Temephos_CONF786_water

Title:	Temephos_CONF786_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391929
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_CONF786_water
S	-0.035247	-2.914939	-1.152939
S	-6.316773	-0.100386	-1.247943
S	4.342903	2.209013	0.834512
P	-5.799925	0.696286	0.411189
P	5.578833	0.884444	0.211062
O	-4.199913	0.887604	0.627934
O	5.181693	-0.659522	0.490886
O	-6.313563	-0.115475	1.675359
O	-6.289942	2.175525	0.729959
O	5.937581	0.947949	-1.342273
O	7.008435	0.795806	0.899596
C	-1.244864	-1.755573	-0.581387
C	1.488421	-2.165190	-0.652275
C	-3.252366	-0.022755	0.220317
C	3.944532	-1.141338	0.097530
C	-1.173015	-0.403433	-0.907422
C	1.668185	-1.650189	0.629355
C	-2.329602	-2.228795	0.146808
C	2.550183	-2.169638	-1.549574
C	-2.171703	0.464253	-0.501659
C	2.892540	-1.121757	1.001066
C	-3.340968	-1.366531	0.545564
C	3.787167	-1.665304	-1.173409
C	-6.002595	0.267474	3.025835
C	-6.102267	3.239342	-0.213078
C	5.117555	1.583697	-2.328783
C	7.807282	1.977723	1.042753
H	-0.340246	-0.020602	-1.482987
H	0.853985	-1.654508	1.342405
H	-2.392463	-3.274706	0.416944
H	2.419892	-2.560438	-2.550295
H	-2.117894	1.515254	-0.754498
H	3.034093	-0.720293	1.995544
H	-4.169770	-1.752194	1.125047
H	4.614999	-1.680168	-1.870346
H	-4.932825	0.420279	3.163540
H	-6.326517	-0.553800	3.658732
H	-6.542580	1.170664	3.305870
H	-5.044378	3.470124	-0.336720
H	-6.535913	2.985263	-1.180142
H	-6.613585	4.108006	0.192051
H	5.760226	1.795360	-3.179342
H	4.310113	0.922086	-2.640031
H	4.696904	2.516590	-1.954662
H	8.686758	1.689969	1.611838
H	8.117266	2.361325	0.070868
H	7.266655	2.753454	1.585044

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	1.770410
S1	C12	1.770304
S2	P4	1.911684
S3	P5	1.915906
P4	O6	1.625921
P4	O9	1.590559
P4	O8	1.587736
P5	O11	1.589244
P5	O10	1.595488
P5	O7	1.618596
O6	C14	1.375773
O7	C15	1.384718
O8	C24	1.437754
O9	C25	1.433962
O10	C26	1.431719
O11	C27	1.433729
C12	C16	1.392747
C12	C18	1.389555
C13	C19	1.390145
C13	C17	1.392881
C14	C22	1.385413
C14	C20	1.387897
C15	C21	1.386884
C15	C23	1.383687
C16	H28	1.082284
C16	C20	1.383799
C17	C21	1.384361
C17	H29	1.082303
C18	C22	1.387576
C18	H30	1.082060
C19	C23	1.387798
C19	H31	1.082194
C20	H32	1.082324
C21	H33	1.081756
C22	H34	1.082335
C23	H35	1.082242
C24	H38	1.088924
C24	H36	1.089367
C24	H37	1.086267
C25	H41	1.086348
C25	H39	1.089806
C25	H40	1.089871
C26	H42	1.086866
C26	H44	1.089589
C26	H43	1.089297
C27	H46	1.089863
C27	H47	1.090007
C27	H45	1.086342

Solvation input


CPCM Dielectric	-0.03915907Eh
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	-2950.72072341	Eh
Nuclear Repulsion	3283.71647698	Eh
Electronic Energy	-6234.43720039	Eh
One Electron Energy	-10598.63437618	Eh
Two Electron Energy	4364.19717580	Eh
Potential Energy	-5893.26637182	Eh
Kinetic Energy	2942.54564841	Eh
Virial Ratio	2.00277823
Dispersion correction	-0.024071759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.78449	-3.42543	1.35907
y	11.21056	-9.30444	1.90611
z	1.66143	-1.15536	0.50606
μ [Debye]			6.08781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72072341	Eh
Final Single Point Energy	-2950.74479517
CPCM Dielectric	-0.03915907	Eh
Nuclear Repulsion	3283.71647698	Eh
Dispersion correction	-0.024071759	Eh

Report data

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