Temephos_CONF211_octanol

Title:	Temephos_CONF211_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392528
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_CONF211_octanol
S	-0.135680	-3.085083	-0.020442
S	-5.438356	1.161734	-1.976980
S	6.089268	-0.085793	1.764415
P	-5.801650	0.920261	-0.110580
P	5.752432	0.815036	0.107887
O	-4.526239	0.778113	0.871781
O	4.778737	0.067069	-0.946583
O	-6.636967	-0.370310	0.301808
O	-6.586775	2.088806	0.632345
O	5.048527	2.242913	0.162685
O	7.006199	1.106602	-0.826287
C	-1.410526	-1.882304	0.230503
C	1.304691	-2.089127	-0.273274
C	-3.507376	-0.118885	0.626732
C	3.632755	-0.631094	-0.665558
C	-2.467926	-2.227138	1.067056
C	1.681917	-1.108858	0.638849
C	-1.413806	-0.645184	-0.407495
C	2.106064	-2.335350	-1.381735
C	-3.527803	-1.352862	1.253794
C	2.828851	-0.360943	0.435570
C	-2.454663	0.243900	-0.198492
C	3.279363	-1.621364	-1.569232
C	-7.752699	-0.808814	-0.482191
C	-6.277308	3.464091	0.379332
C	5.474283	3.233595	1.105529
C	8.060481	0.148592	-0.979580
H	-2.470231	-3.178075	1.584929
H	1.072378	-0.909073	1.510613
H	-0.604391	-0.361856	-1.067199
H	1.819839	-3.085980	-2.107200
H	-4.345531	-1.621268	1.910169
H	3.078578	0.416858	1.144104
H	-2.444913	1.213511	-0.678159
H	3.906931	-1.821474	-2.428202
H	-8.533599	-0.048843	-0.520502
H	-8.143661	-1.696936	0.007699
H	-7.443118	-1.063005	-1.495867
H	-6.455881	3.720588	-0.664918
H	-6.939061	4.050983	1.011201
H	-5.242786	3.693114	0.637610
H	5.323315	2.890354	2.128926
H	6.522291	3.496525	0.960249
H	4.859635	4.111956	0.927213
H	7.683108	-0.808379	-1.340812
H	8.745034	0.560407	-1.716853
H	8.590832	-0.001027	-0.039596

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	1.769328
S1	C12	1.770560
S2	P4	1.916700
S3	P5	1.915473
P4	O6	1.616141
P4	O9	1.591809
P4	O8	1.591663
P5	O10	1.592896
P5	O11	1.590479
P5	O7	1.618470
O6	C14	1.379397
O7	C15	1.371015
O8	C24	1.432410
O9	C25	1.432199
O10	C26	1.432367
O11	C27	1.432757
C12	C16	1.391699
C12	C18	1.391948
C13	C17	1.391113
C13	C19	1.389788
C14	C22	1.385934
C14	C20	1.384313
C15	C21	1.389865
C15	C23	1.386415
C16	C20	1.386567
C16	H28	1.082811
C17	C21	1.384253
C17	H29	1.082324
C18	H30	1.081960
C18	C22	1.384751
C19	C23	1.386204
C19	H31	1.082437
C20	H32	1.082381
C21	H33	1.081369
C22	H34	1.081814
C23	H35	1.082458
C24	H38	1.089951
C24	H37	1.087016
C24	H36	1.090334
C25	H41	1.090594
C25	H40	1.087022
C25	H39	1.090017
C26	H42	1.089930
C26	H43	1.090211
C26	H44	1.086787
C27	H47	1.089600
C27	H46	1.087095
C27	H45	1.090272

Solvation input


CPCM Dielectric	-0.03023194Eh
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	-2950.73542424	Eh
Nuclear Repulsion	3251.23875304	Eh
Electronic Energy	-6201.97417728	Eh
One Electron Energy	-10534.15921563	Eh
Two Electron Energy	4332.18503835	Eh
Potential Energy	-5893.28405955	Eh
Kinetic Energy	2942.54863531	Eh
Virial Ratio	2.00278221
Dispersion correction	-0.022728040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.72317	0.82252	0.09935
y	7.69413	-6.42878	1.26534
z	0.05597	-0.01008	0.04589
μ [Debye]			3.22825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73542424	Eh
Final Single Point Energy	-2950.75815228
CPCM Dielectric	-0.03023194	Eh
Nuclear Repulsion	3251.23875304	Eh
Dispersion correction	-0.022728040	Eh

Report data

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