Temephos_CONF29_octanol

Title:	Temephos_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392493
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_CONF29_octanol
S	0.098439	-3.932730	0.415552
S	-3.078238	1.987216	1.646953
S	2.900550	1.984877	-1.671455
P	-4.588329	1.239073	0.737573
P	4.538625	1.283787	-0.969559
O	-4.620534	-0.371638	0.605901
O	4.618128	-0.325837	-0.822823
O	-4.812819	1.655973	-0.782629
O	-6.028743	1.512791	1.358994
O	5.871787	1.572802	-1.788047
O	4.970191	1.723877	0.496744
C	-1.279876	-2.818513	0.460826
C	1.428207	-2.819305	0.050861
C	-3.493521	-1.157654	0.545443
C	3.543024	-1.125586	-0.517328
C	-2.213826	-2.950088	1.482036
C	2.204015	-3.027910	-1.082248
C	-1.472173	-1.856648	-0.527470
C	1.731188	-1.765509	0.908563
C	-3.324670	-2.120362	1.524776
C	3.265539	-2.181365	-1.368312
C	-2.572068	-1.017654	-0.482744
C	2.781973	-0.911274	0.624432
C	-4.731211	3.030488	-1.179551
C	-6.254264	1.404323	2.768318
C	5.920161	1.416896	-3.209374
C	4.898314	3.088445	0.922858
H	-2.072788	-3.688127	2.261216
H	1.974540	-3.840797	-1.758776
H	-0.762058	-1.750450	-1.337527
H	1.143916	-1.603684	1.803315
H	-4.047910	-2.216562	2.324614
H	3.865529	-2.336997	-2.255690
H	-2.714246	-0.276022	-1.258566
H	3.012609	-0.102581	1.305736
H	-5.533872	3.617293	-0.732283
H	-4.835349	3.048788	-2.261209
H	-3.768772	3.462875	-0.904716
H	-7.293619	1.673293	2.938577
H	-6.087761	0.384622	3.117676
H	-5.611014	2.087372	3.323424
H	6.916351	1.720188	-3.520911
H	5.756595	0.378003	-3.498050
H	5.181327	2.050902	-3.699844
H	5.641888	3.697469	0.408780
H	3.904755	3.503840	0.752588
H	5.108249	3.091907	1.989444

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	1.772286
S1	C12	1.772930
S2	P4	1.914958
S3	P5	1.915065
P4	O9	1.592444
P4	O8	1.592236
P4	O6	1.616405
P5	O11	1.590589
P5	O10	1.590840
P5	O7	1.618253
O6	C14	1.375367
O7	C15	1.374327
O8	C24	1.433003
O9	C25	1.431370
O10	C26	1.430670
O11	C27	1.431358
C12	C18	1.392441
C12	C16	1.390124
C13	C19	1.392098
C13	C17	1.389003
C14	C20	1.383622
C14	C22	1.387748
C15	C23	1.388792
C15	C21	1.384139
C16	C20	1.387172
C16	H28	1.082458
C17	C21	1.387553
C17	H29	1.082190
C18	H30	1.082466
C18	C22	1.384081
C19	C23	1.383690
C19	H31	1.082431
C20	H32	1.082622
C21	H33	1.082427
C22	H34	1.082651
C23	H35	1.082290
C24	H38	1.090313
C24	H36	1.090254
C24	H37	1.086814
C25	H40	1.090672
C25	H39	1.087010
C25	H41	1.090169
C26	H43	1.090590
C26	H42	1.086939
C26	H44	1.090138
C27	H46	1.090277
C27	H45	1.089995
C27	H47	1.087056

Solvation input


CPCM Dielectric	-0.03177170Eh
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	-2950.73674894	Eh
Nuclear Repulsion	3355.94004431	Eh
Electronic Energy	-6306.67679325	Eh
One Electron Energy	-10744.12664655	Eh
Two Electron Energy	4437.44985330	Eh
Potential Energy	-5893.29922662	Eh
Kinetic Energy	2942.56247768	Eh
Virial Ratio	2.00277794
Dispersion correction	-0.023542166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19179	0.29662	0.10483
y	9.68667	-8.71378	0.97288
z	-0.77611	0.61021	-0.16590
μ [Debye]			2.52268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73674894	Eh
Final Single Point Energy	-2950.76029111
CPCM Dielectric	-0.0317717	Eh
Nuclear Repulsion	3355.94004431	Eh
Dispersion correction	-0.023542166	Eh

Report data

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