Temephos_CONF218_octanol

Title:	Temephos_CONF218_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392523
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_CONF218_octanol
S	-0.134364	-2.594787	-0.017030
S	-5.765264	1.076138	-1.860720
S	6.616412	-1.292987	0.360859
P	-6.115031	0.828081	0.006841
P	6.151511	0.471491	-0.219704
O	-4.836054	0.849175	0.995962
O	4.614278	0.922307	0.001299
O	-6.791690	-0.543826	0.443281
O	-7.041570	1.906409	0.720081
O	6.914474	1.692202	0.459568
O	6.325120	0.808396	-1.765959
C	-1.487798	-1.500903	0.309550
C	1.261397	-1.506471	-0.018664
C	-3.730326	0.060199	0.751518
C	3.533044	0.076201	-0.023267
C	-2.524162	-1.973521	1.107994
C	2.131940	-1.534284	-1.101250
C	-1.578984	-0.232645	-0.257661
C	1.541426	-0.683138	1.069178
C	-3.655397	-1.199831	1.319541
C	3.276083	-0.749019	-1.105338
C	-2.695732	0.553774	-0.028342
C	2.671908	0.113955	1.064575
C	-7.864743	-1.119736	-0.308660
C	-6.890704	3.306628	0.464094
C	7.188219	1.710406	1.863734
C	7.527137	0.456622	-2.460067
H	-2.455708	-2.948618	1.573353
H	1.920705	-2.164597	-1.955264
H	-0.783520	0.148926	-0.884668
H	0.878577	-0.660384	1.924593
H	-4.457632	-1.569885	1.944598
H	3.935629	-0.769583	-1.963256
H	-2.763785	1.542382	-0.462821
H	2.890098	0.759072	1.906138
H	-8.761401	-0.502702	-0.247076
H	-8.068365	-2.090892	0.135140
H	-7.586344	-1.253789	-1.354060
H	-5.925707	3.669743	0.818837
H	-6.992779	3.526310	-0.598789
H	-7.683615	3.809643	1.011797
H	7.753330	2.618694	2.057310
H	6.266464	1.732471	2.446048
H	7.784088	0.846828	2.159700
H	7.373777	0.723612	-3.502524
H	8.382966	1.009290	-2.071390
H	7.723848	-0.613550	-2.389204

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	1.769910
S1	C12	1.770599
S2	P4	1.916156
S3	P5	1.914829
P4	O6	1.616969
P4	O9	1.590590
P4	O8	1.590747
P5	O10	1.591747
P5	O11	1.592027
P5	O7	1.617146
O6	C14	1.380170
O7	C15	1.373159
O8	C24	1.431269
O9	C25	1.431399
O10	C26	1.430717
O11	C27	1.431913
C12	C16	1.391018
C12	C18	1.392308
C13	C19	1.392729
C13	C17	1.389464
C14	C22	1.386428
C14	C20	1.384175
C15	C23	1.387941
C15	C21	1.384881
C16	C20	1.386738
C16	H28	1.082617
C17	C21	1.387704
C17	H29	1.082245
C18	C22	1.384979
C18	H30	1.082357
C19	C23	1.383245
C19	H31	1.082415
C20	H32	1.082228
C21	H33	1.082334
C22	H34	1.082012
C23	H35	1.082595
C24	H38	1.090109
C24	H36	1.090192
C24	H37	1.086998
C25	H39	1.090373
C25	H41	1.087065
C25	H40	1.090137
C26	H42	1.087110
C26	H44	1.090148
C26	H43	1.090508
C27	H46	1.090392
C27	H45	1.086977
C27	H47	1.090406

Solvation input


CPCM Dielectric	-0.03078556Eh
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	-2950.73665202	Eh
Nuclear Repulsion	3230.82654302	Eh
Electronic Energy	-6181.56319504	Eh
One Electron Energy	-10493.41329023	Eh
Two Electron Energy	4311.85009519	Eh
Potential Energy	-5893.30020235	Eh
Kinetic Energy	2942.56355033	Eh
Virial Ratio	2.00277754
Dispersion correction	-0.022859372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41450	0.35118	-0.06332
y	6.42710	-5.05596	1.37114
z	1.09662	-0.50796	0.58866
μ [Debye]			3.79619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73665202	Eh
Final Single Point Energy	-2950.75951139
CPCM Dielectric	-0.03078556	Eh
Nuclear Repulsion	3230.82654302	Eh
Dispersion correction	-0.022859372	Eh

Report data

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