Temephos_CONF154_octanol

Title:	Temephos_CONF154_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392562
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_CONF154_octanol
S	-0.049197	-3.356705	-0.481391
S	-3.897487	2.289389	0.382413
S	4.891035	1.003229	-2.628613
P	-5.238194	1.089165	1.035193
P	5.428467	0.845269	-0.795920
O	-5.084578	-0.462173	0.605612
O	4.243121	0.641136	0.285815
O	-6.744945	1.368174	0.604274
O	-5.382490	0.927310	2.611319
O	6.382570	-0.371676	-0.420735
O	6.196204	2.076859	-0.144412
C	-1.525439	-2.438061	-0.146902
C	1.201872	-2.126146	-0.239210
C	-3.883587	-1.087023	0.374733
C	3.244577	-0.289480	0.086844
C	-2.540212	-2.414414	-1.095371
C	1.065653	-0.833450	-0.738897
C	-1.705815	-1.789485	1.071641
C	2.368747	-2.488950	0.423745
C	-3.723576	-1.738699	-0.835211
C	2.082019	0.089914	-0.567134
C	-2.878617	-1.104193	1.332979
C	3.400843	-1.574375	0.576824
C	-7.067917	1.778639	-0.728506
C	-5.412898	2.076082	3.465506
C	7.422477	-0.804255	-1.305442
C	5.792455	3.426921	-0.393947
H	-2.408155	-2.907175	-2.049919
H	0.166495	-0.537755	-1.263964
H	-0.928559	-1.812561	1.824652
H	2.479589	-3.485745	0.831258
H	-4.512828	-1.713486	-1.575777
H	1.971772	1.097963	-0.944388
H	-3.009520	-0.612280	2.288132
H	4.304593	-1.858130	1.100316
H	-6.793054	1.014051	-1.456169
H	-6.571478	2.715463	-0.982008
H	-8.144739	1.924907	-0.755708
H	-6.301206	2.680693	3.280190
H	-5.441196	1.703589	4.486242
H	-4.521656	2.689633	3.331489
H	7.023112	-1.059770	-2.286953
H	8.190839	-0.038408	-1.413809
H	7.862243	-1.690813	-0.855778
H	4.813867	3.631302	0.041497
H	6.534520	4.065038	0.079226
H	5.766419	3.639719	-1.462940

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	1.771469
S1	C12	1.770616
S2	P4	1.914198
S3	P5	1.916389
P4	O9	1.590972
P4	O8	1.591803
P4	O6	1.617030
P5	O7	1.617673
P5	O11	1.590816
P5	O10	1.591236
O6	C14	1.373362
O7	C15	1.379393
O8	C24	1.431466
O9	C25	1.431865
O10	C26	1.432214
O11	C27	1.431065
C12	C16	1.389214
C12	C18	1.392133
C13	C19	1.390228
C13	C17	1.392590
C14	C22	1.388703
C14	C20	1.383564
C15	C21	1.386783
C15	C23	1.384000
C16	H28	1.082319
C16	C20	1.387308
C17	H29	1.082412
C17	C21	1.383873
C18	C22	1.383252
C18	H30	1.082444
C19	H31	1.082568
C19	C23	1.387481
C20	H32	1.082586
C21	H33	1.081960
C22	H34	1.082327
C23	H35	1.082278
C24	H36	1.090705
C24	H38	1.087051
C24	H37	1.090117
C25	H41	1.090283
C25	H39	1.090407
C25	H40	1.086947
C26	H42	1.090020
C26	H44	1.087004
C26	H43	1.090250
C27	H46	1.087082
C27	H45	1.090421
C27	H47	1.090278

Solvation input


CPCM Dielectric	-0.03060100Eh
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	-2950.73659147	Eh
Nuclear Repulsion	3290.70532772	Eh
Electronic Energy	-6241.44191919	Eh
One Electron Energy	-10613.40300060	Eh
Two Electron Energy	4371.96108141	Eh
Potential Energy	-5893.31558397	Eh
Kinetic Energy	2942.57899250	Eh
Virial Ratio	2.00277226
Dispersion correction	-0.023156561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.08528	-0.48478	-0.39949
y	7.25843	-6.47137	0.78706
z	2.20516	-1.38699	0.81817
μ [Debye]			3.05910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73659147	Eh
Final Single Point Energy	-2950.75974803
CPCM Dielectric	-0.030601	Eh
Nuclear Repulsion	3290.70532772	Eh
Dispersion correction	-0.023156561	Eh

Report data

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