Tebupirimfos_CONF78_gas

Title:	Tebupirimfos_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393113
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_CONF78_gas
S	1.879327	-0.584049	1.943377
P	1.946704	-0.412088	0.037774
O	1.870022	1.053980	-0.570609
O	0.736357	-1.127038	-0.780076
O	3.199258	-1.045257	-0.708303
N	-2.405325	0.609683	-1.128616
N	-2.570973	-0.910180	0.657772
C	-4.506396	0.476483	0.074039
C	-4.497389	1.978464	0.385925
C	-5.164893	-0.281489	1.223009
C	-5.292977	0.233405	-1.219591
C	-3.074181	0.023447	-0.136821
C	2.281171	2.234330	0.153510
C	-0.551603	-0.727223	-0.546325
C	-1.155794	0.241452	-1.332031
C	-1.316312	-1.283822	0.460768
C	3.793267	2.306706	0.227904
C	1.666136	3.411776	-0.571524
C	3.911666	-2.177045	-0.191726
C	3.162462	-3.472169	-0.402165
H	-5.518139	2.339208	0.522911
H	-4.042178	2.548393	-0.423231
H	-3.945990	2.190240	1.303607
H	-6.191078	0.067349	1.350517
H	-5.195322	-1.354525	1.035859
H	-4.637723	-0.130913	2.164386
H	-6.322343	0.576742	-1.102881
H	-5.325620	-0.828097	-1.471175
H	-4.850880	0.766867	-2.060034
H	1.870649	2.169377	1.165616
H	-0.613215	0.719148	-2.141561
H	-0.907965	-2.043854	1.118013
H	4.205927	1.478486	0.804237
H	4.238168	2.293981	-0.767530
H	4.095661	3.229609	0.723048
H	2.055829	3.501288	-1.586194
H	1.899460	4.333708	-0.039328
H	0.581317	3.322011	-0.624209
H	4.857528	-2.180598	-0.731482
H	4.125572	-2.019634	0.867845
H	2.252969	-3.510541	0.196948
H	2.894920	-3.611613	-1.448582
H	3.791860	-4.309151	-0.099277

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	1.914532
P2	O3	1.589140
P2	O4	1.626337
P2	O5	1.589473
O3	C13	1.444513
O4	C14	1.368697
O5	C19	1.433639
N6	C15	1.318446
N6	C12	1.332178
N7	C16	1.323855
N7	C12	1.325238
C8	C11	1.533387
C8	C9	1.534047
C8	C12	1.516886
C8	C10	1.525868
C9	H22	1.089390
C9	H23	1.091343
C9	H21	1.091252
C10	H25	1.089659
C10	H26	1.089391
C10	H24	1.091330
C11	H29	1.089209
C11	H27	1.091373
C11	H28	1.091397
C13	C17	1.515654
C13	H30	1.094123
C13	C18	1.513381
C14	C16	1.381600
C14	C15	1.385898
C15	H31	1.085322
C16	H32	1.084604
C17	H35	1.090119
C17	H33	1.090136
C17	H34	1.090407
C18	H38	1.089801
C18	H37	1.089785
C18	H36	1.090609
C19	H40	1.092348
C19	C20	1.510939
C19	H39	1.089038
C20	H42	1.089042
C20	H43	1.090148
C20	H41	1.089764

Total SCF energy

	Value	Units
Total Energy	-1584.17835427	Eh
Nuclear Repulsion	2017.70174637	Eh
Electronic Energy	-3601.88010064	Eh
One Electron Energy	-6184.06010612	Eh
Two Electron Energy	2582.18000548	Eh
Potential Energy	-3163.15549380	Eh
Kinetic Energy	1578.97713953	Eh
Virial Ratio	2.00329404
Dispersion correction	-0.021011834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.00979	13.10968	1.09989
y	9.86807	-9.65610	0.21196
z	-1.29943	0.85429	-0.44514
μ [Debye]			3.06373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17835427	Eh
Final Single Point Energy	-1584.1993661
Nuclear Repulsion	2017.70174637	Eh
Dispersion correction	-0.021011834	Eh

Report data

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