Tebupirimfos_CONF231_water

Title:	Tebupirimfos_CONF231_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392855
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H23N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Tebupirimfos_CONF231_water
S	1.664585	0.580017	1.830500
P	1.952300	0.100310	-0.004795
O	3.205791	0.725411	-0.746185
O	0.764947	0.539332	-1.033109
O	2.072707	-1.442992	-0.357533
N	-2.375558	-1.241330	-0.805957
N	-2.596074	0.849913	0.244188
C	-4.518724	-0.631894	0.222366
C	-4.636247	-0.653000	1.751585
C	-4.977575	-1.978374	-0.329588
C	-5.421856	0.470162	-0.342640
C	-3.077806	-0.332104	-0.142602
C	3.762979	2.030694	-0.413367
C	-0.536420	0.230864	-0.720841
C	-1.109347	-0.966263	-1.093575
C	-1.337055	1.130011	-0.037978
C	5.133968	2.074162	-1.046163
C	2.850992	3.135440	-0.899488
C	2.499272	-2.442819	0.596348
C	1.305614	-3.146228	1.188655
H	-5.663653	-0.878058	2.043415
H	-4.369446	0.307539	2.192126
H	-3.991648	-1.416949	2.190564
H	-4.392209	-2.808805	0.065374
H	-6.018007	-2.146240	-0.046299
H	-4.923431	-2.016918	-1.417977
H	-5.349754	0.526095	-1.430559
H	-5.172566	1.449907	0.063354
H	-6.463025	0.261665	-0.090293
H	3.859736	2.081597	0.674067
H	-0.547477	-1.713150	-1.643521
H	-0.951311	2.095331	0.271943
H	5.074327	2.021909	-2.134189
H	5.622527	3.011614	-0.781747
H	5.764452	1.259336	-0.690279
H	2.678191	3.064330	-1.974099
H	3.317217	4.099722	-0.696804
H	1.887536	3.130059	-0.388163
H	3.128617	-3.130269	0.032666
H	3.115692	-1.987156	1.373639
H	0.686701	-3.603784	0.416335
H	1.651604	-3.938348	1.853476
H	0.688360	-2.463287	1.772580

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	P2	1.918647
P2	O3	1.584819
P2	O5	1.587672
P2	O4	1.630944
O3	C13	1.457735
O4	C14	1.373397
O5	C19	1.446202
N6	C15	1.327282
N6	C12	1.326606
N7	C16	1.320304
N7	C12	1.333730
C8	C12	1.516351
C8	C11	1.532777
C8	C9	1.533873
C8	C10	1.525846
C9	H21	1.091503
C9	H23	1.091709
C9	H22	1.089906
C10	H25	1.091298
C10	H26	1.090416
C10	H24	1.090075
C11	H27	1.091739
C11	H29	1.091413
C11	H28	1.089439
C13	H30	1.092916
C13	C18	1.512778
C13	C17	1.510606
C14	C16	1.384118
C14	C15	1.378510
C15	H31	1.084426
C16	H32	1.084754
C17	H33	1.090912
C17	H34	1.089689
C17	H35	1.090002
C18	H37	1.090085
C18	H36	1.090736
C18	H38	1.090747
C19	C20	1.506795
C19	H39	1.089220
C19	H40	1.091688
C20	H41	1.090362
C20	H43	1.090128
C20	H42	1.090482

Solvation input


CPCM Dielectric	-0.02159413Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.18594551	Eh
Nuclear Repulsion	2012.05701460	Eh
Electronic Energy	-3596.24296011	Eh
One Electron Energy	-6173.40961397	Eh
Two Electron Energy	2577.16665386	Eh
Potential Energy	-3163.10544991	Eh
Kinetic Energy	1578.91950440	Eh
Virial Ratio	2.00333547
Dispersion correction	-0.021142113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.08043	13.47542	1.39500
y	-2.57541	2.46257	-0.11284
z	1.27932	-1.63814	-0.35882
μ [Debye]			3.67244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18594551	Eh
Final Single Point Energy	-1584.20708763
CPCM Dielectric	-0.02159413	Eh
Nuclear Repulsion	2012.0570146	Eh
Dispersion correction	-0.021142113	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License