Tebupirimfos_CONF104_gas

Title:	Tebupirimfos_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393228
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_CONF104_gas
S	3.518175	-0.437093	1.518044
P	2.020315	0.077101	0.456217
O	2.049353	1.515438	-0.227359
O	0.648639	0.179275	1.314623
O	1.638968	-0.866514	-0.778061
N	-2.779096	-0.825524	1.046914
N	-2.331570	0.666182	-0.709047
C	-4.577577	-0.296142	-0.490386
C	-4.793831	-1.766125	-0.870963
C	-4.885059	0.592189	-1.692414
C	-5.508544	0.068763	0.672449
C	-3.141199	-0.132229	-0.031351
C	3.273348	2.143098	-0.671249
C	-0.615965	0.095546	0.807986
C	-1.534149	-0.713783	1.461024
C	-1.077966	0.786853	-0.297520
C	3.853724	1.419565	-1.870661
C	2.922889	3.584399	-0.971099
C	1.920925	-2.272046	-0.786579
C	0.995010	-3.060255	0.112268
H	-4.152608	-2.058993	-1.704408
H	-5.828669	-1.927437	-1.178213
H	-4.582892	-2.427620	-0.031342
H	-4.750118	1.648556	-1.461532
H	-4.246682	0.360518	-2.544103
H	-5.922247	0.445242	-1.998690
H	-6.550507	-0.058523	0.373684
H	-5.376383	1.108924	0.975496
H	-5.325101	-0.561909	1.541181
H	3.986537	2.101590	0.157575
H	-1.241008	-1.277548	2.341454
H	-0.436907	1.452320	-0.863992
H	4.732933	1.954990	-2.229671
H	4.172009	0.408248	-1.617886
H	3.133487	1.364875	-2.687401
H	2.492323	4.077648	-0.100517
H	2.212988	3.655970	-1.796162
H	3.822551	4.129910	-1.254865
H	1.802097	-2.573613	-1.826456
H	2.963280	-2.433130	-0.502135
H	-0.051124	-2.888907	-0.139456
H	1.196651	-4.125177	-0.006654
H	1.150854	-2.815104	1.163256

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	1.906687
P2	O4	1.621356
P2	O5	1.599774
P2	O3	1.592775
O3	C13	1.445392
O4	C14	1.364886
O5	C19	1.433559
N6	C15	1.316764
N6	C12	1.332078
N7	C16	1.324930
N7	C12	1.323719
C8	C12	1.516826
C8	C9	1.533771
C8	C11	1.533636
C8	C10	1.525958
C9	H23	1.089511
C9	H22	1.091473
C9	H21	1.091590
C10	H24	1.089691
C10	H26	1.091402
C10	H25	1.089298
C11	H27	1.091398
C11	H28	1.091439
C11	H29	1.089079
C13	C18	1.513301
C13	H30	1.094217
C13	C17	1.516221
C14	C16	1.383291
C14	C15	1.387276
C15	H31	1.085781
C16	H32	1.083833
C17	H34	1.089937
C17	H33	1.090219
C17	H35	1.090319
C18	H36	1.089309
C18	H38	1.089723
C18	H37	1.090784
C19	C20	1.512124
C19	H39	1.089223
C19	H40	1.092410
C20	H41	1.089551
C20	H43	1.090395
C20	H42	1.090349

Total SCF energy

	Value	Units
Total Energy	-1584.17507435	Eh
Nuclear Repulsion	2017.22306707	Eh
Electronic Energy	-3601.39814142	Eh
One Electron Energy	-6182.82071653	Eh
Two Electron Energy	2581.42257511	Eh
Potential Energy	-3163.13480910	Eh
Kinetic Energy	1578.95973475	Eh
Virial Ratio	2.00330302
Dispersion correction	-0.021736642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.50565	17.91119	0.40554
y	-0.74010	0.68095	-0.05915
z	-14.97371	14.04923	-0.92449
μ [Debye]			2.57040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17507435	Eh
Final Single Point Energy	-1584.19681099
Nuclear Repulsion	2017.22306707	Eh
Dispersion correction	-0.021736642	Eh

Report data

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