Temephos_CONF503_water

Title:	Temephos_CONF503_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392061
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_CONF503_water
S	-0.035346	-3.148256	-1.008610
S	-6.499817	-0.429162	-0.684897
S	3.942823	2.309155	-0.067049
P	-5.692615	0.677463	0.649008
P	5.393292	1.063580	-0.194079
O	-4.085687	0.879197	0.517326
O	5.077189	-0.454073	0.270461
O	-5.947530	0.155570	2.126748
O	-6.135313	2.202596	0.743546
O	6.008018	0.806235	-1.639769
O	6.696704	1.364758	0.668772
C	-1.243426	-1.938323	-0.545649
C	1.472852	-2.303461	-0.618745
C	-3.186290	-0.096088	0.162420
C	3.872695	-1.060710	-0.039275
C	-1.202944	-0.645847	-1.062977
C	1.641814	-1.642409	0.595547
C	-2.268618	-2.299889	0.318245
C	2.520497	-2.349753	-1.530746
C	-2.168924	0.277000	-0.705633
C	2.836519	-1.005105	0.880390
C	-3.248118	-1.382597	0.672836
C	3.729442	-1.732268	-1.240125
C	-5.397315	0.807335	3.284614
C	-6.114338	3.054019	-0.410044
C	6.233030	1.889584	-2.551970
C	6.591193	1.766536	2.041168
H	-0.415601	-0.352420	-1.745138
H	0.837892	-1.610247	1.319439
H	-2.305067	-3.297207	0.736108
H	2.398503	-2.855165	-2.479905
H	-2.136922	1.283343	-1.102783
H	2.967201	-0.482999	1.818929
H	-4.023198	-1.677655	1.367708
H	4.544695	-1.771984	-1.950544
H	-4.329764	0.993217	3.172968
H	-5.552020	0.130193	4.119645
H	-5.915372	1.744606	3.481528
H	-6.571242	3.993583	-0.112459
H	-5.092470	3.239616	-0.740232
H	-6.688261	2.619079	-1.228434
H	5.313006	2.444099	-2.734064
H	6.998694	2.566453	-2.174162
H	6.575141	1.444203	-3.481837
H	7.603380	1.954376	2.387969
H	6.001756	2.677862	2.137505
H	6.144721	0.978488	2.647624

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	1.772099
S1	C12	1.771363
S2	P4	1.911935
S3	P5	1.916104
P4	O6	1.624886
P4	O9	1.590896
P4	O8	1.587788
P5	O10	1.591896
P5	O11	1.591887
P5	O7	1.618329
O6	C14	1.373337
O7	C15	1.383745
O8	C24	1.438120
O9	C25	1.433922
O10	C26	1.434011
O11	C27	1.433886
C12	C18	1.388547
C12	C16	1.392753
C13	C19	1.389766
C13	C17	1.392854
C14	C20	1.388432
C14	C22	1.385443
C15	C21	1.386556
C15	C23	1.383312
C16	C20	1.382917
C16	H28	1.082290
C17	C21	1.383695
C17	H29	1.082287
C18	C22	1.388013
C18	H30	1.081934
C19	C23	1.388271
C19	H31	1.082232
C20	H32	1.082349
C21	H33	1.081909
C22	H34	1.081968
C23	H35	1.082086
C24	H36	1.089349
C24	H38	1.088869
C24	H37	1.086155
C25	H40	1.089809
C25	H39	1.086323
C25	H41	1.090102
C26	H43	1.089556
C26	H44	1.086304
C26	H42	1.089536
C27	H45	1.086314
C27	H46	1.089602
C27	H47	1.090021

Solvation input


CPCM Dielectric	-0.03786210Eh
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	-2950.72174435	Eh
Nuclear Repulsion	3290.33781529	Eh
Electronic Energy	-6241.05955964	Eh
One Electron Energy	-10612.17842719	Eh
Two Electron Energy	4371.11886754	Eh
Potential Energy	-5893.27062560	Eh
Kinetic Energy	2942.54888125	Eh
Virial Ratio	2.00277748
Dispersion correction	-0.023736965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.73990	-4.86769	1.87221
y	11.61342	-9.58589	2.02753
z	4.89283	-3.63160	1.26123
μ [Debye]			7.71248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72174435	Eh
Final Single Point Energy	-2950.74548132
CPCM Dielectric	-0.0378621	Eh
Nuclear Repulsion	3290.33781529	Eh
Dispersion correction	-0.023736965	Eh

Report data

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