Temephos_CONF392_water

Title:	Temephos_CONF392_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392103
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_CONF392_water
S	-0.196813	-3.242791	-0.946991
S	-3.721723	2.253656	1.483261
S	4.679905	1.611990	-2.516701
P	-5.197120	1.073758	1.163760
P	5.408219	0.894269	-0.895326
O	-4.908412	-0.506951	1.354096
O	4.346174	0.368401	0.202580
O	-5.837854	1.085367	-0.292978
O	-6.481178	1.238113	2.089158
O	6.355523	-0.377921	-1.023557
O	6.286379	1.867566	0.008794
C	-1.578341	-2.382947	-0.250030
C	1.138468	-2.128988	-0.614405
C	-3.792386	-1.112267	0.807155
C	3.293547	-0.466618	-0.124688
C	-2.715220	-2.201468	-1.027262
C	0.994416	-0.748069	-0.722482
C	-1.563581	-1.937857	1.070053
C	2.375394	-2.668062	-0.277765
C	-3.832478	-1.571701	-0.497004
C	2.069357	0.086002	-0.466885
C	-2.664236	-1.284649	1.595891
C	3.462255	-1.837750	-0.046165
C	-6.036086	2.312737	-1.008436
C	-6.354808	1.419742	3.505805
C	7.328947	-0.468877	-2.073307
C	5.901281	3.232305	0.220098
H	-2.734912	-2.541130	-2.054289
H	0.042930	-0.312466	-0.997660
H	-0.689680	-2.088779	1.690215
H	2.498773	-3.738930	-0.180129
H	-4.719858	-1.442335	-1.101904
H	1.952885	1.159632	-0.531170
H	-2.653946	-0.931574	2.618477
H	4.419214	-2.260938	0.229111
H	-6.425720	2.040428	-1.985206
H	-5.095481	2.848521	-1.131515
H	-6.756712	2.951053	-0.498313
H	-7.360691	1.562610	3.890627
H	-5.912122	0.541570	3.975767
H	-5.752780	2.298445	3.736033
H	7.805264	-1.439738	-1.969841
H	6.855072	-0.401467	-3.052072
H	8.082148	0.312951	-1.978581
H	6.707298	3.699113	0.779328
H	5.771436	3.754749	-0.727455
H	4.979512	3.293714	0.798470

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	1.770352
S1	C12	1.770228
S2	P4	1.915995
S3	P5	1.916878
P4	O9	1.591282
P4	O8	1.591465
P4	O6	1.618092
P5	O7	1.615511
P5	O11	1.592453
P5	O10	1.591319
O6	C14	1.382413
O7	C15	1.382890
O8	C24	1.434438
O9	C25	1.433823
O10	C26	1.434504
O11	C27	1.433688
C12	C16	1.389071
C12	C18	1.393177
C13	C19	1.390652
C13	C17	1.392612
C14	C22	1.387279
C14	C20	1.383300
C15	C23	1.383702
C15	C21	1.386048
C16	H28	1.081916
C16	C20	1.387820
C17	H29	1.082034
C17	C21	1.384378
C18	H30	1.082165
C18	C22	1.383701
C19	H31	1.082365
C19	C23	1.387200
C20	H32	1.081704
C21	H33	1.081841
C22	H34	1.081873
C23	H35	1.081959
C24	H37	1.089473
C24	H38	1.089484
C24	H36	1.086299
C25	H40	1.089964
C25	H41	1.089753
C25	H39	1.086416
C26	H43	1.089533
C26	H42	1.086349
C26	H44	1.089743
C27	H45	1.086421
C27	H47	1.089928
C27	H46	1.089800

Solvation input


CPCM Dielectric	-0.03429800Eh
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	-2950.72179585	Eh
Nuclear Repulsion	3290.45728065	Eh
Electronic Energy	-6241.17907650	Eh
One Electron Energy	-10613.06358621	Eh
Two Electron Energy	4371.88450971	Eh
Potential Energy	-5893.28419402	Eh
Kinetic Energy	2942.56239818	Eh
Virial Ratio	2.00277289
Dispersion correction	-0.023149786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.57437	-0.82323	-0.24885
y	6.72176	-6.22534	0.49642
z	1.82046	-1.10455	0.71591
μ [Debye]			2.30293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72179585	Eh
Final Single Point Energy	-2950.74494563
CPCM Dielectric	-0.034298	Eh
Nuclear Repulsion	3290.45728065	Eh
Dispersion correction	-0.023149786	Eh

Report data

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