Temephos_CONF515_water

Title:	Temephos_CONF515_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392053
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_CONF515_water
S	0.108080	-3.536687	0.202140
S	-3.662911	2.144371	0.884226
S	6.002178	2.671930	-1.589168
P	-5.179480	1.000862	0.642888
P	5.268694	1.030035	-0.935224
O	-4.951094	-0.568287	0.968590
O	3.783223	0.779792	-1.513108
O	-5.811367	0.905405	-0.815606
O	-6.468730	1.299165	1.528593
O	5.990770	-0.331301	-1.337273
O	5.155762	0.867276	0.648424
C	-1.401762	-2.631217	0.415471
C	1.209523	-2.233695	-0.279674
C	-3.759933	-1.230017	0.761451
C	2.968409	-0.249990	-1.066727
C	-1.989182	-2.556241	1.672160
C	2.142475	-2.483210	-1.279808
C	-2.014516	-2.015055	-0.672116
C	1.176360	-0.985929	0.336877
C	-3.172808	-1.854044	1.848588
C	3.032984	-1.493560	-1.670325
C	-3.190295	-1.304832	-0.502349
C	2.050609	0.010111	-0.061335
C	-6.024324	2.088198	-1.599099
C	-6.343280	1.637305	2.916327
C	7.401966	-0.489114	-1.142493
C	4.761357	1.969695	1.474652
H	-1.517000	-3.029195	2.522974
H	2.172006	-3.445855	-1.773453
H	-1.571936	-2.081781	-1.657315
H	0.464279	-0.780308	1.125301
H	-3.629831	-1.785675	2.827217
H	3.742207	-1.685196	-2.464282
H	-3.665256	-0.835352	-1.354083
H	2.011367	0.986359	0.404731
H	-5.081018	2.594060	-1.803802
H	-6.706306	2.776312	-1.100050
H	-6.467964	1.761774	-2.535308
H	-5.768090	2.553999	3.043428
H	-7.352223	1.790273	3.289916
H	-5.871769	0.830981	3.478310
H	7.660382	-0.458068	-0.085140
H	7.663208	-1.461489	-1.547425
H	7.956506	0.282948	-1.674571
H	3.829375	2.418786	1.132873
H	4.615985	1.568522	2.474058
H	5.541466	2.729258	1.498589

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	1.772882
S1	C12	1.773417
S2	P4	1.914638
S3	P5	1.913494
P4	O9	1.592364
P4	O8	1.592356
P4	O6	1.618787
P5	O7	1.613442
P5	O11	1.595990
P5	O10	1.592568
O6	C14	1.378281
O7	C15	1.386949
O8	C24	1.434647
O9	C25	1.433835
O10	C26	1.433289
O11	C27	1.433016
C12	C18	1.392109
C12	C16	1.389227
C13	C17	1.390297
C13	C19	1.392176
C14	C20	1.384194
C14	C22	1.388263
C15	C23	1.385937
C15	C21	1.383823
C16	C20	1.387508
C16	H28	1.081908
C17	C21	1.387414
C17	H29	1.082240
C18	H30	1.082103
C18	C22	1.384086
C19	H31	1.082105
C19	C23	1.383828
C20	H32	1.082247
C21	H33	1.081707
C22	H34	1.082336
C23	H35	1.082505
C24	H36	1.089782
C24	H37	1.089794
C24	H38	1.086212
C25	H41	1.090094
C25	H39	1.089645
C25	H40	1.086708
C26	H42	1.088916
C26	H43	1.085233
C26	H44	1.089358
C27	H47	1.089073
C27	H45	1.089535
C27	H46	1.086685

Solvation input


CPCM Dielectric	-0.03805239Eh
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	-2950.72138765	Eh
Nuclear Repulsion	3306.94132908	Eh
Electronic Energy	-6257.66271673	Eh
One Electron Energy	-10645.35122162	Eh
Two Electron Energy	4387.68850489	Eh
Potential Energy	-5893.27885270	Eh
Kinetic Energy	2942.55746505	Eh
Virial Ratio	2.00277443
Dispersion correction	-0.023836284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.20276	1.02063	-1.18213
y	2.99696	-3.40000	-0.40304
z	6.21436	-4.74063	1.47373
μ [Debye]			4.91018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72138765	Eh
Final Single Point Energy	-2950.74522393
CPCM Dielectric	-0.03805239	Eh
Nuclear Repulsion	3306.94132908	Eh
Dispersion correction	-0.023836284	Eh

Report data

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