Temephos_CONF585_water

Title:	Temephos_CONF585_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392012
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_CONF585_water
S	0.127957	-3.193390	1.053239
S	-4.142820	2.374800	1.075175
S	6.541148	-0.440227	0.431975
P	-5.305297	1.152181	0.175011
P	5.552210	0.806759	-0.635355
O	-4.636910	-0.106110	-0.588932
O	4.282174	0.207821	-1.437271
O	-6.114759	1.837247	-1.007736
O	-6.360434	0.364222	1.080356
O	4.872930	2.038594	0.109615
O	6.325786	1.523428	-1.828304
C	-1.323401	-2.297524	0.574527
C	1.376638	-2.156846	0.339408
C	-3.557845	-0.835691	-0.151391
C	3.339448	-0.581504	-0.803066
C	-2.229720	-1.882864	1.539595
C	1.298033	-0.769289	0.426686
C	-1.561240	-2.003871	-0.766172
C	2.455899	-2.747451	-0.307280
C	-3.361226	-1.161509	1.180878
C	2.272689	0.021777	-0.154551
C	-2.666129	-1.257764	-1.128294
C	3.451386	-1.959014	-0.867908
C	-7.026672	1.106546	-1.846808
C	-7.206716	1.077375	1.991639
C	5.549085	2.729616	1.168538
C	7.250821	0.793278	-2.645374
H	-2.056706	-2.105780	2.584115
H	0.468537	-0.295225	0.934714
H	-0.871637	-2.336752	-1.530809
H	2.522423	-3.824577	-0.389418
H	-4.060646	-0.860838	1.948972
H	2.193507	1.099773	-0.108964
H	-2.841327	-1.007445	-2.166504
H	4.287136	-2.417701	-1.379280
H	-7.683039	0.459630	-1.265434
H	-6.480177	0.512378	-2.577943
H	-7.629872	1.846668	-2.365246
H	-6.616462	1.586117	2.753560
H	-7.829635	1.803570	1.468691
H	-7.845157	0.337300	2.466203
H	4.880195	3.520524	1.495858
H	5.751643	2.059048	2.002722
H	6.481977	3.170972	0.818929
H	7.614886	1.488377	-3.396922
H	8.089698	0.429906	-2.052669
H	6.764895	-0.046877	-3.141621

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	1.772902
S1	C12	1.771491
S2	P4	1.912183
S3	P5	1.916290
P4	O9	1.598075
P4	O8	1.588532
P4	O6	1.616678
P5	O7	1.617030
P5	O11	1.592219
P5	O10	1.591797
O6	C14	1.374086
O7	C15	1.383467
O8	C24	1.438593
O9	C25	1.433603
O10	C26	1.433881
O11	C27	1.434020
C12	C16	1.387340
C12	C18	1.392937
C13	C19	1.389901
C13	C17	1.392520
C14	C20	1.385553
C14	C22	1.388396
C15	C23	1.383571
C15	C21	1.386540
C16	H28	1.081965
C16	C20	1.389006
C17	H29	1.082078
C17	C21	1.383321
C18	C22	1.381516
C18	H30	1.082142
C19	C23	1.388139
C19	H31	1.082300
C20	H32	1.081462
C21	H33	1.081861
C22	H34	1.082236
C23	H35	1.081838
C24	H37	1.089151
C24	H38	1.086466
C24	H36	1.089639
C25	H41	1.086521
C25	H39	1.089836
C25	H40	1.090349
C26	H44	1.089637
C26	H43	1.089291
C26	H42	1.086318
C27	H45	1.086522
C27	H46	1.089520
C27	H47	1.090067

Solvation input


CPCM Dielectric	-0.03789589Eh
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	-2950.72048496	Eh
Nuclear Repulsion	3282.14680378	Eh
Electronic Energy	-6232.86728874	Eh
One Electron Energy	-10596.31411819	Eh
Two Electron Energy	4363.44682945	Eh
Potential Energy	-5893.28237286	Eh
Kinetic Energy	2942.56188790	Eh
Virial Ratio	2.00277262
Dispersion correction	-0.023590349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.12768	4.20831	-1.91937
y	4.31629	-4.11697	0.19932
z	-2.93043	1.88030	-1.05013
μ [Debye]			5.58414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72048496	Eh
Final Single Point Energy	-2950.7440753
CPCM Dielectric	-0.03789589	Eh
Nuclear Repulsion	3282.14680378	Eh
Dispersion correction	-0.023590349	Eh

Report data

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