Temephos_CONF640_octanol

Title:	Temephos_CONF640_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392346
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_CONF640_octanol
S	0.110464	-3.011628	0.216879
S	-6.538857	-0.861179	0.683584
S	5.397936	0.955739	2.067928
P	-5.825820	0.713881	-0.139298
P	5.647765	1.194977	0.187632
O	-4.242999	0.979548	0.060342
O	5.122028	-0.021412	-0.753322
O	-6.405319	2.117856	0.334648
O	-5.934291	0.835676	-1.722116
O	4.946807	2.505770	-0.368188
O	7.132648	1.340294	-0.369467
C	-1.180616	-1.803754	0.156606
C	1.567335	-2.044847	-0.059825
C	-3.266086	0.017381	0.074186
C	3.935972	-0.676848	-0.505021
C	-1.253312	-0.781511	1.099984
C	2.769479	-2.540340	0.439358
C	-2.164530	-1.909547	-0.817510
C	1.565106	-0.861754	-0.791677
C	-2.288896	0.133698	1.054400
C	3.955085	-1.860497	0.213499
C	-3.215881	-1.004548	-0.860452
C	2.746999	-0.169155	-1.002738
C	-6.700465	2.374729	1.711589
C	-7.148827	0.505285	-2.405337
C	5.069773	2.927881	-1.735750
C	8.133409	0.360664	-0.073251
H	-0.494927	-0.688860	1.867057
H	2.788070	-3.454386	1.019974
H	-2.115654	-2.697560	-1.557698
H	0.645263	-0.466893	-1.202383
H	-2.343986	0.933953	1.781451
H	4.887241	-2.248912	0.602527
H	-3.961948	-1.096718	-1.638692
H	2.737313	0.751418	-1.572943
H	-7.077564	3.393125	1.761340
H	-5.806685	2.294311	2.331081
H	-7.463111	1.690249	2.082999
H	-7.449772	-0.521837	-2.197208
H	-7.955042	1.184379	-2.126468
H	-6.944339	0.610262	-3.467888
H	6.014219	3.448412	-1.889621
H	4.996977	2.094289	-2.434393
H	4.248464	3.614739	-1.923681
H	8.208960	0.186031	1.000791
H	7.922100	-0.581600	-0.579914
H	9.078016	0.757245	-0.436580

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	1.770227
S1	C12	1.769034
S2	P4	1.914777
S3	P5	1.911848
P4	O8	1.591097
P4	O9	1.591199
P4	O6	1.617330
P5	O11	1.592593
P5	O10	1.586964
P5	O7	1.625237
O6	C14	1.371246
O7	C15	1.377671
O8	C24	1.431454
O9	C25	1.432148
O10	C26	1.436497
O11	C27	1.431412
C12	C16	1.392920
C12	C18	1.388590
C13	C17	1.392784
C13	C19	1.391158
C14	C20	1.388974
C14	C22	1.385788
C15	C21	1.384796
C15	C23	1.385327
C16	H28	1.082651
C16	C20	1.382794
C17	H29	1.083024
C17	C21	1.385229
C18	C22	1.387878
C18	H30	1.082235
C19	C23	1.386042
C19	H31	1.081992
C20	H32	1.082611
C21	H33	1.082185
C22	H34	1.082021
C23	H35	1.082905
C24	H37	1.090449
C24	H36	1.087110
C24	H38	1.089994
C25	H40	1.090376
C25	H41	1.087129
C25	H39	1.090351
C26	H43	1.090081
C26	H42	1.089315
C26	H44	1.087033
C27	H45	1.090766
C27	H47	1.086999
C27	H46	1.090514

Solvation input


CPCM Dielectric	-0.03385505Eh
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	-2950.73687379	Eh
Nuclear Repulsion	3261.16937581	Eh
Electronic Energy	-6211.90624960	Eh
One Electron Energy	-10553.76639780	Eh
Two Electron Energy	4341.86014820	Eh
Potential Energy	-5893.28635981	Eh
Kinetic Energy	2942.54948601	Eh
Virial Ratio	2.00278241
Dispersion correction	-0.023618349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05932	-0.07221	-0.01289
y	6.72905	-5.59581	1.13324
z	-8.25211	6.04816	-2.20395
μ [Debye]			6.29926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73687379	Eh
Final Single Point Energy	-2950.76049214
CPCM Dielectric	-0.03385505	Eh
Nuclear Repulsion	3261.16937581	Eh
Dispersion correction	-0.023618349	Eh

Report data

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