Temephos_CONF795_octanol

Title:	Temephos_CONF795_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392285
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_CONF795_octanol
S	-0.246451	-2.650660	-0.532726
S	-5.618128	1.920017	-1.456861
S	6.841481	-1.286308	-1.295495
P	-5.935495	1.205713	0.293278
P	6.105698	0.133662	-0.246608
O	-4.631713	0.919962	1.206920
O	4.636181	0.678947	-0.646860
O	-6.668089	-0.202806	0.385338
O	-6.796338	2.096879	1.291224
O	5.872377	-0.163621	1.305013
O	6.954610	1.471027	-0.351961
C	-1.512345	-1.530111	-0.007292
C	1.198592	-1.629168	-0.549203
C	-3.608773	0.101323	0.773241
C	3.515408	-0.121718	-0.602831
C	-1.548692	-0.197740	-0.408451
C	1.579544	-0.894596	0.571280
C	-2.535842	-2.036473	0.787698
C	1.991519	-1.608779	-1.690203
C	-2.588560	0.623913	-0.006407
C	2.731586	-0.129058	0.542631
C	-3.595561	-1.226012	1.165851
C	3.163435	-0.865289	-1.715527
C	-7.778616	-0.524339	-0.459883
C	-6.575873	3.504512	1.423531
C	6.811813	-0.926414	2.068783
C	6.549043	2.699939	0.268787
H	-0.766477	0.211986	-1.033958
H	0.975275	-0.910522	1.469042
H	-2.512174	-3.065914	1.122367
H	1.697129	-2.166153	-2.570083
H	-2.606342	1.663477	-0.305234
H	3.016328	0.459094	1.405191
H	-4.387757	-1.622972	1.787401
H	3.776141	-0.843648	-2.606913
H	-8.630265	0.124891	-0.254440
H	-8.051291	-1.552402	-0.234680
H	-7.506955	-0.446949	-1.512784
H	-6.678415	4.011728	0.463956
H	-7.335803	3.874370	2.107521
H	-5.589627	3.710654	1.840899
H	6.888745	-1.944860	1.688433
H	7.798640	-0.462088	2.066227
H	6.433606	-0.951057	3.087977
H	5.771293	3.187396	-0.317888
H	6.195957	2.547039	1.288760
H	7.428437	3.338575	0.293972

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	1.769708
S1	C12	1.770367
S2	P4	1.916752
S3	P5	1.912552
P4	O6	1.617480
P4	O9	1.590951
P4	O8	1.590313
P5	O11	1.587544
P5	O7	1.617720
P5	O10	1.596980
O6	C14	1.380092
O7	C15	1.378091
O8	C24	1.432150
O9	C25	1.430923
O10	C26	1.430992
O11	C27	1.435283
C12	C16	1.391927
C12	C18	1.391387
C13	C17	1.392912
C13	C19	1.389615
C14	C22	1.384245
C14	C20	1.386285
C15	C21	1.387989
C15	C23	1.383790
C16	C20	1.384947
C16	H28	1.082125
C17	H29	1.082299
C17	C21	1.383499
C18	C22	1.386669
C18	H30	1.082734
C19	C23	1.388094
C19	H31	1.082368
C20	H32	1.081807
C21	H33	1.082132
C22	H34	1.082348
C23	H35	1.081872
C24	H36	1.090418
C24	H38	1.090133
C24	H37	1.087190
C25	H39	1.090214
C25	H41	1.090583
C25	H40	1.087258
C26	H43	1.090611
C26	H44	1.087384
C26	H42	1.089870
C27	H47	1.087117
C27	H46	1.090134
C27	H45	1.089356

Solvation input


CPCM Dielectric	-0.03184534Eh
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	-2950.73587724	Eh
Nuclear Repulsion	3245.08124984	Eh
Electronic Energy	-6195.81712709	Eh
One Electron Energy	-10521.61538700	Eh
Two Electron Energy	4325.79825992	Eh
Potential Energy	-5893.29048697	Eh
Kinetic Energy	2942.55460973	Eh
Virial Ratio	2.00278033
Dispersion correction	-0.023236876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.87100	2.99040	-0.88060
y	7.32183	-5.85533	1.46650
z	9.90052	-7.42189	2.47862
μ [Debye]			7.65485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73587724	Eh
Final Single Point Energy	-2950.75911412
CPCM Dielectric	-0.03184534	Eh
Nuclear Repulsion	3245.08124984	Eh
Dispersion correction	-0.023236876	Eh

Report data

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