Tebupirimfos_CONF222_gas

Title:	Tebupirimfos_CONF222_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393176
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_CONF222_gas
S	1.947291	0.567910	1.925515
P	1.952666	0.197422	0.046488
O	3.194965	0.699386	-0.801235
O	0.740038	0.867763	-0.809105
O	1.827400	-1.325958	-0.398349
N	-2.550052	0.716300	0.675540
N	-2.400498	-0.883548	-1.041644
C	-4.472196	-0.730336	0.206254
C	-5.154868	0.135777	1.260986
C	-4.395072	-2.181019	0.701683
C	-5.275940	-0.681613	-1.098238
C	-3.057061	-0.258464	-0.065577
C	3.970616	1.866925	-0.448378
C	-0.546001	0.485406	-0.544992
C	-1.300538	1.087324	0.443673
C	-1.157185	-0.517587	-1.280499
C	5.250388	1.782454	-1.252237
C	3.188209	3.135397	-0.724190
C	1.966266	-2.428864	0.509983
C	0.624121	-2.854899	1.055783
H	-5.220481	1.177852	0.948019
H	-4.624300	0.114585	2.212110
H	-6.169604	-0.228248	1.431449
H	-3.823594	-2.253876	1.629141
H	-5.397453	-2.564944	0.899685
H	-3.924932	-2.827478	-0.039387
H	-6.291627	-1.042019	-0.925716
H	-4.821541	-1.301412	-1.869876
H	-5.348358	0.337858	-1.481968
H	4.201640	1.807432	0.619677
H	-0.887366	1.881113	1.056656
H	-0.623256	-1.026510	-2.076795
H	5.907822	2.609315	-0.984395
H	5.783429	0.852931	-1.054675
H	5.050444	1.843725	-2.322569
H	3.812808	4.003673	-0.513641
H	2.303472	3.210334	-0.092293
H	2.875554	3.186651	-1.767393
H	2.428600	-3.225273	-0.072731
H	2.646225	-2.165544	1.322672
H	0.748905	-3.739854	1.680698
H	0.184604	-2.070511	1.671526
H	-0.073601	-3.104089	0.256563

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	1.915211
P2	O5	1.591935
P2	O3	1.585531
P2	O4	1.628454
O3	C13	1.445438
O4	C14	1.367424
O5	C19	1.435532
N6	C15	1.323898
N6	C12	1.325322
N7	C16	1.317880
N7	C12	1.332108
C8	C10	1.534887
C8	C11	1.532996
C8	C12	1.516299
C8	C9	1.525992
C9	H21	1.090034
C9	H22	1.089306
C9	H23	1.091449
C10	H26	1.090012
C10	H24	1.091821
C10	H25	1.091499
C11	H28	1.089061
C11	H27	1.091456
C11	H29	1.091702
C13	C18	1.515670
C13	H30	1.094373
C13	C17	1.513652
C14	C16	1.385825
C14	C15	1.381698
C15	H31	1.084694
C16	H32	1.085435
C17	H34	1.089576
C17	H35	1.090570
C17	H33	1.089797
C18	H36	1.090118
C18	H37	1.089802
C18	H38	1.090253
C19	C20	1.510217
C19	H39	1.089759
C19	H40	1.091854
C20	H43	1.089800
C20	H42	1.089761
C20	H41	1.090521

Total SCF energy

	Value	Units
Total Energy	-1584.17735132	Eh
Nuclear Repulsion	2023.23121440	Eh
Electronic Energy	-3607.40856571	Eh
One Electron Energy	-6195.09248057	Eh
Two Electron Energy	2587.68391485	Eh
Potential Energy	-3163.15047539	Eh
Kinetic Energy	1578.97312407	Eh
Virial Ratio	2.00329596
Dispersion correction	-0.021703575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.95894	13.89329	0.93435
y	-4.91298	4.71907	-0.19391
z	-0.38912	-0.00821	-0.39733
μ [Debye]			2.62739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17735132	Eh
Final Single Point Energy	-1584.19905489
Nuclear Repulsion	2023.2312144	Eh
Dispersion correction	-0.021703575	Eh

Report data

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