Temephos_CONF742_water

Title:	Temephos_CONF742_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391942
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_CONF742_water
S	0.029289	-2.669012	0.236089
S	-5.646773	0.987057	-1.909436
S	6.029298	0.953154	1.955442
P	-6.034522	0.657688	-0.061289
P	6.032933	0.783155	0.049325
O	-4.785889	0.695097	0.964979
O	4.619254	0.931290	-0.721026
O	-6.669329	-0.753963	0.306804
O	-7.023270	1.674784	0.659434
O	6.869672	1.930650	-0.660717
O	6.519105	-0.619523	-0.539883
C	-1.366021	-1.600667	0.444340
C	1.369104	-1.547401	-0.039943
C	-3.656777	-0.080690	0.762290
C	3.555659	0.085613	-0.470456
C	-2.374662	-2.024641	1.304127
C	2.222946	-1.791308	-1.109353
C	-1.514701	-0.406430	-0.255121
C	1.621124	-0.479464	0.817766
C	-3.531090	-1.273911	1.451936
C	3.331653	-0.983903	-1.318571
C	-2.654007	0.363363	-0.085210
C	2.707719	0.348794	0.595628
C	-7.701704	-1.337027	-0.499399
C	-6.884937	3.091860	0.495101
C	7.025239	2.011314	-2.087616
C	7.603442	-1.342520	0.056625
H	-2.265393	-2.942976	1.866703
H	2.026679	-2.609789	-1.789193
H	-0.743959	-0.063095	-0.932344
H	0.968335	-0.284699	1.658558
H	-4.313074	-1.606565	2.121767
H	3.994563	-1.171188	-2.152816
H	-2.759229	1.300744	-0.614228
H	2.894406	1.190864	1.248176
H	-7.383169	-1.428461	-1.537292
H	-8.615715	-0.746254	-0.448696
H	-7.890500	-2.326275	-0.092194
H	-5.954285	3.446933	0.937107
H	-6.917389	3.369371	-0.558125
H	-7.723950	3.547702	1.013176
H	7.332412	1.057080	-2.513517
H	6.102035	2.344542	-2.558997
H	7.804371	2.746368	-2.269445
H	8.531668	-0.773858	0.006869
H	7.381989	-1.588427	1.094510
H	7.714660	-2.259086	-0.515928

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	1.768985
S1	C12	1.769638
S2	P4	1.916893
S3	P5	1.913686
P4	O6	1.616697
P4	O9	1.591084
P4	O8	1.590984
P5	O10	1.587777
P5	O7	1.616748
P5	O11	1.597196
O6	C14	1.384855
O7	C15	1.381734
O8	C24	1.433780
O9	C25	1.433264
O10	C26	1.437619
O11	C27	1.433295
C12	C16	1.391526
C12	C18	1.391960
C13	C19	1.392720
C13	C17	1.390027
C14	C22	1.385997
C14	C20	1.383902
C15	C23	1.387372
C15	C21	1.383236
C16	H28	1.082484
C16	C20	1.386639
C17	C21	1.387410
C17	H29	1.081949
C18	C22	1.385449
C18	H30	1.081921
C19	H31	1.082127
C19	C23	1.384213
C20	H32	1.082050
C21	H33	1.081892
C22	H34	1.081487
C23	H35	1.081551
C24	H36	1.089517
C24	H37	1.089495
C24	H38	1.086311
C25	H39	1.089752
C25	H41	1.086341
C25	H40	1.089656
C26	H44	1.086468
C26	H42	1.089178
C26	H43	1.088828
C27	H47	1.086407
C27	H46	1.089365
C27	H45	1.089704

Solvation input


CPCM Dielectric	-0.03660736Eh
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	-2950.72066747	Eh
Nuclear Repulsion	3242.64132361	Eh
Electronic Energy	-6193.36199107	Eh
One Electron Energy	-10517.11059308	Eh
Two Electron Energy	4323.74860200	Eh
Potential Energy	-5893.27710259	Eh
Kinetic Energy	2942.55643512	Eh
Virial Ratio	2.00277454
Dispersion correction	-0.023109259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05201	0.05347	0.10548
y	-0.09975	-0.23476	-0.33451
z	-5.78708	4.46912	-1.31796
μ [Debye]			3.46659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72066747	Eh
Final Single Point Energy	-2950.74377673
CPCM Dielectric	-0.03660736	Eh
Nuclear Repulsion	3242.64132361	Eh
Dispersion correction	-0.023109259	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License