Temephos_CONF272_water

Title:	Temephos_CONF272_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392135
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_CONF272_water
S	-0.030033	-3.613193	0.256672
S	-3.331327	2.210653	1.668655
S	4.381706	0.602933	-3.171513
P	-4.918921	1.199672	1.317014
P	4.876710	1.029499	-1.369456
O	-4.750162	-0.050762	0.305510
O	4.740076	-0.161333	-0.283899
O	-6.139335	1.959710	0.631033
O	-5.631105	0.486816	2.550069
O	6.383290	1.470604	-1.113694
O	4.067375	2.189501	-0.638252
C	-1.397572	-2.490670	0.290162
C	1.349885	-2.522218	0.066562
C	-3.624739	-0.853459	0.326716
C	3.596299	-0.934618	-0.193693
C	-2.398945	-2.694375	1.232260
C	1.482267	-1.369015	0.836369
C	-1.522564	-1.460812	-0.639810
C	2.353237	-2.874085	-0.828582
C	-3.522921	-1.880168	1.247934
C	2.597921	-0.562486	0.694024
C	-2.627059	-0.627893	-0.609738
C	3.487295	-2.084292	-0.954943
C	-5.912915	2.930560	-0.399338
C	-5.702864	1.130045	3.831360
C	7.472188	0.860613	-1.818684
C	3.651434	3.362041	-1.352094
H	-2.307266	-3.484330	1.966225
H	0.714573	-1.090212	1.546167
H	-0.755394	-1.295538	-1.384997
H	2.254609	-3.762003	-1.439369
H	-4.304450	-2.048537	1.977010
H	2.701358	0.334415	1.290368
H	-2.721672	0.179808	-1.323584
H	4.272162	-2.363505	-1.644622
H	-6.887967	3.326295	-0.670551
H	-5.453388	2.474418	-1.276577
H	-5.282041	3.742598	-0.038302
H	-6.255864	0.457713	4.481116
H	-4.706327	1.290878	4.240449
H	-6.229626	2.081814	3.768422
H	8.381259	1.303921	-1.421627
H	7.499281	-0.216561	-1.655395
H	7.406279	1.065912	-2.886310
H	4.509621	3.926949	-1.715272
H	3.006197	3.099547	-2.189930
H	3.094530	3.971797	-0.645883

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	1.769334
S1	C12	1.769560
S2	P4	1.914729
S3	P5	1.916872
P4	O9	1.592418
P4	O8	1.592997
P4	O6	1.617160
P5	O11	1.592258
P5	O10	1.590525
P5	O7	1.617153
O6	C14	1.382515
O7	C15	1.383594
O8	C24	1.433695
O9	C25	1.435479
O10	C26	1.433457
O11	C27	1.434374
C12	C18	1.393226
C12	C16	1.389889
C13	C17	1.392841
C13	C19	1.389895
C14	C20	1.383163
C14	C22	1.386792
C15	C21	1.386825
C15	C23	1.383161
C16	C20	1.387984
C16	H28	1.082192
C17	C21	1.383992
C17	H29	1.082081
C18	H30	1.082206
C18	C22	1.383679
C19	C23	1.387742
C19	H31	1.082214
C20	H32	1.081983
C21	H33	1.082015
C22	H34	1.082085
C23	H35	1.081496
C24	H38	1.089842
C24	H37	1.090311
C24	H36	1.086687
C25	H39	1.086288
C25	H41	1.089635
C25	H40	1.089177
C26	H42	1.086548
C26	H44	1.089182
C26	H43	1.089817
C27	H47	1.086590
C27	H45	1.089727
C27	H46	1.089588

Solvation input


CPCM Dielectric	-0.03446063Eh
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	-2950.72170643	Eh
Nuclear Repulsion	3321.64984691	Eh
Electronic Energy	-6272.37155334	Eh
One Electron Energy	-10675.35551214	Eh
Two Electron Energy	4402.98395879	Eh
Potential Energy	-5893.28696454	Eh
Kinetic Energy	2942.56525811	Eh
Virial Ratio	2.00277188
Dispersion correction	-0.023292405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.02509	0.71588	-0.30921
y	10.09817	-8.84173	1.25645
z	0.89828	-0.53346	0.36481
μ [Debye]			3.41714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72170643	Eh
Final Single Point Energy	-2950.74499883
CPCM Dielectric	-0.03446063	Eh
Nuclear Repulsion	3321.64984691	Eh
Dispersion correction	-0.023292405	Eh

Report data

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