Temephos_CONF222_water

Title:	Temephos_CONF222_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392158
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_CONF222_water
S	-0.045213	-2.955696	-0.443793
S	-5.887220	0.675449	-1.861177
S	6.648939	-1.175756	0.093023
P	-5.713686	1.189252	-0.024699
P	5.848955	0.549652	0.329471
O	-4.849819	0.206763	0.925261
O	4.494886	0.839825	-0.510571
O	-7.051966	1.301579	0.827727
O	-4.999810	2.574967	0.297514
O	5.375193	0.938762	1.796720
O	6.714125	1.818777	-0.087595
C	-1.446438	-1.951606	-0.046085
C	1.281551	-1.784800	-0.447236
C	-3.719674	-0.482559	0.551672
C	3.438500	-0.054103	-0.471279
C	-1.641103	-0.697271	-0.615561
C	1.424241	-0.832613	0.558690
C	-2.402930	-2.464990	0.822488
C	2.231679	-1.866278	-1.459109
C	-2.763554	0.050274	-0.302944
C	2.495044	0.043947	0.541255
C	-3.550031	-1.740357	1.105746
C	3.323208	-1.009734	-1.464836
C	-8.132454	0.379087	0.635504
C	-5.308072	3.754204	-0.458357
C	6.083664	0.493167	2.960775
C	7.467483	1.822706	-1.308188
H	-0.911196	-0.283430	-1.298697
H	0.698133	-0.762943	1.358087
H	-2.261004	-3.433024	1.285238
H	2.124672	-2.593986	-2.253012
H	-2.874258	1.036578	-0.732899
H	2.589825	0.796893	1.312198
H	-4.298429	-2.144817	1.774663
H	4.061692	-1.072674	-2.252786
H	-8.909464	0.665214	1.338567
H	-7.820776	-0.644254	0.842302
H	-8.522556	0.442848	-0.379423
H	-4.673540	4.545694	-0.068187
H	-5.090902	3.607201	-1.515926
H	-6.353177	4.038845	-0.336290
H	5.537670	0.878585	3.817262
H	6.109199	-0.594434	3.008337
H	7.100145	0.884203	2.978072
H	8.230368	1.045122	-1.296539
H	6.819481	1.684642	-2.173473
H	7.945963	2.795840	-1.372417

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	1.769551
S1	C12	1.769124
S2	P4	1.914878
S3	P5	1.916485
P4	O9	1.591743
P4	O8	1.590673
P4	O6	1.616779
P5	O11	1.591585
P5	O10	1.590181
P5	O7	1.619683
O6	C14	1.375486
O7	C15	1.384414
O8	C24	1.433665
O9	C25	1.434213
O10	C26	1.433705
O11	C27	1.434368
C12	C18	1.390273
C12	C16	1.391242
C13	C17	1.392447
C13	C19	1.390420
C14	C20	1.388685
C14	C22	1.384858
C15	C23	1.383358
C15	C21	1.387425
C16	H28	1.081990
C16	C20	1.384359
C17	C21	1.383937
C17	H29	1.082184
C18	C22	1.386062
C18	H30	1.082299
C19	C23	1.387493
C19	H31	1.082262
C20	H32	1.081625
C21	H33	1.081788
C22	H34	1.082191
C23	H35	1.081751
C24	H36	1.086237
C24	H38	1.089184
C24	H37	1.089557
C25	H41	1.090030
C25	H40	1.089598
C25	H39	1.086885
C26	H42	1.086382
C26	H44	1.089239
C26	H43	1.088940
C27	H47	1.086305
C27	H45	1.089388
C27	H46	1.089810

Solvation input


CPCM Dielectric	-0.03532258Eh
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	-2950.72091227	Eh
Nuclear Repulsion	3255.55022321	Eh
Electronic Energy	-6206.27113548	Eh
One Electron Energy	-10542.90072528	Eh
Two Electron Energy	4336.62958979	Eh
Potential Energy	-5893.29127608	Eh
Kinetic Energy	2942.57036381	Eh
Virial Ratio	2.00276987
Dispersion correction	-0.022938522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.86629	0.44348	-0.42281
y	8.85089	-7.10556	1.74533
z	3.55947	-2.64072	0.91875
μ [Debye]			5.12728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72091227	Eh
Final Single Point Energy	-2950.74385079
CPCM Dielectric	-0.03532258	Eh
Nuclear Repulsion	3255.55022321	Eh
Dispersion correction	-0.022938522	Eh

Report data

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