Temephos_CONF82_octanol

Title:	Temephos_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392279
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_CONF82_octanol
S	0.014074	-2.648682	0.062710
S	-6.260290	-0.409284	1.775708
S	6.755954	-1.031472	-0.282472
P	-6.168770	0.607466	0.156209
P	6.133215	0.768397	-0.092070
O	-4.692975	0.904154	-0.431284
O	4.591761	1.047160	-0.493815
O	-6.771666	2.081370	0.184047
O	-6.873437	-0.000149	-1.134895
O	6.166981	1.414513	1.362103
O	6.861437	1.889424	-0.955550
C	-1.371600	-1.553537	-0.088050
C	1.379182	-1.531023	-0.094236
C	-3.620624	0.052503	-0.300308
C	3.555929	0.163001	-0.330329
C	-1.368733	-0.270405	0.451860
C	2.243517	-1.349367	0.977506
C	-2.512303	-2.023479	-0.730041
C	1.614292	-0.858050	-1.290572
C	-2.490502	0.533896	0.341685
C	3.338223	-0.503703	0.864468
C	-3.642301	-1.225772	-0.832892
C	2.699621	-0.008701	-1.409549
C	-6.559506	2.935963	1.313078
C	-8.187442	-0.563644	-1.057426
C	7.338553	1.301314	2.178417
C	7.210403	1.651197	-2.324469
H	-0.494613	0.111201	0.963585
H	2.062998	-1.858444	1.915223
H	-2.525450	-3.013626	-1.167892
H	0.951600	-0.996842	-2.135205
H	-2.486805	1.533599	0.757897
H	3.987966	-0.356938	1.717269
H	-4.515523	-1.598830	-1.352236
H	2.884986	0.516384	-2.338223
H	-5.496523	3.093872	1.501640
H	-7.028776	2.525068	2.206984
H	-7.021694	3.890006	1.071208
H	-8.921532	0.181948	-0.749866
H	-8.433574	-0.912536	-2.057374
H	-8.212705	-1.406332	-0.366040
H	8.203653	1.759090	1.697432
H	7.124360	1.832111	3.102702
H	7.557890	0.257799	2.404985
H	6.334576	1.391990	-2.921127
H	7.634009	2.578491	-2.702311
H	7.952588	0.857097	-2.405844

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	1.771246
S1	C12	1.772615
S2	P4	1.914402
S3	P5	1.914049
P4	O6	1.615903
P4	O8	1.592687
P4	O9	1.591446
P5	O7	1.617154
P5	O10	1.591611
P5	O11	1.591417
O6	C14	1.375646
O7	C15	1.371646
O8	C24	1.431800
O9	C25	1.431830
O10	C26	1.432398
O11	C27	1.432644
C12	C18	1.390756
C12	C16	1.392099
C13	C17	1.388778
C13	C19	1.392620
C14	C20	1.386027
C14	C22	1.384956
C15	C23	1.388330
C15	C21	1.385435
C16	C20	1.384704
C16	H28	1.082392
C17	C21	1.387914
C17	H29	1.082155
C18	C22	1.387015
C18	H30	1.082718
C19	C23	1.383289
C19	H31	1.082510
C20	H32	1.082891
C21	H33	1.082116
C22	H34	1.082316
C23	H35	1.082825
C24	H36	1.091065
C24	H38	1.087344
C24	H37	1.090008
C25	H40	1.087291
C25	H41	1.090310
C25	H39	1.090591
C26	H43	1.087165
C26	H42	1.090552
C26	H44	1.090122
C27	H46	1.087235
C27	H47	1.089979
C27	H45	1.090991

Solvation input


CPCM Dielectric	-0.03196639Eh
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	-2950.73666287	Eh
Nuclear Repulsion	3227.37197174	Eh
Electronic Energy	-6178.10863461	Eh
One Electron Energy	-10486.38583384	Eh
Two Electron Energy	4308.27719923	Eh
Potential Energy	-5893.29559702	Eh
Kinetic Energy	2942.55893415	Eh
Virial Ratio	2.00277912
Dispersion correction	-0.023006157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36607	0.48920	0.12313
y	8.72899	-6.73204	1.99695
z	-0.91013	0.39330	-0.51683
μ [Debye]			5.25243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73666287	Eh
Final Single Point Energy	-2950.75966903
CPCM Dielectric	-0.03196639	Eh
Nuclear Repulsion	3227.37197174	Eh
Dispersion correction	-0.023006157	Eh

Report data

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