Temephos_CONF163_octanol

Title:	Temephos_CONF163_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392552
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_CONF163_octanol
S	-0.104919	-3.494696	-0.309153
S	-3.618374	2.275457	0.592270
S	4.505400	1.033904	-2.651336
P	-5.098848	1.154438	1.057512
P	5.301289	0.794026	-0.925211
O	-5.047947	-0.359118	0.486631
O	4.300502	0.414108	0.284703
O	-6.543874	1.600755	0.568659
O	-5.361329	0.868847	2.600996
O	6.389344	-0.358396	-0.771513
O	6.054361	2.044004	-0.289055
C	-1.575622	-2.544063	-0.053632
C	1.167892	-2.277024	-0.121205
C	-3.883025	-1.070845	0.333107
C	3.270144	-0.489058	0.120837
C	-1.905327	-2.083114	1.217625
C	0.954777	-0.916156	-0.317782
C	-2.421607	-2.280836	-1.123925
C	2.444137	-2.732275	0.199772
C	-3.055550	-1.339751	1.415250
C	2.005183	-0.021453	-0.191868
C	-3.579153	-1.541578	-0.932731
C	3.499697	-1.841407	0.311595
C	-6.753486	2.123679	-0.746249
C	-5.310922	1.921394	3.568645
C	7.392068	-0.559280	-1.773613
C	5.514727	3.364721	-0.410097
H	-1.259744	-2.296617	2.059488
H	-0.026658	-0.538667	-0.572317
H	-2.171939	-2.636458	-2.114895
H	2.624770	-3.786530	0.369899
H	-3.307408	-0.992089	2.408675
H	1.835438	1.037343	-0.338089
H	-4.236493	-1.326159	-1.765141
H	4.487365	-2.201582	0.569138
H	-6.379779	1.445035	-1.513981
H	-6.276345	3.096842	-0.858686
H	-7.828207	2.234601	-0.866953
H	-4.341526	2.419648	3.557928
H	-6.099079	2.654666	3.395752
H	-5.463172	1.457359	4.539871
H	6.941674	-0.824274	-2.730111
H	8.013713	0.327664	-1.898264
H	8.012768	-1.382553	-1.429434
H	5.506535	3.689088	-1.450450
H	4.504114	3.424327	-0.004473
H	6.165608	4.018555	0.164978

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	1.771468
S1	C12	1.769735
S2	P4	1.914403
S3	P5	1.915852
P4	O9	1.591478
P4	O8	1.589426
P4	O6	1.618440
P5	O10	1.592345
P5	O11	1.591935
P5	O7	1.615489
O6	C14	1.373742
O7	C15	1.379927
O8	C24	1.430514
O9	C25	1.430643
O10	C26	1.431787
O11	C27	1.431834
C12	C18	1.389427
C12	C16	1.391860
C13	C19	1.392509
C13	C17	1.391410
C14	C20	1.388546
C14	C22	1.384295
C15	C23	1.384894
C15	C21	1.384401
C16	C20	1.383711
C16	H28	1.082171
C17	H29	1.081897
C17	C21	1.385533
C18	H30	1.082046
C18	C22	1.386712
C19	H31	1.083063
C19	C23	1.385769
C20	H32	1.082217
C21	H33	1.082240
C22	H34	1.082316
C23	H35	1.082378
C24	H38	1.087151
C24	H37	1.089657
C24	H36	1.090700
C25	H39	1.090000
C25	H40	1.090308
C25	H41	1.087101
C26	H42	1.089938
C26	H44	1.086971
C26	H43	1.090252
C27	H45	1.089778
C27	H46	1.090606
C27	H47	1.087132

Solvation input


CPCM Dielectric	-0.03113508Eh
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	-2950.73712565	Eh
Nuclear Repulsion	3303.04967325	Eh
Electronic Energy	-6253.78679889	Eh
One Electron Energy	-10638.08270416	Eh
Two Electron Energy	4384.29590526	Eh
Potential Energy	-5893.31678233	Eh
Kinetic Energy	2942.57965668	Eh
Virial Ratio	2.00277222
Dispersion correction	-0.023429607	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.38424	-0.94913	-0.56489
y	8.11895	-7.23397	0.88498
z	1.64897	-0.94352	0.70545
μ [Debye]			3.21510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73712565	Eh
Final Single Point Energy	-2950.76055525
CPCM Dielectric	-0.03113508	Eh
Nuclear Repulsion	3303.04967325	Eh
Dispersion correction	-0.023429607	Eh

Report data

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