Temephos_CONF79_water

Title:	Temephos_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391927
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_CONF79_water
S	-0.041645	-2.554048	-0.443342
S	-6.681072	-0.778741	-0.718757
S	6.768457	-1.137484	0.188980
P	-6.212027	0.634934	0.485173
P	6.199084	0.634935	-0.257179
O	-4.645294	1.017071	0.574308
O	4.662329	0.999994	0.098444
O	-6.541909	0.430570	2.029138
O	-6.849865	2.069330	0.216215
O	6.952177	1.847447	0.447011
O	6.242492	1.075201	-1.786852
C	-1.404761	-1.465959	-0.127298
C	1.342469	-1.456835	-0.293906
C	-3.602793	0.148745	0.336891
C	3.591745	0.147322	-0.061148
C	-2.355575	-1.832848	0.817326
C	1.545355	-0.698509	0.856118
C	-1.567189	-0.284292	-0.845398
C	2.274640	-1.402575	-1.321999
C	-3.464036	-1.030066	1.049073
C	2.665234	0.105898	0.971745
C	-2.663291	0.527044	-0.610480
C	3.405858	-0.605784	-1.209167
C	-7.847775	0.004219	2.441436
C	-6.881284	2.617583	-1.107953
C	7.374350	1.764497	1.814854
C	7.387203	0.794903	-2.605211
H	-2.234404	-2.743098	1.389423
H	0.832546	-0.735282	1.669807
H	-0.840668	0.006805	-1.592913
H	2.122498	-1.975227	-2.227299
H	-4.187536	-1.316383	1.801273
H	2.822863	0.695086	1.865652
H	-2.791480	1.447229	-1.165494
H	4.105431	-0.565058	-2.033112
H	-8.608867	0.726811	2.148120
H	-7.822190	-0.066744	3.525004
H	-8.089805	-0.971444	2.021010
H	-7.515447	2.019582	-1.761369
H	-7.296928	3.617282	-1.018943
H	-5.880077	2.684570	-1.533820
H	6.533271	1.568929	2.479145
H	8.128115	0.988876	1.941018
H	7.806177	2.730413	2.060570
H	8.283776	1.265746	-2.204081
H	7.545677	-0.278825	-2.696442
H	7.172577	1.211775	-3.585132

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	1.772563
S1	C12	1.772542
S2	P4	1.915183
S3	P5	1.914344
P4	O8	1.591985
P4	O6	1.615124
P4	O9	1.592692
P5	O10	1.591609
P5	O11	1.592362
P5	O7	1.619059
O6	C14	1.377376
O7	C15	1.377922
O8	C24	1.434242
O9	C25	1.433523
O10	C26	1.433913
O11	C27	1.434797
C12	C18	1.392260
C12	C16	1.389593
C13	C17	1.392399
C13	C19	1.388835
C14	C22	1.386826
C14	C20	1.384215
C15	C21	1.388167
C15	C23	1.385522
C16	C20	1.388111
C16	H28	1.081911
C17	C21	1.383680
C17	H29	1.082376
C18	H30	1.082289
C18	C22	1.383796
C19	C23	1.388258
C19	H31	1.081964
C20	H32	1.082236
C21	H33	1.082155
C22	H34	1.082226
C23	H35	1.081641
C24	H37	1.086191
C24	H38	1.089612
C24	H36	1.089695
C25	H41	1.090076
C25	H40	1.086315
C25	H39	1.089367
C26	H44	1.086207
C26	H43	1.088883
C26	H42	1.089469
C27	H47	1.086320
C27	H45	1.089239
C27	H46	1.089187

Solvation input


CPCM Dielectric	-0.03693805Eh
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	-2950.72134692	Eh
Nuclear Repulsion	3220.21558416	Eh
Electronic Energy	-6170.93693109	Eh
One Electron Energy	-10472.26543997	Eh
Two Electron Energy	4301.32850888	Eh
Potential Energy	-5893.27125021	Eh
Kinetic Energy	2942.54990329	Eh
Virial Ratio	2.00277699
Dispersion correction	-0.022937022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23813	-0.10410	0.13403
y	9.01839	-6.81781	2.20058
z	0.73717	-0.46074	0.27643
μ [Debye]			5.64766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72134692	Eh
Final Single Point Energy	-2950.74428395
CPCM Dielectric	-0.03693805	Eh
Nuclear Repulsion	3220.21558416	Eh
Dispersion correction	-0.022937022	Eh

Report data

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