Temephos_CONF87_octanol

Title:	Temephos_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392264
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_CONF87_octanol
S	-0.123379	-3.942702	-0.432236
S	-2.728631	1.894497	1.915677
S	3.709266	1.306906	-2.748271
P	-4.384403	1.338754	1.130478
P	4.457427	1.185966	-0.988465
O	-4.555166	-0.248871	0.868399
O	4.538538	-0.296186	-0.343473
O	-4.753884	1.904237	-0.310531
O	-5.715962	1.647586	1.945834
O	5.966691	1.654494	-0.801808
O	3.714262	1.975725	0.176657
C	-1.447343	-2.824139	-0.057591
C	1.258533	-2.830677	-0.392541
C	-3.510329	-1.082494	0.546650
C	3.443072	-1.134633	-0.361795
C	-1.721780	-1.746873	-0.895575
C	1.431157	-1.931852	0.656563
C	-2.229135	-3.034886	1.070839
C	2.202009	-2.889551	-1.411510
C	-2.746732	-0.868387	-0.592878
C	2.514783	-1.071036	0.666845
C	-3.265179	-2.163395	1.375509
C	3.301497	-2.043231	-1.395724
C	-4.578900	3.290173	-0.625760
C	-5.777257	1.433094	3.359885
C	6.958262	1.372125	-1.795188
C	3.109171	3.252812	-0.056311
H	-1.129227	-1.583730	-1.786548
H	0.714059	-1.888199	1.466308
H	-2.021064	-3.866361	1.731494
H	2.076261	-3.581139	-2.234666
H	-2.956141	-0.038125	-1.254866
H	2.643141	-0.369978	1.481133
H	-3.868261	-2.318493	2.260942
H	4.033552	-2.084873	-2.191507
H	-3.535756	3.587524	-0.518091
H	-5.205182	3.922156	0.004397
H	-4.880907	3.411518	-1.662882
H	-6.787176	1.690510	3.668710
H	-5.582804	0.390219	3.613541
H	-5.066471	2.072223	3.883643
H	7.887985	1.805361	-1.435405
H	7.092567	0.298316	-1.928588
H	6.696106	1.826590	-2.750573
H	2.671511	3.562943	0.889153
H	3.847751	3.991886	-0.367485
H	2.324828	3.182746	-0.809498

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	1.774220
S1	C12	1.773252
S2	P4	1.914933
S3	P5	1.916061
P4	O9	1.591613
P4	O8	1.591475
P4	O6	1.618147
P5	O11	1.591704
P5	O10	1.591300
P5	O7	1.618446
O6	C14	1.374821
O7	C15	1.379629
O8	C24	1.432064
O9	C25	1.431539
O10	C26	1.431694
O11	C27	1.432257
C12	C16	1.392133
C12	C18	1.388873
C13	C19	1.389932
C13	C17	1.392230
C14	C22	1.383999
C14	C20	1.388325
C15	C21	1.387035
C15	C23	1.383692
C16	H28	1.082390
C16	C20	1.383434
C17	C21	1.383964
C17	H29	1.082507
C18	C22	1.387699
C18	H30	1.082178
C19	C23	1.387581
C19	H31	1.082447
C20	H32	1.082319
C21	H33	1.082138
C22	H34	1.082476
C23	H35	1.082086
C24	H36	1.090027
C24	H37	1.090289
C24	H38	1.086994
C25	H40	1.090753
C25	H39	1.087002
C25	H41	1.089966
C26	H43	1.090367
C26	H44	1.089965
C26	H42	1.086978
C27	H47	1.089676
C27	H45	1.087028
C27	H46	1.090211

Solvation input


CPCM Dielectric	-0.03045541Eh
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	-2950.73634599	Eh
Nuclear Repulsion	3375.61202355	Eh
Electronic Energy	-6326.34836953	Eh
One Electron Energy	-10783.21566888	Eh
Two Electron Energy	4456.86729935	Eh
Potential Energy	-5893.30620934	Eh
Kinetic Energy	2942.56986335	Eh
Virial Ratio	2.00277529
Dispersion correction	-0.023728191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.19523	0.72294	-0.47229
y	10.88817	-9.58129	1.30688
z	2.17075	-1.56790	0.60285
μ [Debye]			3.85015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73634599	Eh
Final Single Point Energy	-2950.76007418
CPCM Dielectric	-0.03045541	Eh
Nuclear Repulsion	3375.61202355	Eh
Dispersion correction	-0.023728191	Eh

Report data

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