Temephos_CONF386_water

Title:	Temephos_CONF386_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392107
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_CONF386_water
S	0.137539	-3.305113	0.595432
S	-4.605384	1.441370	2.529933
S	3.793415	2.317825	-1.135814
P	-5.417036	0.867981	0.891441
P	5.265143	1.102210	-0.967864
O	-4.412506	0.375375	-0.273700
O	4.954575	-0.449424	-1.305423
O	-6.281316	1.936376	0.089189
O	-6.413437	-0.370524	0.958459
O	6.534159	1.351234	-1.895362
O	5.933932	0.961830	0.469158
C	-1.190096	-2.164982	0.328909
C	1.544537	-2.394683	0.025523
C	-3.350478	-0.475339	-0.028962
C	3.811604	-1.076751	-0.845633
C	-1.041051	-0.792447	0.509781
C	1.586413	-1.851625	-1.256962
C	-2.432223	-2.682128	-0.024769
C	2.649551	-2.281357	0.859797
C	-2.118603	0.055693	0.318774
C	2.713722	-1.174475	-1.688094
C	-3.521219	-1.838997	-0.190000
C	3.793380	-1.627295	0.423221
C	-5.839529	3.292383	-0.055369
C	-7.419936	-0.456981	1.975791
C	6.380840	1.677915	-3.283414
C	6.194216	2.116938	1.278865
H	-0.085453	-0.373159	0.795470
H	0.736150	-1.943714	-1.920075
H	-2.558835	-3.745417	-0.183197
H	2.624621	-2.697174	1.858264
H	-1.998918	1.123791	0.441585
H	2.747225	-0.743756	-2.680080
H	-4.483526	-2.243794	-0.474679
H	4.656433	-1.551868	1.071055
H	-4.938565	3.346892	-0.665807
H	-5.649096	3.748415	0.915580
H	-6.642147	3.829374	-0.552723
H	-8.169599	0.323419	1.849374
H	-7.891772	-1.428959	1.864051
H	-6.980369	-0.382284	2.970027
H	5.956205	0.840801	-3.836808
H	5.749374	2.556397	-3.411798
H	7.375377	1.891522	-3.663973
H	6.565914	1.749615	2.230931
H	6.948958	2.753750	0.819023
H	5.283396	2.691119	1.444282

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	1.770119
S1	C12	1.770183
S2	P4	1.916301
S3	P5	1.916223
P4	O9	1.590975
P4	O6	1.615331
P4	O8	1.591244
P5	O11	1.591231
P5	O10	1.591436
P5	O7	1.618013
O6	C14	1.382575
O7	C15	1.382508
O8	C24	1.433467
O9	C25	1.433694
O10	C26	1.434195
O11	C27	1.434450
C12	C16	1.392401
C12	C18	1.391189
C13	C19	1.389213
C13	C17	1.393353
C14	C22	1.383708
C14	C20	1.385796
C15	C23	1.383265
C15	C21	1.387312
C16	H28	1.081937
C16	C20	1.384537
C17	C21	1.383919
C17	H29	1.082195
C18	H30	1.082457
C18	C22	1.387113
C19	C23	1.388071
C19	H31	1.081879
C20	H32	1.081776
C21	H33	1.081979
C22	H34	1.082099
C23	H35	1.081776
C24	H36	1.089652
C24	H38	1.086239
C24	H37	1.089482
C25	H41	1.089635
C25	H40	1.086212
C25	H39	1.089495
C26	H42	1.089642
C26	H44	1.086074
C26	H43	1.089478
C27	H46	1.089321
C27	H45	1.086055
C27	H47	1.089330

Solvation input


CPCM Dielectric	-0.03447448Eh
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	-2950.72194778	Eh
Nuclear Repulsion	3288.38579296	Eh
Electronic Energy	-6239.10774075	Eh
One Electron Energy	-10608.95449505	Eh
Two Electron Energy	4369.84675431	Eh
Potential Energy	-5893.29015524	Eh
Kinetic Energy	2942.56820746	Eh
Virial Ratio	2.00277096
Dispersion correction	-0.023124772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51573	0.78025	0.26452
y	7.20464	-6.57680	0.62784
z	-1.40952	0.67432	-0.73519
μ [Debye]			2.54771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72194778	Eh
Final Single Point Energy	-2950.74507255
CPCM Dielectric	-0.03447448	Eh
Nuclear Repulsion	3288.38579296	Eh
Dispersion correction	-0.023124772	Eh

Report data

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