Temephos_CONF774_water

Title:	Temephos_CONF774_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391935
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_CONF774_water
S	-0.047168	-3.130717	-0.982009
S	-6.667408	-0.792000	0.158990
S	4.900051	1.663010	-2.113738
P	-5.570822	0.659919	0.752843
P	5.393405	1.118281	-0.343638
O	-4.184217	0.289964	1.496480
O	5.117086	-0.429788	0.034447
O	-6.278486	1.545044	1.865082
O	-5.016012	1.647175	-0.374791
O	6.929465	1.239048	0.054493
O	4.671310	1.847880	0.872697
C	-1.254790	-2.073472	-0.236527
C	1.465669	-2.270124	-0.659994
C	-3.228088	-0.501141	0.887717
C	3.893212	-1.026571	-0.210036
C	-1.234293	-0.692855	-0.418133
C	1.734680	-1.691641	0.577727
C	-2.274889	-2.658420	0.504769
C	2.429061	-2.235026	-1.661976
C	-2.214530	0.098132	0.154975
C	2.940979	-1.049876	0.797658
C	-3.275873	-1.873116	1.057852
C	3.652433	-1.620955	-1.435886
C	-5.635661	2.677526	2.475676
C	-5.851319	2.094377	-1.449734
C	7.966513	0.859745	-0.858716
C	4.490203	3.269544	0.882699
H	-0.450632	-0.225389	-0.999480
H	1.002392	-1.727514	1.373555
H	-2.291696	-3.728867	0.662522
H	2.228415	-2.675679	-2.630015
H	-2.186235	1.172797	0.033182
H	3.147935	-0.594672	1.757285
H	-4.067289	-2.325687	1.639894
H	4.403654	-1.599270	-2.213755
H	-6.417637	3.246837	2.970437
H	-5.149262	3.314263	1.737483
H	-4.906470	2.351966	3.216046
H	-6.325040	1.252371	-1.953974
H	-6.617139	2.779872	-1.087746
H	-5.204766	2.615380	-2.150600
H	7.956809	-0.215574	-1.035334
H	7.865259	1.385522	-1.807922
H	8.907775	1.137838	-0.392833
H	3.882032	3.498746	1.753196
H	5.447577	3.783022	0.967416
H	3.974347	3.606131	-0.016291

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	1.770025
S1	C12	1.769707
S2	P4	1.913957
S3	P5	1.916607
P4	O8	1.587863
P4	O9	1.598139
P4	O6	1.616334
P5	O11	1.591605
P5	O10	1.591406
P5	O7	1.617349
O6	C14	1.382253
O7	C15	1.383398
O8	C24	1.438250
O9	C25	1.432910
O10	C26	1.432931
O11	C27	1.433188
C12	C18	1.390067
C12	C16	1.392661
C13	C19	1.390440
C13	C17	1.392466
C14	C22	1.383309
C14	C20	1.386845
C15	C21	1.386628
C15	C23	1.383465
C16	H28	1.081949
C16	C20	1.383827
C17	C21	1.383976
C17	H29	1.082070
C18	C22	1.387289
C18	H30	1.082139
C19	C23	1.387386
C19	H31	1.082374
C20	H32	1.081915
C21	H33	1.082093
C22	H34	1.081634
C23	H35	1.081611
C24	H37	1.089471
C24	H38	1.088970
C24	H36	1.086458
C25	H41	1.086595
C25	H40	1.089688
C25	H39	1.089791
C26	H42	1.089770
C26	H43	1.089810
C26	H44	1.086442
C27	H47	1.089762
C27	H45	1.086357
C27	H46	1.089680

Solvation input


CPCM Dielectric	-0.03690471Eh
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	-2950.72111911	Eh
Nuclear Repulsion	3286.73124312	Eh
Electronic Energy	-6237.45236224	Eh
One Electron Energy	-10604.98062195	Eh
Two Electron Energy	4367.52825971	Eh
Potential Energy	-5893.28370115	Eh
Kinetic Energy	2942.56258203	Eh
Virial Ratio	2.00277260
Dispersion correction	-0.023377304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.93768	-3.42284	1.51484
y	14.79746	-12.12315	2.67430
z	1.90921	-1.13307	0.77614
μ [Debye]			8.05755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72111911	Eh
Final Single Point Energy	-2950.74449642
CPCM Dielectric	-0.03690471	Eh
Nuclear Repulsion	3286.73124312	Eh
Dispersion correction	-0.023377304	Eh

Report data

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