Temephos_CONF577_water

Title:	Temephos_CONF577_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392017
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_CONF577_water
S	-0.004658	-3.148964	-0.817499
S	-6.778401	-0.728873	-0.229286
S	4.234193	2.350089	-1.266648
P	-5.677267	0.557234	0.662908
P	5.513637	1.183565	-0.448619
O	-4.429602	0.003919	1.528901
O	4.926777	-0.103583	0.336307
O	-6.465686	1.373687	1.774191
O	-4.921760	1.613141	-0.266559
O	6.574484	0.465224	-1.392326
O	6.449025	1.805668	0.678852
C	-1.291544	-2.160558	-0.109920
C	1.445610	-2.194527	-0.475326
C	-3.401597	-0.715180	0.946062
C	3.770886	-0.777740	0.018651
C	-2.416543	-2.818202	0.378569
C	1.781025	-1.835352	0.827884
C	-1.235386	-0.770125	-0.069707
C	2.290690	-1.850478	-1.522371
C	-3.481951	-2.095824	0.894303
C	2.931574	-1.109147	1.073528
C	-2.286097	-0.046102	0.468102
C	3.465666	-1.152313	-1.279211
C	-5.825645	2.354448	2.610232
C	-5.550928	2.170479	-1.426508
C	7.344389	1.213791	-2.342504
C	5.914656	2.695562	1.667650
H	-2.468225	-3.899462	0.366373
H	1.137621	-2.106988	1.654488
H	-0.372842	-0.239421	-0.450241
H	2.039051	-2.121377	-2.539222
H	-4.352418	-2.609543	1.279770
H	3.187668	-0.814556	2.082910
H	-2.229293	1.033166	0.516926
H	4.123139	-0.912285	-2.104203
H	-5.182474	3.019856	2.035352
H	-5.244818	1.870202	3.393663
H	-6.621011	2.938794	3.064471
H	-5.811575	1.390029	-2.140311
H	-6.444825	2.733872	-1.158914
H	-4.826419	2.843953	-1.876605
H	7.904431	0.489400	-2.927110
H	6.698264	1.788691	-3.005654
H	8.039707	1.884377	-1.838298
H	5.151507	2.202279	2.269858
H	6.744637	2.981506	2.307742
H	5.492727	3.586295	1.203333

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	1.770223
S2	P4	1.913786
S3	P5	1.914922
P4	O8	1.588443
P4	O9	1.596759
P4	O6	1.616406
P5	O10	1.591224
P5	O11	1.591588
P5	O7	1.617796
O6	C14	1.383329
O7	C15	1.375310
O8	C24	1.438926
O9	C25	1.432466
O10	C26	1.433857
O11	C27	1.433591
C12	C16	1.391668
C12	C18	1.392148
C13	C19	1.388824
C13	C17	1.392791
C14	C20	1.383949
C14	C22	1.385804
C15	C21	1.388179
C15	C23	1.384886
C16	C20	1.386689
C16	H28	1.082563
C17	C21	1.382562
C17	H29	1.082141
C18	H30	1.081866
C18	C22	1.384717
C19	C23	1.388211
C19	H31	1.081986
C20	H32	1.081760
C21	H33	1.082229
C22	H34	1.081864
C23	H35	1.081895
C24	H36	1.089460
C24	H37	1.088861
C24	H38	1.086462
C25	H41	1.086769
C25	H40	1.089986
C25	H39	1.089290
C26	H44	1.089668
C26	H42	1.086349
C26	H43	1.089842
C27	H46	1.086439
C27	H47	1.089504
C27	H45	1.090128

Solvation input


CPCM Dielectric	-0.03743760Eh
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	-2950.72109849	Eh
Nuclear Repulsion	3273.94785593	Eh
Electronic Energy	-6224.66895441	Eh
One Electron Energy	-10579.39579244	Eh
Two Electron Energy	4354.72683802	Eh
Potential Energy	-5893.27487321	Eh
Kinetic Energy	2942.55377472	Eh
Virial Ratio	2.00277559
Dispersion correction	-0.023371124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.93645	-4.73427	2.20218
y	13.83290	-11.37456	2.45834
z	2.02281	-1.18724	0.83557
μ [Debye]			8.65378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72109849	Eh
Final Single Point Energy	-2950.74446961
CPCM Dielectric	-0.0374376	Eh
Nuclear Repulsion	3273.94785593	Eh
Dispersion correction	-0.023371124	Eh

Report data

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