Pyridaben_CONF114_gas

Title:	Pyridaben_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346160
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_CONF114_gas
Cl	-2.181473	-2.018128	-2.315585
S	-0.055054	-3.080421	-0.251306
O	-3.599298	0.336224	-1.370819
N	-2.523337	0.561463	0.641880
N	-1.631579	0.137207	1.516607
C	4.266711	2.221262	-0.259820
C	-3.314012	1.766779	1.051754
C	3.542174	0.912301	0.031739
C	5.382577	1.975472	-1.283173
C	3.260473	3.229098	-0.832064
C	4.896492	2.826569	0.994417
C	-2.820918	2.256741	2.411598
C	-4.790992	1.387385	1.178770
C	-3.109162	2.892885	0.035247
C	2.969296	0.186316	-1.014894
C	3.392111	0.396055	1.313072
C	2.141145	-1.501755	0.490885
C	2.284246	-0.993320	-0.796485
C	2.700999	-0.787509	1.538773
C	-2.769058	-0.058779	-0.580891
C	1.429448	-2.797727	0.760596
C	-1.004410	-1.649240	0.065791
C	-1.930067	-1.222519	-0.828328
C	-0.907447	-0.896928	1.271779
H	6.108136	1.251731	-0.909776
H	4.997716	1.598606	-2.230897
H	5.914569	2.904623	-1.495935
H	3.750862	4.179828	-1.050617
H	2.808537	2.872373	-1.758150
H	2.452795	3.421836	-0.124801
H	5.414400	3.751821	0.738427
H	4.149995	3.074995	1.750580
H	5.630292	2.157527	1.447143
H	-3.408892	3.135713	2.677036
H	-1.772148	2.548785	2.393868
H	-2.951976	1.516700	3.198733
H	-5.350004	2.247683	1.548512
H	-4.920997	0.576895	1.897532
H	-5.228251	1.087205	0.231019
H	-2.048377	3.120717	-0.079262
H	-3.601462	3.794233	0.402106
H	-3.522464	2.658265	-0.940617
H	3.049874	0.549800	-2.031797
H	3.807494	0.914813	2.165749
H	1.841748	-1.516414	-1.635160
H	2.600428	-1.152899	2.554803
H	2.061685	-3.650098	0.498029
H	1.199776	-2.909109	1.821609
H	-0.212473	-1.166297	2.052916

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	1.705325
S2	C21	1.818683
S2	C22	1.746455
O3	C20	1.212152
N4	N5	1.319232
N4	C20	1.392928
N4	C7	1.498649
N5	C24	1.285979
C6	C11	1.528441
C6	C9	1.533891
C6	C10	1.534833
C6	C8	1.524250
C7	C13	1.530210
C7	C14	1.530805
C7	C12	1.527213
C8	C15	1.396669
C8	C16	1.389548
C9	H26	1.090104
C9	H27	1.091606
C9	H25	1.090716
C10	H28	1.091849
C10	H29	1.090474
C10	H30	1.090739
C11	H31	1.090803
C11	H33	1.091348
C11	H32	1.091218
C12	H36	1.088310
C12	H35	1.088817
C12	H34	1.090304
C13	H39	1.086064
C13	H37	1.090558
C13	H38	1.091061
C14	H40	1.091002
C14	H41	1.090584
C14	H42	1.085438
C15	H43	1.082915
C15	C18	1.381498
C16	C19	1.389029
C16	H44	1.081069
C17	C21	1.502930
C17	C19	1.386237
C17	C18	1.391512
C18	H45	1.082962
C19	H46	1.084408
C20	C23	1.455823
C21	H47	1.093253
C21	H48	1.091285
C22	C23	1.355869
C22	C24	1.424704
C24	H49	1.079687

Total SCF energy

	Value	Units
Total Energy	-1782.28906117	Eh
Nuclear Repulsion	2426.30490900	Eh
Electronic Energy	-4208.59397016	Eh
One Electron Energy	-7263.55902057	Eh
Two Electron Energy	3054.96505041	Eh
Potential Energy	-3559.06506310	Eh
Kinetic Energy	1776.77600193	Eh
Virial Ratio	2.00310284
Dispersion correction	-0.025504270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.26743	-21.82870	1.43873
y	37.25106	-36.93131	0.31975
z	15.53651	-14.30371	1.23280
μ [Debye]			4.88395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28906117	Eh
Final Single Point Energy	-1782.31456544
Nuclear Repulsion	2426.304909	Eh
Dispersion correction	-0.025504270	Eh

Report data

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