Temephos_CONF753_water

Title:	Temephos_CONF753_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391938
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_CONF753_water
S	-0.132972	-3.717105	0.310849
S	-3.434313	2.164476	-0.904377
S	6.627264	1.611736	-1.240361
P	-4.749897	1.536950	0.330824
P	4.954602	0.971595	-0.568437
O	-4.783681	-0.076372	0.539301
O	4.581981	-0.469729	-1.192490
O	-6.285746	1.803519	0.011298
O	-4.595962	2.160960	1.782147
O	4.827320	0.813002	1.014402
O	3.637037	1.797244	-0.908098
C	-1.481836	-2.570271	0.351345
C	1.232760	-2.669957	-0.108862
C	-3.663898	-0.873588	0.482516
C	3.451776	-1.174803	-0.804181
C	-1.465063	-1.474265	1.209881
C	1.153481	-1.742762	-1.144770
C	-2.602160	-2.812371	-0.433948
C	2.432161	-2.842532	0.572149
C	-2.550496	-0.618390	1.272865
C	2.259914	-0.984151	-1.486913
C	-3.697811	-1.963521	-0.369041
C	3.549228	-2.097552	0.221754
C	-6.837937	1.480851	-1.271792
C	-5.485521	1.832050	2.863891
C	5.933195	0.369384	1.810295
C	3.524013	3.182628	-0.557129
H	-0.603899	-1.284013	1.837090
H	0.228896	-1.606541	-1.690591
H	-2.623709	-3.657154	-1.109727
H	2.502180	-3.553742	1.384756
H	-2.531313	0.221317	1.955733
H	2.198711	-0.271823	-2.298889
H	-4.569029	-2.147079	-0.984259
H	4.485474	-2.240187	0.746078
H	-6.285377	1.976139	-2.069990
H	-7.862921	1.840402	-1.268875
H	-6.834633	0.404103	-1.439999
H	-5.002784	2.177066	3.773849
H	-6.438415	2.345078	2.745440
H	-5.653077	0.758131	2.938105
H	6.783746	1.041102	1.700475
H	5.595261	0.381028	2.842768
H	6.233931	-0.643420	1.542671
H	2.623056	3.553173	-1.037771
H	3.433904	3.304426	0.521620
H	4.382054	3.750206	-0.918186

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	1.771412
S1	C12	1.770961
S2	P4	1.910568
S3	P5	1.912867
P4	O9	1.587269
P4	O8	1.591222
P4	O6	1.627087
P5	O11	1.591554
P5	O10	1.595848
P5	O7	1.614219
O6	C14	1.375751
O7	C15	1.387543
O8	C24	1.433649
O9	C25	1.438634
O10	C26	1.432900
O11	C27	1.433612
C12	C18	1.389397
C12	C16	1.392334
C13	C19	1.390008
C13	C17	1.392509
C14	C20	1.389043
C14	C22	1.383565
C15	C21	1.386725
C15	C23	1.383295
C16	H28	1.082215
C16	C20	1.383710
C17	C21	1.384466
C17	H29	1.082282
C18	H30	1.082035
C18	C22	1.387519
C19	C23	1.387664
C19	H31	1.082152
C20	H32	1.082490
C21	H33	1.081879
C22	H34	1.082223
C23	H35	1.082505
C24	H38	1.089812
C24	H37	1.086222
C24	H36	1.089841
C25	H39	1.086322
C25	H40	1.088685
C25	H41	1.089442
C26	H43	1.086432
C26	H42	1.089359
C26	H44	1.089879
C27	H46	1.089336
C27	H47	1.090294
C27	H45	1.086298

Solvation input


CPCM Dielectric	-0.04029940Eh
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	-2950.72186610	Eh
Nuclear Repulsion	3337.31445325	Eh
Electronic Energy	-6288.03631935	Eh
One Electron Energy	-10706.00131943	Eh
Two Electron Energy	4417.96500009	Eh
Potential Energy	-5893.27341043	Eh
Kinetic Energy	2942.55154433	Eh
Virial Ratio	2.00277661
Dispersion correction	-0.024142735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.68832	6.92484	-2.76348
y	3.70099	-4.04683	-0.34584
z	9.09253	-6.82122	2.27132
μ [Debye]			9.13467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7218661	Eh
Final Single Point Energy	-2950.74600883
CPCM Dielectric	-0.0402994	Eh
Nuclear Repulsion	3337.31445325	Eh
Dispersion correction	-0.024142735	Eh

Report data

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