Tebupirimfos_CONF382_gas

Title:	Tebupirimfos_CONF382_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393145
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_CONF382_gas
S	1.838715	0.386512	2.397086
P	1.945054	-0.417608	0.674236
O	1.900494	0.578203	-0.576704
O	0.741276	-1.430645	0.246707
O	3.199226	-1.370501	0.485735
N	-2.630829	-0.465140	1.114475
N	-2.287575	-0.086607	-1.179883
C	-4.456801	0.455027	-0.239625
C	-4.376755	1.917599	-0.697284
C	-5.232501	0.372608	1.071916
C	-5.175591	-0.370811	-1.313214
C	-3.041972	-0.069574	-0.081664
C	2.278949	1.967729	-0.506881
C	-0.537264	-0.952693	0.144500
C	-1.385685	-0.899657	1.234041
C	-1.048318	-0.522184	-1.069690
C	3.788932	2.097643	-0.492327
C	1.634330	2.644008	-1.698282
C	3.380379	-2.354395	-0.542603
C	3.697703	-1.759247	-1.896888
H	-3.833448	2.009378	-1.637245
H	-3.877310	2.539925	0.047431
H	-5.380456	2.320035	-0.845228
H	-5.311283	-0.652562	1.432948
H	-4.763891	0.960108	1.860480
H	-6.243895	0.754735	0.922090
H	-6.188229	0.008804	-1.460872
H	-5.256273	-1.419383	-1.020961
H	-4.653395	-0.324228	-2.267868
H	1.870564	2.382605	0.419347
H	-1.054429	-1.216009	2.217208
H	-0.438114	-0.537041	-1.967220
H	4.232106	1.651276	-1.383863
H	4.071141	3.150166	-0.466817
H	4.221762	1.622126	0.388291
H	1.842111	3.713395	-1.673736
H	0.552178	2.513461	-1.689470
H	2.022248	2.248308	-2.637934
H	4.215165	-2.960062	-0.192105
H	2.504968	-3.003572	-0.596791
H	2.854571	-1.215782	-2.319118
H	4.550485	-1.083531	-1.841349
H	3.953559	-2.564143	-2.586465

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	1.904240
P2	O5	1.586343
P2	O4	1.630370
P2	O3	1.599524
O3	C13	1.441834
O4	C14	1.368776
O5	C19	1.434693
N6	C15	1.324192
N6	C12	1.325239
N7	C12	1.332475
N7	C16	1.318191
C8	C12	1.517201
C8	C9	1.534593
C8	C10	1.525989
C8	C11	1.533382
C9	H21	1.089556
C9	H23	1.091448
C9	H22	1.091483
C10	H25	1.089305
C10	H26	1.091507
C10	H24	1.089736
C11	H29	1.089139
C11	H28	1.091524
C11	H27	1.091488
C13	H30	1.093983
C13	C17	1.515631
C13	C18	1.514042
C14	C15	1.381930
C14	C16	1.385919
C15	H31	1.084632
C16	H32	1.085417
C17	H34	1.089999
C17	H35	1.090388
C17	H33	1.091093
C18	H37	1.090034
C18	H36	1.089662
C18	H38	1.090873
C19	H39	1.089288
C19	C20	1.512939
C19	H40	1.091197
C20	H42	1.089456
C20	H43	1.090338
C20	H41	1.088349

Total SCF energy

	Value	Units
Total Energy	-1584.17473789	Eh
Nuclear Repulsion	2026.59669894	Eh
Electronic Energy	-3610.77143683	Eh
One Electron Energy	-6201.68904388	Eh
Two Electron Energy	2590.91760706	Eh
Potential Energy	-3163.13082702	Eh
Kinetic Energy	1578.95608913	Eh
Virial Ratio	2.00330513
Dispersion correction	-0.022024816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.72097	12.59507	0.87410
y	10.71363	-10.80560	-0.09197
z	-17.46879	16.02698	-1.44181
μ [Debye]			4.29204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17473789	Eh
Final Single Point Energy	-1584.1967627
Nuclear Repulsion	2026.59669894	Eh
Dispersion correction	-0.022024816	Eh

Report data

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