Temephos_CONF89_water

Title:	Temephos_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391895
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_CONF89_water
S	0.003693	-3.819125	0.122753
S	-3.639595	1.826509	-1.409807
S	4.502546	1.201795	1.818776
P	-4.777957	1.283344	0.031511
P	4.788865	1.178283	-0.075508
O	-4.728791	-0.284300	0.424941
O	4.635474	-0.256934	-0.809769
O	-6.345108	1.489045	-0.156010
O	-4.544931	1.947221	1.459215
O	3.833456	2.082357	-0.971970
O	6.230395	1.601331	-0.600235
C	-1.370799	-2.703263	0.186876
C	1.356543	-2.706412	-0.141528
C	-3.588497	-1.056198	0.340317
C	3.534461	-1.061297	-0.572873
C	-2.504333	-2.986649	-0.565520
C	1.322507	-1.756284	-1.158842
C	-1.358898	-1.589804	1.022991
C	2.492756	-2.832381	0.648860
C	-3.618872	-2.163539	-0.487782
C	2.406124	-0.920704	-1.367293
C	-2.462098	-0.757431	1.094557
C	3.590881	-2.012547	0.430342
C	-6.982703	1.176605	-1.400885
C	-4.368403	3.364231	1.590011
C	3.293767	3.314598	-0.475567
C	7.413965	1.177579	0.090366
H	-2.522793	-3.842667	-1.227268
H	0.449117	-1.660855	-1.790658
H	-0.487812	-1.364857	1.624551
H	2.523809	-3.561055	1.448412
H	-4.501249	-2.381642	-1.075183
H	2.380184	-0.183529	-2.158890
H	-2.446979	0.098578	1.756476
H	4.476023	-2.110355	1.044272
H	-6.821897	0.134788	-1.678401
H	-6.619927	1.825668	-2.196916
H	-8.045849	1.345674	-1.254391
H	-3.474843	3.694814	1.061830
H	-5.236291	3.906740	1.216096
H	-4.253624	3.563654	2.651739
H	2.677943	3.721681	-1.272510
H	2.677101	3.141554	0.405154
H	4.084345	4.024164	-0.234130
H	8.256501	1.559316	-0.479146
H	7.443187	1.588762	1.098663
H	7.478676	0.090681	0.138325

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	1.771490
S1	C12	1.771578
S2	P4	1.915279
S3	P5	1.915944
P4	O9	1.591657
P4	O8	1.591678
P4	O6	1.617007
P5	O10	1.591792
P5	O11	1.591325
P5	O7	1.619418
O6	C14	1.379586
O7	C15	1.383961
O8	C24	1.433129
O9	C25	1.433941
O10	C26	1.433910
O11	C27	1.434341
C12	C16	1.389715
C12	C18	1.392487
C13	C19	1.389806
C13	C17	1.392419
C14	C22	1.388133
C14	C20	1.383067
C15	C23	1.383655
C15	C21	1.387088
C16	H28	1.082136
C16	C20	1.387714
C17	H29	1.082178
C17	C21	1.384150
C18	H30	1.082251
C18	C22	1.383841
C19	H31	1.082226
C19	C23	1.387716
C20	H32	1.082219
C21	H33	1.082001
C22	H34	1.082181
C23	H35	1.081644
C24	H36	1.090072
C24	H37	1.089291
C24	H38	1.086427
C25	H39	1.089362
C25	H41	1.086375
C25	H40	1.089660
C26	H44	1.089399
C26	H42	1.086312
C26	H43	1.088986
C27	H47	1.089878
C27	H46	1.089306
C27	H45	1.086248

Solvation input


CPCM Dielectric	-0.03501208Eh
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	-2950.72165898	Eh
Nuclear Repulsion	3345.64420843	Eh
Electronic Energy	-6296.36586741	Eh
One Electron Energy	-10723.31017850	Eh
Two Electron Energy	4426.94431109	Eh
Potential Energy	-5893.28728444	Eh
Kinetic Energy	2942.56562546	Eh
Virial Ratio	2.00277174
Dispersion correction	-0.023463695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.93864	1.40641	-0.53223
y	10.39734	-9.17302	1.22432
z	-0.67217	0.44730	-0.22487
μ [Debye]			3.44111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72165898	Eh
Final Single Point Energy	-2950.74512268
CPCM Dielectric	-0.03501208	Eh
Nuclear Repulsion	3345.64420843	Eh
Dispersion correction	-0.023463695	Eh

Report data

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