Temephos_CONF827_water

Title:	Temephos_CONF827_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391917
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_CONF827_water
S	-0.146721	-3.379754	-0.158855
S	-4.752409	2.210966	-1.106937
S	4.263621	1.598715	-2.093937
P	-5.260663	1.285009	0.488739
P	5.293198	0.892106	-0.640549
O	-4.083845	0.739812	1.453163
O	5.116274	-0.688397	-0.337529
O	-6.098760	-0.061379	0.298854
O	-6.062562	2.217203	1.494271
O	6.877483	0.982798	-0.746879
O	5.028921	1.503750	0.805037
C	-1.279829	-2.103870	0.317315
C	1.401177	-2.519627	-0.205977
C	-3.166516	-0.209025	1.036646
C	3.866536	-1.277261	-0.297627
C	-2.381941	-2.467803	1.085823
C	2.133493	-2.510654	-1.387235
C	-1.133667	-0.781322	-0.091117
C	1.918638	-1.911993	0.935176
C	-3.336837	-1.524245	1.432908
C	3.374011	-1.890678	-1.435615
C	-2.068957	0.171230	0.279906
C	3.147502	-1.276403	0.889081
C	-7.164072	-0.141056	-0.655980
C	-6.537289	1.746909	2.768092
C	7.559131	0.697713	-1.974549
C	4.767238	2.902152	0.980415
H	-2.501436	-3.489061	1.424419
H	1.735532	-2.976363	-2.279022
H	-0.287481	-0.480651	-0.694744
H	1.362816	-1.929062	1.863453
H	-4.189543	-1.808941	2.035196
H	3.947563	-1.883504	-2.352811
H	-1.940996	1.202449	-0.020488
H	3.551763	-0.804916	1.774992
H	-7.528997	-1.164027	-0.628731
H	-6.806306	0.088074	-1.659316
H	-7.976230	0.536653	-0.394528
H	-7.274587	2.469299	3.107108
H	-7.011212	0.769341	2.688388
H	-5.721532	1.701835	3.487789
H	7.430924	-0.345690	-2.262160
H	7.204915	1.342413	-2.778354
H	8.612930	0.892422	-1.796181
H	5.627837	3.502762	0.687379
H	3.894800	3.210823	0.405812
H	4.571321	3.048914	2.038773

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	1.771448
S1	C12	1.771596
S2	P4	1.913609
S3	P5	1.916158
P4	O6	1.616247
P4	O9	1.588434
P4	O8	1.597255
P5	O11	1.591750
P5	O10	1.590437
P5	O7	1.618985
O6	C14	1.383933
O7	C15	1.382099
O8	C24	1.432811
O9	C25	1.438458
O10	C26	1.432861
O11	C27	1.433445
C12	C16	1.392014
C12	C18	1.391874
C13	C19	1.392557
C13	C17	1.389870
C14	C20	1.384137
C14	C22	1.386321
C15	C23	1.387547
C15	C21	1.383430
C16	H28	1.082541
C16	C20	1.386577
C17	C21	1.387658
C17	H29	1.081916
C18	H30	1.082035
C18	C22	1.385562
C19	C23	1.384271
C19	H31	1.082094
C20	H32	1.082086
C21	H33	1.081786
C22	H34	1.081676
C23	H35	1.081927
C24	H37	1.089578
C24	H36	1.086454
C24	H38	1.089609
C25	H41	1.088786
C25	H39	1.086456
C25	H40	1.089309
C26	H42	1.089884
C26	H43	1.089591
C26	H44	1.086379
C27	H45	1.089602
C27	H46	1.089309
C27	H47	1.086298

Solvation input


CPCM Dielectric	-0.03720171Eh
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	-2950.72137516	Eh
Nuclear Repulsion	3296.38127778	Eh
Electronic Energy	-6247.10265294	Eh
One Electron Energy	-10624.73027612	Eh
Two Electron Energy	4377.62762317	Eh
Potential Energy	-5893.26935110	Eh
Kinetic Energy	2942.54797594	Eh
Virial Ratio	2.00277766
Dispersion correction	-0.023476572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.20035	2.89980	-0.30055
y	1.64774	-2.33666	-0.68893
z	5.22232	-3.50589	1.71643
μ [Debye]			4.76279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72137516	Eh
Final Single Point Energy	-2950.74485173
CPCM Dielectric	-0.03720171	Eh
Nuclear Repulsion	3296.38127778	Eh
Dispersion correction	-0.023476572	Eh

Report data

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