Temephos_CONF101_water

Title:	Temephos_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392243
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_CONF101_water
S	0.151741	-3.861323	0.463065
S	-3.918413	1.216268	2.732334
S	2.884555	1.990012	-1.812657
P	-4.611564	1.096127	0.949869
P	4.539212	1.360282	-1.081781
O	-4.636570	-0.382394	0.290902
O	4.642424	-0.234843	-0.828604
O	-3.850577	1.907873	-0.188476
O	-6.123714	1.536635	0.723038
O	5.860610	1.613252	-1.932018
O	4.976516	1.901682	0.349775
C	-1.255689	-2.785457	0.401855
C	1.466556	-2.737256	0.077684
C	-3.504298	-1.179015	0.328183
C	3.565749	-1.036357	-0.516267
C	-2.224586	-2.895048	1.393014
C	2.276962	-2.987860	-1.022296
C	-1.430163	-1.875457	-0.637365
C	1.720113	-1.630468	0.883810
C	-3.356678	-2.093662	1.355301
C	3.329820	-2.135477	-1.323026
C	-2.548516	-1.060062	-0.669878
C	2.765790	-0.773496	0.587702
C	-3.333583	3.223182	0.055846
C	-7.137283	1.258534	1.697845
C	5.881685	1.381442	-3.346577
C	4.873783	3.295466	0.672391
H	-2.096143	-3.593375	2.209684
H	2.081941	-3.838221	-1.662068
H	-0.693178	-1.793027	-1.425744
H	1.098861	-1.429706	1.746877
H	-4.109095	-2.174219	2.128413
H	3.956802	-2.323026	-2.184900
H	-2.681392	-0.354656	-1.479347
H	2.960196	0.077323	1.227654
H	-2.598262	3.209720	0.859328
H	-4.132554	3.921457	0.303218
H	-2.853615	3.540792	-0.865693
H	-8.053197	1.710033	1.327021
H	-7.286634	0.185560	1.814236
H	-6.882949	1.698419	2.661436
H	5.160119	2.018733	-3.856763
H	6.883731	1.629069	-3.685377
H	5.673707	0.336772	-3.578283
H	3.856847	3.657138	0.522719
H	5.137921	3.390076	1.721854
H	5.564517	3.887397	0.072584

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	1.772226
S1	C12	1.772595
S2	P4	1.916266
S3	P5	1.915367
P4	O8	1.591811
P4	O9	1.591256
P4	O6	1.618915
P5	O11	1.591760
P5	O10	1.591537
P5	O7	1.618387
O6	C14	1.384931
O7	C15	1.378118
O8	C24	1.434229
O9	C25	1.433496
O10	C26	1.433582
O11	C27	1.434318
C12	C16	1.390384
C12	C18	1.392307
C13	C19	1.392519
C13	C17	1.389070
C14	C20	1.383236
C14	C22	1.387009
C15	C23	1.388444
C15	C21	1.383686
C16	H28	1.082177
C16	C20	1.387542
C17	C21	1.387626
C17	H29	1.081876
C18	C22	1.384428
C18	H30	1.082351
C19	C23	1.384024
C19	H31	1.082194
C20	H32	1.081815
C21	H33	1.082177
C22	H34	1.081894
C23	H35	1.082232
C24	H36	1.089248
C24	H38	1.086499
C24	H37	1.089557
C25	H40	1.089553
C25	H41	1.089354
C25	H39	1.086398
C26	H44	1.090082
C26	H43	1.086370
C26	H42	1.089535
C27	H45	1.089664
C27	H47	1.089617
C27	H46	1.086321

Solvation input


CPCM Dielectric	-0.03505053Eh
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	-2950.72134892	Eh
Nuclear Repulsion	3357.56555425	Eh
Electronic Energy	-6308.28690317	Eh
One Electron Energy	-10747.31942619	Eh
Two Electron Energy	4439.03252301	Eh
Potential Energy	-5893.28035761	Eh
Kinetic Energy	2942.55900869	Eh
Virial Ratio	2.00277389
Dispersion correction	-0.023530740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.12205	-0.65047	0.47158
y	10.75486	-9.45138	1.30348
z	-2.39225	1.71361	-0.67864
μ [Debye]			3.92294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72134892	Eh
Final Single Point Energy	-2950.74487966
CPCM Dielectric	-0.03505053	Eh
Nuclear Repulsion	3357.56555425	Eh
Dispersion correction	-0.023530740	Eh

Report data

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