Temephos_CONF252_water

Title:	Temephos_CONF252_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392142
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_CONF252_water
S	-0.036400	-2.518637	-0.538877
S	-6.744887	-0.997135	-0.487499
S	6.646230	-1.195842	0.226758
P	-6.126702	0.722105	0.087660
P	6.175219	0.640305	-0.042096
O	-4.750995	0.739378	0.940134
O	4.629580	1.030618	0.228364
O	-7.076150	1.555145	1.056820
O	-5.789974	1.795946	-1.037848
O	6.914056	1.722832	0.861534
O	6.369946	1.256060	-1.496896
C	-1.411591	-1.500832	-0.080746
C	1.333825	-1.419370	-0.316621
C	-3.654736	-0.020481	0.571754
C	3.561337	0.186713	0.019982
C	-1.566881	-0.210362	-0.580488
C	1.570467	-0.801676	0.908606
C	-2.389155	-2.041018	0.747678
C	2.220764	-1.223964	-1.367968
C	-2.685961	0.535803	-0.249619
C	2.681381	0.005631	1.076913
C	-3.521540	-1.305475	1.067069
C	3.343908	-0.425196	-1.202611
C	-7.791097	0.911646	2.121723
C	-6.645000	1.964794	-2.178585
C	7.127905	1.490477	2.260516
C	7.604789	1.080207	-2.206869
H	-0.817218	0.220950	-1.231087
H	0.893123	-0.950995	1.739342
H	-2.272294	-3.037874	1.152568
H	2.039709	-1.688281	-2.328364
H	-2.799969	1.542336	-0.630357
H	2.868263	0.486529	2.028333
H	-4.278402	-1.725709	1.715552
H	4.015781	-0.269849	-2.036386
H	-7.106083	0.466881	2.843298
H	-8.460765	0.144839	1.733893
H	-8.375072	1.685354	2.612033
H	-6.183395	2.728766	-2.797581
H	-6.724712	1.038619	-2.746447
H	-7.638342	2.296757	-1.878519
H	7.752621	0.612039	2.418346
H	7.637687	2.369315	2.645227
H	6.182334	1.365437	2.788368
H	7.833519	0.022718	-2.335904
H	7.468586	1.541050	-3.181095
H	8.427256	1.571877	-1.688259

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	1.770678
S1	C12	1.771147
S2	P4	1.915397
S3	P5	1.914568
P4	O8	1.592067
P4	O6	1.618512
P4	O9	1.591631
P5	O7	1.616939
P5	O11	1.591702
P5	O10	1.591946
O6	C14	1.383789
O7	C15	1.377222
O8	C24	1.435012
O9	C25	1.435570
O10	C26	1.434180
O11	C27	1.435208
C12	C18	1.390582
C12	C16	1.392541
C13	C17	1.392382
C13	C19	1.389307
C14	C20	1.386590
C14	C22	1.383578
C15	C21	1.387161
C15	C23	1.384356
C16	C20	1.385127
C16	H28	1.082268
C17	C21	1.383547
C17	H29	1.082226
C18	C22	1.387563
C18	H30	1.082273
C19	C23	1.388101
C19	H31	1.082004
C20	H32	1.082159
C21	H33	1.082307
C22	H34	1.081650
C23	H35	1.082001
C24	H38	1.086303
C24	H36	1.089831
C24	H37	1.089431
C25	H39	1.086227
C25	H41	1.089480
C25	H40	1.089322
C26	H43	1.086387
C26	H42	1.089419
C26	H44	1.090123
C27	H46	1.086298
C27	H47	1.089563
C27	H45	1.089610

Solvation input


CPCM Dielectric	-0.03605283Eh
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	-2950.72177563	Eh
Nuclear Repulsion	3228.24246659	Eh
Electronic Energy	-6178.96424222	Eh
One Electron Energy	-10488.43003600	Eh
Two Electron Energy	4309.46579378	Eh
Potential Energy	-5893.27504677	Eh
Kinetic Energy	2942.55327114	Eh
Virial Ratio	2.00277599
Dispersion correction	-0.022920957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.40913	-0.23656	0.17257
y	8.89064	-6.77941	2.11123
z	1.03445	-0.60269	0.43176
μ [Debye]			5.49492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72177563	Eh
Final Single Point Energy	-2950.74469658
CPCM Dielectric	-0.03605283	Eh
Nuclear Repulsion	3228.24246659	Eh
Dispersion correction	-0.022920957	Eh

Report data

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