Pyridaben_CONF22_gas

Title:	Pyridaben_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346132
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25ClN2OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Pyridaben_CONF22_gas
Cl	-1.133399	-2.584703	2.254659
S	-0.357542	-3.309478	-0.848335
O	-2.192405	0.094918	2.493751
N	-2.152568	0.653311	0.269997
N	-1.875973	0.350865	-0.986187
C	3.050447	2.415554	-1.104168
C	-2.685702	2.035747	0.499686
C	2.647715	0.963631	-0.871080
C	4.242398	2.764016	-0.203042
C	3.453446	2.680075	-2.554685
C	1.864197	3.328301	-0.764621
C	-4.071958	1.956420	1.143661
C	-2.818062	2.756021	-0.840520
C	-1.705731	2.821057	1.374187
C	2.670369	0.000040	-1.876475
C	2.227358	0.552387	0.393091
C	1.846509	-1.702503	-0.376370
C	2.273556	-1.306138	-1.636273
C	1.835213	-0.752309	0.639175
C	-1.949293	-0.204377	1.344436
C	1.325532	-3.081418	-0.134591
C	-1.099451	-1.804507	-0.319345
C	-1.404349	-1.506537	0.964184
C	-1.380064	-0.798107	-1.284663
H	4.547768	3.801325	-0.354619
H	4.005414	2.644089	0.854454
H	5.099921	2.126701	-0.422822
H	4.318017	2.086301	-2.856185
H	2.638861	2.473269	-3.250871
H	3.725018	3.729554	-2.676924
H	0.993917	3.086564	-1.377423
H	1.566508	3.241812	0.280940
H	2.121727	4.374195	-0.943080
H	-4.754280	1.373423	0.523520
H	-4.481775	2.963780	1.225443
H	-4.048831	1.523860	2.139143
H	-1.863054	2.872097	-1.350020
H	-3.214367	3.751668	-0.639792
H	-3.504209	2.253508	-1.519909
H	-2.054219	3.850627	1.463923
H	-0.717262	2.846960	0.912992
H	-1.615071	2.410097	2.375376
H	2.994005	0.259491	-2.874801
H	2.196575	1.260449	1.212174
H	2.281093	-2.022421	-2.449683
H	1.508606	-1.031423	1.634065
H	1.924891	-3.839960	-0.640376
H	1.302497	-3.326211	0.926129
H	-1.160693	-0.971306	-2.328933

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.703286
S2	C22	1.759317
S2	C21	1.842330
O3	C20	1.212273
N4	N5	1.321354
N4	C20	1.389737
N4	C7	1.499373
N5	C24	1.286526
C6	C11	1.534793
C6	C10	1.528522
C6	C9	1.534341
C6	C8	1.524665
C7	C12	1.530589
C7	C14	1.530296
C7	C13	1.527241
C8	C15	1.392781
C8	C16	1.394256
C9	H25	1.091896
C9	H27	1.090788
C9	H26	1.090340
C10	H28	1.091308
C10	H30	1.090917
C10	H29	1.091326
C11	H32	1.090549
C11	H33	1.091817
C11	H31	1.091490
C12	H35	1.090602
C12	H34	1.090882
C12	H36	1.085646
C13	H37	1.088625
C13	H38	1.090258
C13	H39	1.088525
C14	H41	1.091074
C14	H42	1.086042
C14	H40	1.090647
C15	H43	1.081069
C15	C18	1.386095
C16	C19	1.384401
C16	H44	1.083142
C17	C19	1.390801
C17	C21	1.493747
C17	C18	1.388103
C18	H45	1.083861
C19	H46	1.083689
C20	C23	1.461908
C21	H48	1.088844
C21	H47	1.091071
C22	C24	1.422471
C22	C23	1.352478
C24	H49	1.081028

Total SCF energy

	Value	Units
Total Energy	-1782.28700568	Eh
Nuclear Repulsion	2531.61099877	Eh
Electronic Energy	-4313.89800444	Eh
One Electron Energy	-7474.20140748	Eh
Two Electron Energy	3160.30340304	Eh
Potential Energy	-3559.06724812	Eh
Kinetic Energy	1776.78024244	Eh
Virial Ratio	2.00309929
Dispersion correction	-0.030003532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.75219	-14.03133	0.72086
y	43.12682	-42.50432	0.62250
z	-12.78424	11.80393	-0.98031
μ [Debye]			3.47415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28700568	Eh
Final Single Point Energy	-1782.31700921
Nuclear Repulsion	2531.61099877	Eh
Dispersion correction	-0.030003532	Eh

Report data

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