054
C27	H46	1.087178
C27	H47	1.090196
C27	H45	1.090722

Solvation input


CPCM Dielectric	-0.02958787Eh
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	-2950.73712483	Eh
Nuclear Repulsion	3321.64880156	Eh
Electronic Energy	-6272.38592639	Eh
One Electron Energy	-10675.16066023	Eh
Two Electron Energy	4402.77473384	Eh
Potential Energy	-5893.30882118	Eh
Kinetic Energy	2942.57169635	Eh
Virial Ratio	2.00277493
Dispersion correction	-0.023251695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.43445	-0.95105	0.48339
y	9.98159	-8.80063	1.18096
z	-2.36589	1.73769	-0.62820
μ [Debye]			3.61523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73712483	Eh
Final Single Point Energy	-2950.76037653
CPCM Dielectric	-0.02958787	Eh
Nuclear Repulsion	3321.64880156	Eh
Dispersion correction	-0.023251695	Eh

Report data

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