Tebupirimfos_CONF146_gas

Title:	Tebupirimfos_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393205
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_CONF146_gas
S	2.199732	-0.228160	1.967718
P	2.093890	-0.437900	0.066621
O	1.978985	0.876344	-0.817582
O	0.821623	-1.298839	-0.475905
O	3.274395	-1.224937	-0.649154
N	-2.418636	-0.553292	0.943961
N	-2.293807	0.348635	-1.223357
C	-4.351024	0.645719	0.023159
C	-5.188007	0.033445	-1.106951
C	-4.305207	2.169186	-0.148876
C	-4.982119	0.301226	1.369026
C	-2.935382	0.110096	-0.080325
C	2.125109	2.220072	-0.299979
C	-0.444310	-0.805851	-0.322002
C	-1.179929	-1.008781	0.830039
C	-1.061952	-0.103127	-1.345007
C	2.777356	3.038276	-1.393776
C	0.766233	2.748789	0.111080
C	4.005704	-2.267210	0.011421
C	3.191054	-3.526802	0.202717
H	-5.245161	-1.052672	-1.014594
H	-4.768478	0.268776	-2.084241
H	-6.207429	0.421944	-1.071565
H	-3.716421	2.640043	0.640589
H	-3.870960	2.447503	-1.108378
H	-5.314037	2.583156	-0.100059
H	-4.420917	0.723278	2.202104
H	-5.039212	-0.775331	1.527037
H	-5.996784	0.701642	1.408892
H	2.778396	2.187408	0.576572
H	-0.761533	-1.548413	1.672952
H	-0.542245	0.088526	-2.278360
H	2.149509	3.080542	-2.284545
H	2.935062	4.058927	-1.045607
H	3.745566	2.624964	-1.674466
H	0.072963	2.760628	-0.731103
H	0.862395	3.769604	0.481996
H	0.334185	2.146419	0.910235
H	4.862947	-2.453309	-0.634104
H	4.376109	-1.897420	0.970469
H	3.833504	-4.312976	0.600140
H	2.378932	-3.376939	0.913626
H	2.769430	-3.877271	-0.738300

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	1.915558
P2	O5	1.589136
P2	O4	1.629176
P2	O3	1.588161
O3	C13	1.447367
O4	C14	1.367227
O5	C19	1.434401
N6	C12	1.325244
N6	C15	1.324705
N7	C12	1.332307
N7	C16	1.317708
C8	C11	1.525881
C8	C10	1.533834
C8	C12	1.517117
C8	C9	1.533809
C9	H22	1.089257
C9	H21	1.091534
C9	H23	1.091515
C10	H25	1.089346
C10	H26	1.091555
C10	H24	1.091618
C11	H27	1.089539
C11	H29	1.091544
C11	H28	1.089588
C13	H30	1.093706
C13	C18	1.514944
C13	C17	1.513696
C14	C16	1.386305
C14	C15	1.381852
C15	H31	1.084786
C16	H32	1.085345
C17	H34	1.089872
C17	H35	1.089516
C17	H33	1.090618
C18	H36	1.090888
C18	H37	1.090362
C18	H38	1.090029
C19	H39	1.089129
C19	H40	1.092574
C19	C20	1.512224
C20	H41	1.090301
C20	H42	1.089675
C20	H43	1.089086

Total SCF energy

	Value	Units
Total Energy	-1584.17734493	Eh
Nuclear Repulsion	2032.67865367	Eh
Electronic Energy	-3616.85599860	Eh
One Electron Energy	-6213.96295347	Eh
Two Electron Energy	2597.10695487	Eh
Potential Energy	-3163.14000281	Eh
Kinetic Energy	1578.96265788	Eh
Virial Ratio	2.00330260
Dispersion correction	-0.021995589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.55703	17.36764	0.81061
y	10.63497	-10.52044	0.11453
z	-2.92518	2.42542	-0.49977
μ [Debye]			2.43796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17734493	Eh
Final Single Point Energy	-1584.19934052
Nuclear Repulsion	2032.67865367	Eh
Dispersion correction	-0.021995589	Eh

Report data

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