Tebupirimfos_CONF223_gas

Title:	Tebupirimfos_CONF223_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393175
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_CONF223_gas
S	1.932448	0.218414	1.936812
P	1.980635	0.217571	0.020640
O	3.200894	0.939145	-0.690122
O	0.745909	0.985224	-0.717324
O	1.948244	-1.200300	-0.702214
N	-2.387297	-0.722719	-1.250732
N	-2.502998	0.467670	0.773985
C	-4.432598	-0.833462	0.100336
C	-4.916606	-1.740749	-1.027120
C	-5.361651	0.380955	0.218212
C	-4.443315	-1.609284	1.424007
C	-3.021065	-0.337974	-0.151483
C	3.944364	2.012071	-0.066680
C	-0.529580	0.534650	-0.513946
C	-1.148015	-0.291916	-1.431352
C	-1.270253	0.901191	0.600552
C	5.223083	2.159073	-0.862973
C	3.121598	3.284889	-0.031172
C	1.990102	-2.451888	0.001071
C	0.601329	-2.937591	0.344245
H	-5.929511	-2.084004	-0.809535
H	-4.281935	-2.618644	-1.143275
H	-4.935955	-1.223215	-1.985769
H	-5.048468	1.044628	1.023372
H	-5.381139	0.957451	-0.708609
H	-6.382326	0.054173	0.425526
H	-5.453124	-1.959462	1.645184
H	-4.111245	-0.985143	2.252659
H	-3.793087	-2.485033	1.376771
H	4.181377	1.706415	0.956944
H	-0.631187	-0.608129	-2.331715
H	-0.852303	1.556393	1.357333
H	5.789335	1.228666	-0.880842
H	5.017682	2.458538	-1.891108
H	5.850977	2.925143	-0.408281
H	2.799404	3.575310	-1.031283
H	3.719424	4.096931	0.383255
H	2.240431	3.176310	0.600909
H	2.493776	-3.141788	-0.675294
H	2.597706	-2.354593	0.902604
H	0.111346	-2.267356	1.050217
H	-0.023725	-3.026964	-0.543393
H	0.665033	-3.921976	0.809101

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	1.916778
P2	O4	1.630469
P2	O5	1.591831
P2	O3	1.585838
O3	C13	1.446581
O4	C14	1.367937
O5	C19	1.436257
N6	C12	1.325911
N6	C15	1.324400
N7	C16	1.318211
N7	C12	1.331896
C8	C11	1.534314
C8	C9	1.525972
C8	C12	1.517019
C8	C10	1.533572
C9	H22	1.089495
C9	H23	1.089598
C9	H21	1.091395
C10	H26	1.091578
C10	H25	1.091661
C10	H24	1.089416
C11	H28	1.089260
C11	H27	1.091448
C11	H29	1.091771
C13	H30	1.094261
C13	C18	1.516005
C13	C17	1.513544
C14	C15	1.381053
C14	C16	1.387463
C15	H31	1.085244
C16	H32	1.084753
C17	H35	1.089889
C17	H33	1.089320
C17	H34	1.090381
C18	H37	1.090210
C18	H38	1.089849
C18	H36	1.090126
C19	C20	1.510750
C19	H39	1.089550
C19	H40	1.091518
C20	H42	1.089303
C20	H41	1.089814
C20	H43	1.090488

Total SCF energy

	Value	Units
Total Energy	-1584.17705133	Eh
Nuclear Repulsion	2025.63141780	Eh
Electronic Energy	-3609.80846913	Eh
One Electron Energy	-6199.88068689	Eh
Two Electron Energy	2590.07221776	Eh
Potential Energy	-3163.13596669	Eh
Kinetic Energy	1578.95891536	Eh
Virial Ratio	2.00330480
Dispersion correction	-0.021838545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.37353	14.26357	0.89004
y	-4.27982	4.23387	-0.04595
z	-0.14120	-0.18719	-0.32839
μ [Debye]			2.41421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17705133	Eh
Final Single Point Energy	-1584.19888988
Nuclear Repulsion	2025.6314178	Eh
Dispersion correction	-0.021838545	Eh

Report data

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