Temephos_CONF139_water

Title:	Temephos_CONF139_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392210
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_CONF139_water
S	-0.062149	-4.219646	-0.078757
S	-1.987550	1.930839	1.337995
S	3.046622	1.308249	-2.749217
P	-3.801326	1.506418	0.885088
P	3.898974	1.233033	-1.033647
O	-4.176768	-0.066838	0.814698
O	4.302850	-0.241846	-0.497135
O	-4.343689	1.981192	-0.533385
O	-4.936624	2.048588	1.861290
O	5.355283	1.850317	-0.883570
O	3.100458	1.915882	0.168370
C	-1.356478	-3.023360	0.149330
C	1.301518	-3.082738	-0.175939
C	-3.243209	-1.050737	0.566375
C	3.314809	-1.205774	-0.381319
C	-1.601914	-2.072030	-0.837068
C	1.579194	-2.238097	0.895320
C	-2.095030	-3.006671	1.325358
C	2.070344	-3.013006	-1.330601
C	-2.540626	-1.077323	-0.629934
C	2.580766	-1.288776	0.792895
C	-3.044405	-2.016020	1.537195
C	3.084997	-2.071012	-1.436408
C	-4.116846	3.319377	-0.996094
C	-4.802605	1.915027	3.282557
C	5.638646	3.147933	-1.424012
C	1.682525	2.128923	0.170822
H	-1.044040	-2.090211	-1.764294
H	0.998545	-2.301828	1.806378
H	-1.912139	-3.743601	2.096045
H	1.863954	-3.669858	-2.165078
H	-2.722439	-0.335120	-1.396520
H	2.789548	-0.622618	1.619754
H	-3.606081	-1.983396	2.461778
H	3.675805	-2.002717	-2.339777
H	-3.050271	3.531547	-1.065872
H	-4.592832	4.048606	-0.341044
H	-4.561651	3.383365	-1.985220
H	-3.940588	2.473450	3.646232
H	-5.708793	2.325506	3.719129
H	-4.708241	0.868626	3.574035
H	6.681580	3.353710	-1.200947
H	5.491245	3.161229	-2.503627
H	5.015823	3.913845	-0.961902
H	1.326190	2.447206	-0.808279
H	1.160569	1.219753	0.466794
H	1.487242	2.914058	0.896572

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	1.778087
S1	C12	1.777192
S2	P4	1.917040
S3	P5	1.917118
P4	O9	1.592426
P4	O8	1.591111
P4	O6	1.618964
P5	O11	1.596482
P5	O10	1.588836
P5	O7	1.620564
O6	C14	1.378860
O7	C15	1.385206
O8	C24	1.433979
O9	C25	1.433806
O10	C26	1.433938
O11	C27	1.433850
C12	C16	1.392210
C12	C18	1.388805
C13	C17	1.392163
C13	C19	1.388957
C14	C22	1.383396
C14	C20	1.387618
C15	C21	1.387259
C15	C23	1.383714
C16	H28	1.082267
C16	C20	1.383303
C17	C21	1.383780
C17	H29	1.082239
C18	C22	1.388372
C18	H30	1.081884
C19	C23	1.388549
C19	H31	1.081852
C20	H32	1.082393
C21	H33	1.082152
C22	H34	1.082311
C23	H35	1.081570
C24	H36	1.089710
C24	H37	1.089692
C24	H38	1.086424
C25	H41	1.090330
C25	H39	1.089573
C25	H40	1.086400
C26	H44	1.089989
C26	H43	1.089712
C26	H42	1.086192
C27	H46	1.089324
C27	H47	1.086870
C27	H45	1.089457

Solvation input


CPCM Dielectric	-0.03437503Eh
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	-2950.71837676	Eh
Nuclear Repulsion	3481.47211695	Eh
Electronic Energy	-6432.19049371	Eh
One Electron Energy	-10994.55723998	Eh
Two Electron Energy	4562.36674628	Eh
Potential Energy	-5893.27808383	Eh
Kinetic Energy	2942.55970707	Eh
Virial Ratio	2.00277264
Dispersion correction	-0.026107629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.14510	3.83184	-1.31325
y	13.01242	-11.25079	1.76163
z	4.27894	-3.11152	1.16742
μ [Debye]			6.32436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71837676	Eh
Final Single Point Energy	-2950.74448439
CPCM Dielectric	-0.03437503	Eh
Nuclear Repulsion	3481.47211695	Eh
Dispersion correction	-0.026107629	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License