Tebupirimfos_CONF119_gas

Title:	Tebupirimfos_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393223
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_CONF119_gas
S	1.540534	-0.163578	1.661947
P	1.816261	-0.273790	-0.227189
O	2.167910	1.071282	-1.000347
O	0.543860	-0.794251	-1.092689
O	2.930997	-1.275244	-0.763063
N	-2.527640	1.027937	-0.506883
N	-2.893491	-1.265654	-0.155694
C	-4.761781	0.300209	0.099213
C	-5.564754	-0.976747	0.332657
C	-5.360487	1.073679	-1.081397
C	-4.812543	1.174964	1.358243
C	-3.308443	-0.007934	-0.206739
C	2.928438	2.139601	-0.393222
C	-0.745544	-0.495889	-0.761085
C	-1.260853	0.790996	-0.784227
C	-1.621623	-1.508418	-0.423485
C	4.394466	1.765570	-0.299369
C	2.689810	3.368750	-1.243696
C	3.213274	-2.512624	-0.093427
C	4.448395	-2.383275	0.766247
H	-5.552276	-1.629341	-0.540160
H	-6.604019	-0.719939	0.545020
H	-5.181035	-1.551125	1.174786
H	-5.337789	0.480273	-1.997258
H	-6.402728	1.323612	-0.875417
H	-4.819104	2.000519	-1.265788
H	-5.846371	1.432154	1.595521
H	-4.256000	2.101214	1.219679
H	-4.394610	0.653296	2.220843
H	2.531311	2.307108	0.612821
H	-0.636258	1.641564	-1.038890
H	-1.286544	-2.539787	-0.377748
H	4.962623	2.605654	0.100118
H	4.554210	0.919156	0.368314
H	4.801011	1.515547	-1.279326
H	3.202105	4.224590	-0.804758
H	1.629051	3.611424	-1.303619
H	3.069258	3.231080	-2.256655
H	2.360419	-2.829997	0.511484
H	3.354531	-3.250889	-0.882621
H	4.285825	-1.673624	1.576731
H	4.691163	-3.349079	1.209890
H	5.306768	-2.058027	0.179042

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	1.912330
P2	O4	1.624492
P2	O5	1.591448
P2	O3	1.590801
O3	C13	1.445098
O4	C14	1.364384
O5	C19	1.434992
N6	C15	1.318260
N6	C12	1.331454
N7	C16	1.322231
N7	C12	1.325387
C8	C9	1.526394
C8	C12	1.516822
C8	C11	1.533926
C8	C10	1.533149
C9	H23	1.089189
C9	H22	1.091385
C9	H21	1.089883
C10	H24	1.091534
C10	H26	1.089095
C10	H25	1.091403
C11	H29	1.091276
C11	H27	1.091443
C11	H28	1.089440
C13	C17	1.515898
C13	H30	1.094482
C13	C18	1.513624
C14	C16	1.380834
C14	C15	1.386417
C15	H31	1.085559
C16	H32	1.085399
C17	H34	1.089833
C17	H33	1.090015
C17	H35	1.090003
C18	H36	1.089759
C18	H38	1.090422
C18	H37	1.089812
C19	H39	1.092705
C19	H40	1.089870
C19	C20	1.510395
C20	H42	1.090199
C20	H41	1.089458
C20	H43	1.089679

Total SCF energy

	Value	Units
Total Energy	-1584.17667049	Eh
Nuclear Repulsion	1996.07568550	Eh
Electronic Energy	-3580.25235599	Eh
One Electron Energy	-6140.77154662	Eh
Two Electron Energy	2560.51919063	Eh
Potential Energy	-3163.14477918	Eh
Kinetic Energy	1578.96810869	Eh
Virial Ratio	2.00329871
Dispersion correction	-0.020826947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.65138	7.96339	1.31201
y	7.61891	-7.59676	0.02215
z	1.66888	-2.00526	-0.33638
μ [Debye]			3.44318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17667049	Eh
Final Single Point Energy	-1584.19749743
Nuclear Repulsion	1996.0756855	Eh
Dispersion correction	-0.020826947	Eh

Report data

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