Tebupirimfos_CONF69_gas

Title:	Tebupirimfos_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393115
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_CONF69_gas
S	1.611696	-0.585706	1.788820
P	1.828228	-0.254277	-0.082128
O	2.144593	1.236671	-0.533852
O	0.538396	-0.583163	-1.012155
O	2.934293	-1.087749	-0.863355
N	-3.006240	-1.019412	-0.790756
N	-2.463518	0.997862	0.278592
C	-4.811678	0.305154	0.141192
C	-5.530108	0.426782	-1.209029
C	-5.047165	1.569541	0.961959
C	-5.360496	-0.909014	0.899225
C	-3.335243	0.089196	-0.130069
C	2.935228	2.140484	0.272085
C	-0.752583	-0.322661	-0.666951
C	-1.732189	-1.225582	-1.050797
C	-1.181567	0.802017	0.014680
C	4.390171	1.715478	0.293724
C	2.736238	3.518266	-0.322304
C	3.178686	-2.471305	-0.564631
C	4.433633	-2.620666	0.261885
H	-5.387998	-0.467569	-1.814845
H	-5.163853	1.283741	-1.777341
H	-6.601641	0.565938	-1.054493
H	-6.116553	1.695843	1.139621
H	-4.548837	1.522772	1.930041
H	-4.682730	2.459982	0.451001
H	-6.429810	-0.785633	1.079806
H	-4.872898	-1.026013	1.868607
H	-5.215520	-1.828983	0.334664
H	2.536731	2.117212	1.291270
H	-1.465704	-2.129882	-1.589343
H	-0.490544	1.566643	0.351967
H	4.795526	1.643999	-0.715566
H	4.976838	2.450822	0.844676
H	4.524638	0.755644	0.791804
H	1.682786	3.795675	-0.341166
H	3.124091	3.570366	-1.339898
H	3.265411	4.257086	0.278935
H	2.325623	-2.912392	-0.043303
H	3.274615	-2.971436	-1.528265
H	4.646056	-3.678188	0.420861
H	5.293670	-2.177022	-0.239251
H	4.313539	-2.151478	1.237860

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	1.912375
P2	O4	1.623817
P2	O5	1.590085
P2	O3	1.589675
O3	C13	1.446207
O4	C14	1.361490
O5	C19	1.436381
N6	C12	1.331827
N6	C15	1.316561
N7	C16	1.323406
N7	C12	1.323851
C8	C9	1.534285
C8	C10	1.525709
C8	C12	1.516602
C8	C11	1.532977
C9	H22	1.091559
C9	H23	1.091526
C9	H21	1.089528
C10	H26	1.089393
C10	H24	1.091378
C10	H25	1.089817
C11	H29	1.089078
C11	H27	1.091451
C11	H28	1.091395
C13	C17	1.515902
C13	H30	1.094568
C13	C18	1.513664
C14	C15	1.386446
C14	C16	1.383311
C15	H31	1.085728
C16	H32	1.084402
C17	H35	1.089700
C17	H34	1.090164
C17	H33	1.089995
C18	H37	1.090249
C18	H36	1.089529
C18	H38	1.089664
C19	H39	1.092729
C19	H40	1.089919
C19	C20	1.510076
C20	H41	1.090298
C20	H43	1.089535
C20	H42	1.089780

Total SCF energy

	Value	Units
Total Energy	-1584.17676510	Eh
Nuclear Repulsion	1992.38633437	Eh
Electronic Energy	-3576.56309948	Eh
One Electron Energy	-6133.35104404	Eh
Two Electron Energy	2556.78794456	Eh
Potential Energy	-3163.14663612	Eh
Kinetic Energy	1578.96987101	Eh
Virial Ratio	2.00329765
Dispersion correction	-0.020671506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.08555	8.42182	1.33627
y	6.67960	-6.65390	0.02570
z	1.62756	-2.04004	-0.41248
μ [Debye]			3.55527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1767651	Eh
Final Single Point Energy	-1584.19743661
Nuclear Repulsion	1992.38633437	Eh
Dispersion correction	-0.020671506	Eh

Report data

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