Temephos_CONF514_octanol

Title:	Temephos_CONF514_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392415
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_CONF514_octanol
S	-0.044956	-3.377904	-0.007269
S	-6.312582	2.500927	1.602266
S	3.933838	2.104208	-1.607475
P	-5.450412	0.928491	0.935724
P	5.334831	1.047304	-0.839975
O	-3.945411	0.806379	1.501169
O	5.085054	-0.548784	-0.792438
O	-5.345652	0.774663	-0.649806
O	-6.042310	-0.492664	1.342602
O	6.761478	1.097077	-1.545566
O	5.723518	1.326360	0.678570
C	-1.196737	-2.104182	0.427742
C	1.447297	-2.451353	-0.241357
C	-3.067806	-0.186853	1.112800
C	3.856856	-1.136371	-0.601866
C	-2.026572	-2.298725	1.525636
C	2.174077	-2.632911	-1.411444
C	-1.316130	-0.943051	-0.331094
C	1.938143	-1.604610	0.749128
C	-2.975278	-1.344893	1.864353
C	3.382740	-1.976990	-1.593281
C	-2.244692	0.022451	0.016318
C	3.136257	-0.936038	0.567706
C	-5.095720	1.902933	-1.494037
C	-7.406165	-0.819045	1.050931
C	6.876152	1.077053	-2.972664
C	5.879358	2.668109	1.156080
H	-1.932276	-3.191254	2.130547
H	1.797279	-3.279092	-2.193657
H	-0.680692	-0.782770	-1.192577
H	1.388638	-1.463404	1.670991
H	-3.611667	-1.492041	2.727041
H	3.949347	-2.117585	-2.504777
H	-2.319911	0.935468	-0.560546
H	3.514787	-0.289656	1.349232
H	-4.195697	2.441221	-1.195655
H	-5.943555	2.587663	-1.486171
H	-4.958111	1.512055	-2.499167
H	-7.611149	-1.770160	1.535400
H	-8.085264	-0.063068	1.447579
H	-7.563947	-0.922091	-0.022778
H	7.937258	1.139279	-3.199967
H	6.475867	0.152419	-3.390212
H	6.362793	1.928462	-3.419829
H	4.964564	3.243614	1.013677
H	6.096513	2.595978	2.218615
H	6.707000	3.171774	0.655707

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	1.772036
S1	C12	1.771497
S2	P4	1.913157
S3	P5	1.915433
P4	O6	1.612348
P4	O8	1.596416
P4	O9	1.592349
P5	O11	1.592146
P5	O10	1.592375
P5	O7	1.616213
O6	C14	1.381134
O7	C15	1.374790
O8	C24	1.431148
O9	C25	1.432375
O10	C26	1.431838
O11	C27	1.432687
C12	C18	1.392233
C12	C16	1.389908
C13	C19	1.392467
C13	C17	1.389344
C14	C22	1.386938
C14	C20	1.383637
C15	C23	1.388270
C15	C21	1.383593
C16	C20	1.387288
C16	H28	1.082320
C17	C21	1.387142
C17	H29	1.082305
C18	H30	1.082416
C18	C22	1.383877
C19	C23	1.383972
C19	H31	1.082463
C20	H32	1.082069
C21	H33	1.082421
C22	H34	1.082603
C23	H35	1.082533
C24	H36	1.090334
C24	H38	1.087202
C24	H37	1.089835
C25	H41	1.090121
C25	H39	1.086899
C25	H40	1.090874
C26	H43	1.090652
C26	H42	1.086961
C26	H44	1.090134
C27	H47	1.090432
C27	H46	1.086895
C27	H45	1.090107

Solvation input


CPCM Dielectric	-0.03295675Eh
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	-2950.73655951	Eh
Nuclear Repulsion	3285.48629576	Eh
Electronic Energy	-6236.22285527	Eh
One Electron Energy	-10602.23181687	Eh
Two Electron Energy	4366.00896160	Eh
Potential Energy	-5893.29652518	Eh
Kinetic Energy	2942.55996566	Eh
Virial Ratio	2.00277873
Dispersion correction	-0.023580243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.45892	-1.36756	1.09136
y	2.34780	-2.79822	-0.45042
z	-6.64059	5.31695	-1.32365
μ [Debye]			4.50837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73655951	Eh
Final Single Point Energy	-2950.76013976
CPCM Dielectric	-0.03295675	Eh
Nuclear Repulsion	3285.48629576	Eh
Dispersion correction	-0.023580243	Eh

Report data

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