Temephos_CONF96_octanol

Title:	Temephos_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392249
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_CONF96_octanol
S	0.032200	-4.024910	-0.108667
S	-4.099080	1.306648	-1.779582
S	3.086730	1.924991	1.127828
P	-4.474814	1.157489	0.093584
P	4.438135	1.380007	-0.113995
O	-4.528552	-0.342904	0.701093
O	4.544139	-0.207962	-0.404346
O	-5.872944	1.718571	0.603321
O	-3.446712	1.839584	1.098409
O	4.342095	1.929312	-1.604518
O	5.948416	1.721706	0.253003
C	-1.334719	-2.924037	0.147513
C	1.363049	-2.855841	-0.203418
C	-3.465193	-1.203013	0.516850
C	3.470752	-1.065729	-0.349797
C	-2.412734	-2.952904	-0.727742
C	1.291008	-1.755772	-1.053621
C	-1.344294	-2.046670	1.228517
C	2.509358	-3.063620	0.553625
C	-3.486477	-2.092887	-0.542379
C	2.337558	-0.854055	-1.123093
C	-2.403347	-1.175608	1.409871
C	3.567248	-2.168225	0.480464
C	-7.063482	1.602421	-0.183575
C	-2.832151	3.097690	0.796519
C	4.156900	3.325137	-1.863572
C	6.438330	1.577078	1.590677
H	-2.412776	-3.630546	-1.571558
H	0.412096	-1.590078	-1.663303
H	-0.517525	-2.029490	1.927001
H	2.577317	-3.910991	1.223746
H	-4.322981	-2.107688	-1.228469
H	2.269121	-0.006333	-1.792716
H	-2.406910	-0.492446	2.248820
H	4.454535	-2.322132	1.081311
H	-7.831205	2.176073	0.329388
H	-7.382890	0.562886	-0.260241
H	-6.917402	2.012055	-1.183307
H	-2.145109	3.309269	1.611802
H	-2.275522	3.047977	-0.139218
H	-3.573599	3.894833	0.736861
H	3.267357	3.704855	-1.360184
H	5.027442	3.901203	-1.548882
H	4.030779	3.427689	-2.938289
H	5.877950	2.204653	2.283779
H	6.389353	0.538523	1.919842
H	7.477050	1.897275	1.576719

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	1.773939
S1	C12	1.773702
S2	P4	1.916292
S3	P5	1.914531
P4	O9	1.591201
P4	O8	1.590413
P4	O6	1.619609
P5	O11	1.591350
P5	O10	1.591420
P5	O7	1.617772
O6	C14	1.380024
O7	C15	1.375100
O8	C24	1.431809
O9	C25	1.432359
O10	C26	1.431689
O11	C27	1.431889
C12	C16	1.388892
C12	C18	1.392277
C13	C19	1.389356
C13	C17	1.392188
C14	C22	1.387716
C14	C20	1.383580
C15	C23	1.383525
C15	C21	1.388136
C16	H28	1.082231
C16	C20	1.388133
C17	H29	1.082429
C17	C21	1.383180
C18	C22	1.383196
C18	H30	1.082461
C19	H31	1.082459
C19	C23	1.387882
C20	H32	1.081979
C21	H33	1.082456
C22	H34	1.081923
C23	H35	1.082581
C24	H37	1.090198
C24	H36	1.087017
C24	H38	1.090231
C25	H39	1.086958
C25	H41	1.090294
C25	H40	1.089913
C26	H43	1.090287
C26	H42	1.090354
C26	H44	1.086941
C27	H46	1.090571
C27	H47	1.087042
C27	H45	1.090076

Solvation input


CPCM Dielectric	-0.03001574Eh
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	-2950.73576056	Eh
Nuclear Repulsion	3386.12904905	Eh
Electronic Energy	-6336.86480961	Eh
One Electron Energy	-10804.29382751	Eh
Two Electron Energy	4467.42901790	Eh
Potential Energy	-5893.31048292	Eh
Kinetic Energy	2942.57472235	Eh
Virial Ratio	2.00277343
Dispersion correction	-0.023738164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.14059	-1.62744	0.51315
y	11.55587	-10.11929	1.43658
z	1.41719	-0.99676	0.42044
μ [Debye]			4.02203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73576056	Eh
Final Single Point Energy	-2950.75949873
CPCM Dielectric	-0.03001574	Eh
Nuclear Repulsion	3386.12904905	Eh
Dispersion correction	-0.023738164	Eh

Report data

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