Tebupirimfos_CONF129_gas

Title:	Tebupirimfos_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393213
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_CONF129_gas
S	1.659320	-0.169933	1.782070
P	1.809044	-0.450003	-0.109112
O	1.903193	0.796718	-1.084817
O	0.548922	-1.224692	-0.784051
O	2.999282	-1.377690	-0.609665
N	-2.694787	-0.820888	0.739737
N	-2.591213	0.509464	-1.196554
C	-4.643524	0.489704	0.145968
C	-5.546395	-0.748066	0.208555
C	-5.149880	1.438135	-0.936711
C	-4.665467	1.202000	1.504487
C	-3.222547	0.037908	-0.131265
C	2.636423	2.025583	-0.872547
C	-0.723900	-0.780265	-0.552350
C	-1.457432	-1.224743	0.537403
C	-1.347300	0.105833	-1.407659
C	1.833467	2.980434	-0.011549
C	4.040060	1.786987	-0.348648
C	3.514794	-2.452844	0.189092
C	4.782144	-2.033860	0.896103
H	-6.573626	-0.453081	0.429961
H	-5.217955	-1.440404	0.982587
H	-5.553606	-1.282114	-0.743398
H	-4.539006	2.337338	-1.007411
H	-5.153105	0.968079	-1.919817
H	-6.172333	1.742273	-0.705927
H	-5.681522	1.520576	1.744532
H	-4.033106	2.091661	1.497413
H	-4.317930	0.546244	2.301899
H	2.708327	2.435262	-1.881819
H	-1.027261	-1.919284	1.251152
H	-0.833898	0.492935	-2.281740
H	1.764812	2.633075	1.018092
H	2.315103	3.958878	-0.010210
H	0.823719	3.107623	-0.401380
H	4.032344	1.409984	0.674310
H	4.583448	2.732191	-0.347614
H	4.590410	1.088052	-0.977662
H	2.768372	-2.788432	0.912469
H	3.699345	-3.272634	-0.504872
H	4.581528	-1.246368	1.621266
H	5.202017	-2.885372	1.432315
H	5.532331	-1.680143	0.189250

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	1.917662
P2	O4	1.625913
P2	O3	1.585931
P2	O5	1.589913
O3	C13	1.446649
O4	C14	1.367946
O5	C19	1.435173
N6	C15	1.317226
N6	C12	1.332181
N7	C12	1.325062
N7	C16	1.324690
C8	C11	1.534086
C8	C10	1.525815
C8	C12	1.516626
C8	C9	1.533352
C9	H21	1.091440
C9	H23	1.091547
C9	H22	1.089188
C10	H26	1.091408
C10	H24	1.089372
C10	H25	1.089707
C11	H29	1.089341
C11	H27	1.091549
C11	H28	1.091525
C13	H30	1.091621
C13	C18	1.517101
C13	C17	1.515848
C14	C16	1.380344
C14	C15	1.386792
C15	H31	1.084837
C16	H32	1.085102
C17	H34	1.090563
C17	H33	1.088822
C17	H35	1.089833
C18	H37	1.090267
C18	H38	1.089520
C18	H36	1.090245
C19	C20	1.510493
C19	H40	1.089817
C19	H39	1.092263
C20	H41	1.089152
C20	H42	1.090362
C20	H43	1.089742

Total SCF energy

	Value	Units
Total Energy	-1584.17379846	Eh
Nuclear Repulsion	2018.21130562	Eh
Electronic Energy	-3602.38510408	Eh
One Electron Energy	-6185.19722306	Eh
Two Electron Energy	2582.81211898	Eh
Potential Energy	-3163.14668986	Eh
Kinetic Energy	1578.97289140	Eh
Virial Ratio	2.00329385
Dispersion correction	-0.021483692	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.47504	8.81835	1.34331
y	10.40416	-10.32730	0.07686
z	2.97091	-3.35740	-0.38649
μ [Debye]			3.55830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17379846	Eh
Final Single Point Energy	-1584.19528215
Nuclear Repulsion	2018.21130562	Eh
Dispersion correction	-0.021483692	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License