Tebupirimfos_CONF180_gas

Title:	Tebupirimfos_CONF180_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393198
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_CONF180_gas
S	1.655778	0.197180	1.996340
P	1.780241	0.054808	0.090763
O	3.031476	0.718553	-0.624726
O	0.579199	0.759689	-0.745727
O	1.757746	-1.409831	-0.533266
N	-2.653806	-0.806287	-1.078575
N	-2.747833	0.783667	0.650796
C	-4.775261	-0.421044	0.088467
C	-5.551351	0.880639	-0.149070
C	-4.979932	-0.873615	1.538981
C	-5.286363	-1.500440	-0.861659
C	-3.300632	-0.141707	-0.131684
C	3.593318	1.976157	-0.181941
C	-0.726448	0.427777	-0.507358
C	-1.373200	-0.527532	-1.265714
C	-1.473281	1.066628	0.470676
C	4.867622	1.689858	0.584056
C	3.809729	2.827330	-1.414835
C	2.279488	-2.546133	0.169911
C	3.790180	-2.547324	0.229032
H	-6.616885	0.719739	0.023958
H	-5.432299	1.231327	-1.175872
H	-5.213881	1.670747	0.520572
H	-4.450991	-1.806312	1.743103
H	-4.625743	-0.122441	2.243723
H	-6.040448	-1.046797	1.730167
H	-6.347851	-1.675377	-0.677662
H	-4.761260	-2.445148	-0.723314
H	-5.168936	-1.212634	-1.905893
H	2.882231	2.474072	0.484957
H	-0.847729	-1.071444	-2.043995
H	-1.024512	1.819017	1.110586
H	5.327354	2.623023	0.910035
H	4.661430	1.091817	1.471319
H	5.587773	1.157716	-0.038959
H	4.217882	3.796850	-1.129384
H	2.873857	2.998230	-1.945609
H	4.513487	2.354571	-2.100741
H	1.851824	-2.578540	1.174389
H	1.910335	-3.408263	-0.383943
H	4.169338	-1.734470	0.848295
H	4.133238	-3.483275	0.670677
H	4.229256	-2.461550	-0.764155

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	1.914937
P2	O4	1.624523
P2	O3	1.586843
P2	O5	1.592195
O3	C13	1.446822
O4	C14	1.368101
O5	C19	1.434523
N6	C15	1.323887
N6	C12	1.325388
N7	C16	1.317950
N7	C12	1.331983
C8	C12	1.516913
C8	C9	1.533988
C8	C10	1.533200
C8	C11	1.526126
C9	H22	1.091548
C9	H21	1.091417
C9	H23	1.089301
C10	H24	1.091498
C10	H26	1.091439
C10	H25	1.089208
C11	H28	1.089654
C11	H29	1.089516
C11	H27	1.091428
C13	C18	1.513723
C13	C17	1.514123
C13	H30	1.094677
C14	C16	1.386521
C14	C15	1.380582
C15	H31	1.085210
C16	H32	1.084881
C17	H35	1.090844
C17	H33	1.090143
C17	H34	1.089681
C18	H36	1.089973
C18	H38	1.090524
C18	H37	1.089396
C19	C20	1.511849
C19	H40	1.089172
C19	H39	1.092210
C20	H42	1.090295
C20	H41	1.089945
C20	H43	1.089296

Total SCF energy

	Value	Units
Total Energy	-1584.17822012	Eh
Nuclear Repulsion	1996.39594299	Eh
Electronic Energy	-3580.57416312	Eh
One Electron Energy	-6141.46877274	Eh
Two Electron Energy	2560.89460962	Eh
Potential Energy	-3163.14641599	Eh
Kinetic Energy	1578.96819587	Eh
Virial Ratio	2.00329964
Dispersion correction	-0.020642031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.80495	7.05695	1.25200
y	-1.83657	1.80789	-0.02868
z	-0.98960	0.56660	-0.42300
μ [Debye]			3.35984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17822012	Eh
Final Single Point Energy	-1584.19886215
Nuclear Repulsion	1996.39594299	Eh
Dispersion correction	-0.020642031	Eh

Report data

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