Tebupirimfos_CONF394_gas

Title:	Tebupirimfos_CONF394_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393143
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_CONF394_gas
S	3.513191	-0.275182	1.647777
P	1.911018	-0.127079	0.625423
O	1.656954	1.191486	-0.227262
O	0.581355	-0.140682	1.558423
O	1.637565	-1.268656	-0.461944
N	-2.620428	-1.213333	0.278868
N	-2.524745	1.133668	0.226009
C	-4.543932	0.050672	-0.568621
C	-5.419324	0.900070	0.360492
C	-5.160893	-1.336650	-0.721210
C	-4.457540	0.728398	-1.942254
C	-3.145530	-0.025636	0.014547
C	2.722146	1.973809	-0.810369
C	-0.672605	-0.097115	1.011043
C	-1.393306	-1.250187	0.773274
C	-1.303169	1.102952	0.718844
C	3.297768	1.272759	-2.024565
C	2.123794	3.324396	-1.140301
C	2.080736	-2.619712	-0.268228
C	3.329541	-2.889589	-1.073191
H	-5.506032	0.446425	1.349475
H	-6.426243	0.988149	-0.051478
H	-5.013242	1.903319	0.482582
H	-4.577883	-1.970841	-1.388280
H	-5.238920	-1.853661	0.234888
H	-6.166047	-1.245196	-1.136559
H	-3.846937	0.146523	-2.634983
H	-4.027381	1.726401	-1.866131
H	-5.454151	0.821103	-2.377636
H	3.504222	2.093237	-0.054144
H	-0.974123	-2.226566	0.996219
H	-0.806204	2.051213	0.893339
H	2.525416	1.072728	-2.767676
H	4.058880	1.902228	-2.485744
H	3.773970	0.329111	-1.758483
H	1.333133	3.236388	-1.886255
H	2.894876	3.980893	-1.542857
H	1.710447	3.802229	-0.252736
H	2.261533	-2.819972	0.790382
H	1.256062	-3.254265	-0.593832
H	3.620507	-3.934519	-0.963713
H	3.167816	-2.695095	-2.132589
H	4.156095	-2.273484	-0.722503

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	1.906332
P2	O4	1.624401
P2	O5	1.600107
P2	O3	1.590671
O3	C13	1.444534
O4	C14	1.368919
O5	C19	1.435019
N6	C15	1.323489
N6	C12	1.325225
N7	C16	1.317603
N7	C12	1.331944
C8	C12	1.517048
C8	C10	1.525971
C8	C9	1.533310
C8	C11	1.534159
C9	H23	1.089182
C9	H21	1.091512
C9	H22	1.091496
C10	H25	1.089730
C10	H24	1.089533
C10	H26	1.091427
C11	H27	1.091461
C11	H28	1.089423
C11	H29	1.091506
C13	C18	1.513594
C13	H30	1.094432
C13	C17	1.515613
C14	C15	1.380405
C14	C16	1.386778
C15	H31	1.085696
C16	H32	1.084722
C17	H35	1.089972
C17	H34	1.090050
C17	H33	1.090300
C18	H38	1.089473
C18	H37	1.089774
C18	H36	1.090568
C19	H39	1.092450
C19	C20	1.510071
C19	H40	1.090304
C20	H43	1.088926
C20	H41	1.090195
C20	H42	1.089177

Total SCF energy

	Value	Units
Total Energy	-1584.17541434	Eh
Nuclear Repulsion	2013.33512777	Eh
Electronic Energy	-3597.51054211	Eh
One Electron Energy	-6175.08233727	Eh
Two Electron Energy	2577.57179517	Eh
Potential Energy	-3163.14120738	Eh
Kinetic Energy	1578.96579304	Eh
Virial Ratio	2.00329939
Dispersion correction	-0.021325811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.52305	14.90816	0.38512
y	2.30369	-2.34987	-0.04618
z	-19.55920	18.56278	-0.99642
μ [Debye]			2.71782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17541434	Eh
Final Single Point Energy	-1584.19674015
Nuclear Repulsion	2013.33512777	Eh
Dispersion correction	-0.021325811	Eh

Report data

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