Temephos_CONF137_water

Title:	Temephos_CONF137_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392212
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_CONF137_water
S	0.014309	-4.195624	0.239107
S	-2.000502	1.991383	1.484984
S	3.009241	1.058058	-3.060724
P	-3.796966	1.536813	0.993448
P	3.866680	1.153721	-1.348518
O	-4.144500	-0.042769	0.925705
O	4.330081	-0.260424	-0.704304
O	-4.312753	1.994467	-0.440660
O	-4.967164	2.068875	1.932769
O	5.299282	1.835952	-1.254987
O	3.045987	1.892361	-0.196653
C	-1.271199	-2.980742	0.409437
C	1.374518	-3.079818	-0.005624
C	-3.188488	-1.016919	0.728324
C	3.362831	-1.220998	-0.459204
C	-2.055053	-2.954321	1.555447
C	1.674880	-2.129220	0.966302
C	-1.485084	-2.042175	-0.597085
C	2.111629	-3.125405	-1.181706
C	-3.018793	-1.968048	1.717848
C	2.664652	-1.189784	0.739319
C	-2.437608	-1.051763	-0.438102
C	3.114351	-2.192875	-1.412138
C	-4.097319	3.335618	-0.901007
C	-4.872338	1.963182	3.359083
C	5.497474	3.146686	-1.803015
C	1.626031	2.088784	-0.201436
H	-1.896824	-3.678244	2.343731
H	1.119951	-2.103256	1.895085
H	-0.893850	-2.066406	-1.503334
H	1.886700	-3.863790	-1.939690
H	-3.614136	-1.927774	2.620707
H	2.890228	-0.441972	1.488181
H	-2.591822	-0.319053	-1.219777
H	3.678823	-2.213309	-2.334545
H	-4.635905	4.053754	-0.283295
H	-4.479973	3.379075	-1.916719
H	-3.035565	3.580857	-0.904906
H	-4.799992	0.921666	3.672697
H	-4.012849	2.517548	3.734925
H	-5.783894	2.394571	3.762947
H	4.895464	3.887477	-1.276910
H	6.549595	3.381932	-1.670846
H	5.254719	3.168211	-2.865379
H	1.429517	2.984515	0.382229
H	1.245244	2.228298	-1.212817
H	1.127178	1.236400	0.257918

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	1.776256
S1	C12	1.776930
S2	P4	1.917166
S3	P5	1.917290
P4	O9	1.592098
P4	O8	1.591273
P4	O6	1.618780
P5	O10	1.589508
P5	O11	1.595594
P5	O7	1.621591
O6	C14	1.379089
O7	C15	1.385045
O8	C24	1.434231
O9	C25	1.433365
O10	C26	1.434447
O11	C27	1.433485
C12	C18	1.392746
C12	C16	1.388692
C13	C17	1.392298
C13	C19	1.388733
C14	C20	1.382968
C14	C22	1.387654
C15	C21	1.387402
C15	C23	1.383608
C16	C20	1.388490
C16	H28	1.081893
C17	C21	1.383369
C17	H29	1.082247
C18	H30	1.082327
C18	C22	1.383291
C19	C23	1.388583
C19	H31	1.081825
C20	H32	1.082224
C21	H33	1.082082
C22	H34	1.082433
C23	H35	1.081610
C24	H38	1.089715
C24	H36	1.089662
C24	H37	1.086270
C25	H39	1.090112
C25	H40	1.089633
C25	H41	1.086341
C26	H44	1.089959
C26	H43	1.086171
C26	H42	1.089942
C27	H45	1.087022
C27	H46	1.089658
C27	H47	1.089229

Solvation input


CPCM Dielectric	-0.03421700Eh
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	-2950.71821414	Eh
Nuclear Repulsion	3477.00570264	Eh
Electronic Energy	-6427.72391678	Eh
One Electron Energy	-10985.48482573	Eh
Two Electron Energy	4557.76090895	Eh
Potential Energy	-5893.27662155	Eh
Kinetic Energy	2942.55840742	Eh
Virial Ratio	2.00277303
Dispersion correction	-0.026130272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.61131	4.25825	-1.35306
y	13.42043	-11.55095	1.86949
z	3.81643	-2.69329	1.12314
μ [Debye]			6.52366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71821414	Eh
Final Single Point Energy	-2950.74434441
CPCM Dielectric	-0.034217	Eh
Nuclear Repulsion	3477.00570264	Eh
Dispersion correction	-0.026130272	Eh

Report data

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