Temephos_CONF106_water

Title:	Temephos_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392238
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_CONF106_water
S	-0.015259	-3.776427	0.152338
S	-3.648726	1.868949	-1.273863
S	4.768785	0.969214	1.860636
P	-4.867420	1.255206	0.069383
P	4.871864	1.122650	-0.046717
O	-4.809159	-0.324756	0.412254
O	4.596189	-0.224441	-0.900068
O	-6.422554	1.440633	-0.215238
O	-4.736197	1.868258	1.532604
O	3.854750	2.124378	-0.748104
O	6.267021	1.570334	-0.667326
C	-1.406037	-2.681852	0.203752
C	1.325907	-2.659806	-0.146280
C	-3.654657	-1.075765	0.341677
C	3.501946	-1.027972	-0.632889
C	-1.419079	-1.566691	1.037615
C	2.509436	-2.845965	0.558984
C	-2.529737	-2.987016	-0.554790
C	1.243563	-1.656132	-1.107926
C	-2.537745	-0.754673	1.101129
C	3.606826	-2.034544	0.310490
C	-3.659714	-2.184851	-0.484733
C	2.327172	-0.826747	-1.341270
C	-6.959975	1.234020	-1.528023
C	-4.622968	3.284486	1.725090
C	3.550961	3.405471	-0.182343
C	7.495203	0.976228	-0.227410
H	-0.555654	-1.324236	1.643247
H	2.580559	-3.618383	1.313733
H	-2.528284	-3.844763	-1.214472
H	0.333349	-1.511232	-1.674948
H	-2.541364	0.102746	1.761346
H	4.529211	-2.181242	0.855837
H	-4.534356	-2.420152	-1.077015
H	2.263572	-0.044853	-2.086607
H	-6.796188	0.210701	-1.865105
H	-6.518618	1.928052	-2.242269
H	-8.027815	1.420440	-1.457332
H	-4.521374	3.443623	2.794628
H	-3.743154	3.677839	1.217326
H	-5.512884	3.802203	1.368528
H	2.776386	3.842257	-0.806254
H	3.179801	3.304788	0.836839
H	4.426605	4.053274	-0.190486
H	7.518737	-0.089434	-0.453737
H	8.292868	1.474085	-0.771555
H	7.640238	1.125152	0.842143

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	1.770520
S1	C12	1.770593
S2	P4	1.914734
S3	P5	1.916289
P4	O9	1.591876
P4	O8	1.591802
P4	O6	1.617787
P5	O11	1.591238
P5	O10	1.590573
P5	O7	1.618289
O6	C14	1.379083
O7	C15	1.383624
O8	C24	1.433497
O9	C25	1.433727
O10	C26	1.433029
O11	C27	1.433499
C12	C18	1.389681
C12	C16	1.392509
C13	C17	1.390249
C13	C19	1.392446
C14	C20	1.388294
C14	C22	1.383131
C15	C23	1.386502
C15	C21	1.383528
C16	C20	1.383771
C16	H28	1.082163
C17	H29	1.082282
C17	C21	1.387234
C18	H30	1.082087
C18	C22	1.387525
C19	C23	1.384391
C19	H31	1.082127
C20	H32	1.082158
C21	H33	1.081535
C22	H34	1.082203
C23	H35	1.082095
C24	H36	1.089785
C24	H37	1.089323
C24	H38	1.086293
C25	H40	1.089323
C25	H39	1.086074
C25	H41	1.089549
C26	H44	1.089251
C26	H43	1.089325
C26	H42	1.086284
C27	H46	1.086382
C27	H47	1.089567
C27	H45	1.089685

Solvation input


CPCM Dielectric	-0.03485934Eh
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	-2950.72172347	Eh
Nuclear Repulsion	3335.35814327	Eh
Electronic Energy	-6286.07986674	Eh
One Electron Energy	-10702.79552217	Eh
Two Electron Energy	4416.71565543	Eh
Potential Energy	-5893.29421534	Eh
Kinetic Energy	2942.57249187	Eh
Virial Ratio	2.00276942
Dispersion correction	-0.023325536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.65065	1.08523	-0.56542
y	10.54811	-9.26830	1.27980
z	-1.27928	0.86924	-0.41003
μ [Debye]			3.70591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72172347	Eh
Final Single Point Energy	-2950.745049
CPCM Dielectric	-0.03485934	Eh
Nuclear Repulsion	3335.35814327	Eh
Dispersion correction	-0.023325536	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License