Tebupirimfos_CONF131_gas

Title:	Tebupirimfos_CONF131_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393211
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_CONF131_gas
S	1.815312	0.019936	1.848726
P	1.834675	-0.477345	-0.003416
O	1.826032	0.649148	-1.118825
O	0.553984	-1.352991	-0.487669
O	3.009036	-1.434212	-0.484211
N	-2.673800	-0.632885	0.950832
N	-2.566658	0.317312	-1.197150
C	-4.615928	0.559819	0.127556
C	-5.536419	-0.653585	0.309216
C	-5.080927	1.380971	-1.071959
C	-4.662443	1.426005	1.392197
C	-3.197618	0.056377	-0.061064
C	2.482951	1.937489	-1.079385
C	-0.710093	-0.854394	-0.332862
C	-1.441268	-1.081183	0.822801
C	-1.329486	-0.133970	-1.335247
C	1.644241	2.936440	-0.306817
C	3.915027	1.849347	-0.586108
C	3.600010	-2.416170	0.379527
C	4.931747	-1.930920	0.899989
H	-6.564396	-0.324672	0.472167
H	-5.234506	-1.256625	1.164843
H	-5.530351	-1.292565	-0.575820
H	-4.451491	2.255784	-1.232815
H	-5.071821	0.799159	-1.992956
H	-6.101605	1.728234	-0.902370
H	-4.341317	0.866141	2.269222
H	-5.679738	1.780474	1.567017
H	-4.018953	2.302279	1.295883
H	2.496890	2.227938	-2.131517
H	-1.015115	-1.639770	1.649465
H	-0.817870	0.078010	-2.268327
H	2.061825	3.935629	-0.433971
H	0.618922	2.955427	-0.674818
H	1.625284	2.708430	0.757404
H	4.397036	2.818342	-0.719274
H	4.488242	1.113582	-1.149555
H	3.965588	1.599383	0.473607
H	2.930460	-2.653894	1.209085
H	3.712854	-3.314610	-0.227037
H	5.403604	-2.716499	1.490523
H	5.606852	-1.673329	0.084495
H	4.804890	-1.058838	1.540251

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	1.917836
P2	O4	1.625247
P2	O3	1.585307
P2	O5	1.589302
O3	C13	1.446693
O4	C14	1.367646
O5	C19	1.435108
N6	C15	1.317763
N6	C12	1.331691
N7	C12	1.325477
N7	C16	1.324130
C8	C11	1.533544
C8	C10	1.526221
C8	C12	1.516784
C8	C9	1.533836
C9	H21	1.091546
C9	H23	1.091614
C9	H22	1.089452
C10	H25	1.089414
C10	H26	1.091392
C10	H24	1.089661
C11	H27	1.088918
C11	H28	1.091375
C11	H29	1.091427
C13	C18	1.517212
C13	H30	1.091575
C13	C17	1.515981
C14	C16	1.381099
C14	C15	1.386220
C15	H31	1.084896
C16	H32	1.085046
C17	H33	1.090378
C17	H35	1.088538
C17	H34	1.089525
C18	H38	1.089970
C18	H36	1.090421
C18	H37	1.089678
C19	C20	1.509924
C19	H40	1.089884
C19	H39	1.092235
C20	H43	1.089291
C20	H41	1.090190
C20	H42	1.089564

Total SCF energy

	Value	Units
Total Energy	-1584.17396921	Eh
Nuclear Repulsion	2018.43291505	Eh
Electronic Energy	-3602.60688426	Eh
One Electron Energy	-6185.62342645	Eh
Two Electron Energy	2583.01654219	Eh
Potential Energy	-3163.14908639	Eh
Kinetic Energy	1578.97511718	Eh
Virial Ratio	2.00329255
Dispersion correction	-0.021499790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.00312	9.26790	1.26478
y	11.22832	-11.18337	0.04495
z	0.58020	-1.04681	-0.46661
μ [Debye]			3.42851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17396921	Eh
Final Single Point Energy	-1584.195469
Nuclear Repulsion	2018.43291505	Eh
Dispersion correction	-0.021499790	Eh

Report data

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