Temephos_CONF4_water

Title:	Temephos_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392099
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_CONF4_water
S	-0.092076	-3.479228	-0.368339
S	-3.654251	1.610122	2.241459
S	4.194689	1.427318	-2.467037
P	-5.104479	1.133519	1.084858
P	5.279418	0.937895	-0.965915
O	-5.036881	-0.349463	0.441470
O	4.522908	0.177038	0.245879
O	-5.321582	1.999948	-0.232551
O	-6.571438	1.134045	1.704192
O	6.490699	-0.064484	-1.220207
O	6.008000	2.115136	-0.179663
C	-1.528892	-2.480504	-0.110070
C	1.238437	-2.324295	-0.200874
C	-3.853225	-1.034356	0.260842
C	3.441392	-0.661942	0.059547
C	-1.786741	-1.360055	-0.896457
C	1.192415	-1.232622	0.661047
C	-2.449170	-2.874614	0.853580
C	2.400710	-2.578485	-0.922575
C	-2.942944	-0.624776	-0.702594
C	2.286732	-0.390852	0.775988
C	-3.619227	-2.152890	1.038999
C	3.509482	-1.758263	-0.784701
C	-5.368945	3.431646	-0.160633
C	-6.818020	0.573445	3.000109
C	7.335185	0.083456	-2.369538
C	5.324548	3.343624	0.100566
H	-1.083885	-1.053222	-1.659842
H	0.303649	-1.022224	1.241287
H	-2.253140	-3.738844	1.474212
H	2.451233	-3.418775	-1.603357
H	-3.143648	0.244965	-1.315087
H	2.244912	0.466028	1.435967
H	-4.337017	-2.455338	1.790274
H	4.410920	-1.983741	-1.339259
H	-4.438256	3.833039	0.239806
H	-6.204911	3.767492	0.452708
H	-5.506473	3.788224	-1.177576
H	-6.296424	1.136947	3.772844
H	-7.889496	0.639623	3.166927
H	-6.514067	-0.472668	3.044217
H	8.056626	-0.727799	-2.328077
H	6.758020	0.004957	-3.290542
H	7.864843	1.035782	-2.349894
H	5.052958	3.856768	-0.821385
H	4.429915	3.172159	0.699385
H	6.018179	3.960279	0.665343

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	1.769796
S1	C12	1.768783
S2	P4	1.915212
S3	P5	1.915604
P4	O9	1.592339
P4	O8	1.591666
P4	O6	1.617947
P5	O11	1.592143
P5	O7	1.618535
P5	O10	1.592680
O6	C14	1.379401
O7	C15	1.381406
O8	C24	1.434285
O9	C25	1.433344
O10	C26	1.433877
O11	C27	1.433464
C12	C16	1.392945
C12	C18	1.389552
C13	C17	1.391681
C13	C19	1.391526
C14	C20	1.387291
C14	C22	1.382535
C15	C23	1.385392
C15	C21	1.385647
C16	H28	1.082086
C16	C20	1.383844
C17	H29	1.082059
C17	C21	1.385394
C18	C22	1.387191
C18	H30	1.081899
C19	C23	1.386055
C19	H31	1.082638
C20	H32	1.082534
C21	H33	1.082388
C22	H34	1.082179
C23	H35	1.082112
C24	H36	1.089793
C24	H38	1.086386
C24	H37	1.089871
C25	H40	1.086402
C25	H39	1.089365
C25	H41	1.090268
C26	H43	1.089738
C26	H44	1.089885
C26	H42	1.086430
C27	H47	1.086444
C27	H46	1.090116
C27	H45	1.089528

Solvation input


CPCM Dielectric	-0.03631663Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.72158196	Eh
Nuclear Repulsion	3298.90262900	Eh
Electronic Energy	-6249.62421096	Eh
One Electron Energy	-10629.88575530	Eh
Two Electron Energy	4380.26154434	Eh
Potential Energy	-5893.27574515	Eh
Kinetic Energy	2942.55416319	Eh
Virial Ratio	2.00277562
Dispersion correction	-0.023374615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29412	-0.12489	-0.41901
y	8.70854	-7.72902	0.97951
z	1.66660	-1.18394	0.48265
μ [Debye]			2.97289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72158196	Eh
Final Single Point Energy	-2950.74495658
CPCM Dielectric	-0.03631663	Eh
Nuclear Repulsion	3298.902629	Eh
Dispersion correction	-0.023374615	Eh

Report data

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