Temephos_CONF602_octanol

Title:	Temephos_CONF602_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392367
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_CONF602_octanol
S	-0.065871	-3.081755	0.322587
S	-6.824111	2.466152	0.552884
S	6.137204	0.373415	1.499888
P	-5.739026	0.966501	0.071077
P	5.735950	0.907291	-0.295131
O	-4.272559	1.061818	0.736954
O	4.811277	-0.088452	-1.169502
O	-5.365402	0.768314	-1.463286
O	-6.295213	-0.482470	0.446141
O	4.942741	2.269236	-0.507773
O	6.968534	1.089118	-1.283782
C	-1.314184	-1.828728	0.416067
C	1.374065	-2.139927	-0.096677
C	-3.321440	0.068218	0.599700
C	3.681563	-0.743503	-0.751727
C	-2.222870	-1.871979	1.466989
C	1.690598	-0.956327	0.561821
C	-1.428520	-0.834655	-0.552689
C	2.231166	-2.624870	-1.077738
C	-3.238680	-0.930423	1.553799
C	2.828797	-0.243607	0.224761
C	-2.422358	0.123338	-0.455089
C	3.393165	-1.937959	-1.392429
C	-6.381810	0.748592	-2.471126
C	-7.012700	-0.713139	1.662618
C	5.286584	3.452590	0.221111
C	8.030452	0.130626	-1.333206
H	-2.138683	-2.632642	2.232671
H	1.041826	-0.568146	1.336263
H	-0.736269	-0.793986	-1.383713
H	1.996256	-3.539052	-1.607874
H	-3.935483	-0.959204	2.381917
H	3.028243	0.690293	0.732374
H	-2.491313	0.910058	-1.194838
H	4.060689	-2.318511	-2.154959
H	-5.870350	0.737688	-3.430218
H	-7.011401	1.637279	-2.412213
H	-7.002703	-0.143354	-2.385218
H	-7.939191	-0.138900	1.682907
H	-7.246768	-1.774813	1.687163
H	-6.413677	-0.460220	2.538375
H	4.566869	4.214179	-0.067847
H	5.220414	3.285230	1.296318
H	6.290159	3.794822	-0.033211
H	8.507647	0.020599	-0.359224
H	7.669532	-0.840646	-1.673099
H	8.757078	0.509527	-2.047416

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	1.770943
S1	C12	1.771186
S2	P4	1.912721
S3	P5	1.915234
P4	O6	1.613382
P4	O8	1.591585
P4	O9	1.596726
P5	O11	1.590520
P5	O10	1.590375
P5	O7	1.615874
O6	C14	1.382283
O7	C15	1.371088
O8	C24	1.431508
O9	C25	1.431018
O10	C26	1.431722
O11	C27	1.431370
C12	C18	1.392746
C12	C16	1.389970
C13	C19	1.390062
C13	C17	1.390943
C14	C22	1.387071
C14	C20	1.383632
C15	C21	1.389473
C15	C23	1.385784
C16	C20	1.387780
C16	H28	1.082573
C17	C21	1.384585
C17	H29	1.082289
C18	H30	1.082343
C18	C22	1.383832
C19	C23	1.386044
C19	H31	1.082569
C20	H32	1.082655
C21	H33	1.081489
C22	H34	1.082087
C23	H35	1.082525
C24	H38	1.090163
C24	H36	1.086999
C24	H37	1.090697
C25	H41	1.090755
C25	H40	1.087447
C25	H39	1.090205
C26	H42	1.086970
C26	H44	1.090397
C26	H43	1.090164
C27	H45	1.090166
C27	H47	1.087036
C27	H46	1.090486

Solvation input


CPCM Dielectric	-0.03243728Eh
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	-2950.73557049	Eh
Nuclear Repulsion	3256.86475596	Eh
Electronic Energy	-6207.60032645	Eh
One Electron Energy	-10544.86521830	Eh
Two Electron Energy	4337.26489185	Eh
Potential Energy	-5893.29205014	Eh
Kinetic Energy	2942.55647965	Eh
Virial Ratio	2.00277959
Dispersion correction	-0.023286373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.26338	0.10631	0.36968
y	-0.14447	-0.47288	-0.61735
z	-4.30871	3.16981	-1.13890
μ [Debye]			3.42424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73557049	Eh
Final Single Point Energy	-2950.75885686
CPCM Dielectric	-0.03243728	Eh
Nuclear Repulsion	3256.86475596	Eh
Dispersion correction	-0.023286373	Eh

Report data

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