Temephos_CONF297_octanol

Title:	Temephos_CONF297_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392491
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_CONF297_octanol
S	0.136425	-3.656444	0.091938
S	-4.712457	0.719406	2.976960
S	3.270005	2.252945	-1.512529
P	-4.929291	0.992743	1.092585
P	4.869925	1.254873	-1.179538
O	-4.732896	-0.300644	0.142576
O	4.738918	0.048943	-0.109709
O	-3.943315	2.027196	0.394363
O	-6.352476	1.492946	0.586547
O	5.536779	0.491338	-2.406576
O	6.115904	2.040437	-0.577352
C	-1.280762	-2.595584	0.125665
C	1.472181	-2.497532	0.012404
C	-3.574796	-1.049624	0.159350
C	3.645345	-0.789827	-0.092018
C	-2.318711	-2.903891	0.997137
C	2.498320	-2.727377	-0.895966
C	-1.405866	-1.511997	-0.740244
C	1.547599	-1.409080	0.878466
C	-3.474605	-2.135875	1.010121
C	3.594695	-1.877998	-0.945042
C	-2.545305	-0.726974	-0.713196
C	2.624490	-0.542680	0.813997
C	-3.578651	3.255895	1.033191
C	-7.566778	0.992026	1.155389
C	5.628482	1.102530	-3.698500
C	5.942819	3.009324	0.462317
H	-2.230317	-3.739415	1.679671
H	2.446882	-3.565796	-1.578567
H	-0.613985	-1.269275	-1.437029
H	0.762112	-1.224551	1.599920
H	-4.285185	-2.382502	1.682800
H	4.396498	-2.067871	-1.646465
H	-2.640689	0.113476	-1.388222
H	2.680170	0.309291	1.479058
H	-2.925710	3.780599	0.340436
H	-3.042125	3.069013	1.962875
H	-4.453820	3.873614	1.235237
H	-7.678904	-0.076298	0.971200
H	-7.605586	1.181876	2.227036
H	-8.378740	1.523622	0.667313
H	6.085807	0.367997	-4.355984
H	4.641400	1.361576	-4.080534
H	6.253635	1.995031	-3.669864
H	6.933589	3.383363	0.705258
H	5.319064	3.836993	0.126001
H	5.502887	2.562019	1.353704

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	1.770211
S1	C12	1.770588
S2	P4	1.916403
S3	P5	1.914882
P4	O8	1.590521
P4	O9	1.591142
P4	O6	1.616768
P5	O11	1.591290
P5	O10	1.591635
P5	O7	1.617394
O6	C14	1.379293
O7	C15	1.378314
O8	C24	1.432055
O9	C25	1.431444
O10	C26	1.432143
O11	C27	1.431647
C12	C18	1.392699
C12	C16	1.389912
C13	C19	1.393011
C13	C17	1.389578
C14	C20	1.383398
C14	C22	1.387549
C15	C23	1.387116
C15	C21	1.383594
C16	C20	1.387843
C16	H28	1.082482
C17	C21	1.387765
C17	H29	1.082375
C18	H30	1.082358
C18	C22	1.383949
C19	C23	1.383654
C19	H31	1.082375
C20	H32	1.081833
C21	H33	1.082097
C22	H34	1.082180
C23	H35	1.082248
C24	H36	1.086994
C24	H38	1.090101
C24	H37	1.089540
C25	H40	1.089025
C25	H41	1.086322
C25	H39	1.089869
C26	H42	1.086724
C26	H44	1.090043
C26	H43	1.089672
C27	H45	1.086531
C27	H46	1.089594
C27	H47	1.090043

Solvation input


CPCM Dielectric	-0.02964477Eh
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	-2950.73704806	Eh
Nuclear Repulsion	3325.04359266	Eh
Electronic Energy	-6275.78064072	Eh
One Electron Energy	-10681.93884751	Eh
Two Electron Energy	4406.15820679	Eh
Potential Energy	-5893.31522917	Eh
Kinetic Energy	2942.57818111	Eh
Virial Ratio	2.00277269
Dispersion correction	-0.023303984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.43201	-0.94863	0.48338
y	10.15768	-8.92787	1.22981
z	-2.29304	1.67833	-0.61471
μ [Debye]			3.70436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73704806	Eh
Final Single Point Energy	-2950.76035204
CPCM Dielectric	-0.02964477	Eh
Nuclear Repulsion	3325.04359266	Eh
Dispersion correction	-0.023303984	Eh

Report data

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