Pyridaben_CONF131_gas

Title:	Pyridaben_CONF131_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346148
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_CONF131_gas
Cl	-1.850963	-2.730691	-1.573510
S	-0.053002	-3.348613	1.098076
O	-2.858980	-0.021467	-1.577387
N	-2.027542	0.632436	0.457161
N	-1.352310	0.367848	1.562375
C	3.126709	2.356807	-0.168894
C	-2.526641	2.040483	0.326700
C	2.673416	0.902458	-0.219796
C	2.677259	3.147246	-1.397919
C	2.527126	3.022384	1.077176
C	4.658218	2.416414	-0.096262
C	-4.050822	2.043937	0.186537
C	-1.850576	2.705972	-0.874612
C	-2.157949	2.826982	1.582849
C	3.037521	0.023209	0.804719
C	1.886478	0.390588	-1.243647
C	1.824364	-1.793854	-0.213749
C	2.621347	-1.293433	0.812920
C	1.468409	-0.934471	-1.241576
C	-2.241258	-0.281974	-0.567405
C	1.281473	-3.183753	-0.163896
C	-0.917015	-1.848079	0.789335
C	-1.638109	-1.591541	-0.325459
C	-0.823679	-0.791678	1.738031
H	3.030919	4.176654	-1.325025
H	3.079067	2.730474	-2.323020
H	1.589941	3.186498	-1.488155
H	1.436174	2.988226	1.054759
H	2.850593	2.535226	1.997614
H	2.829353	4.070034	1.136746
H	4.998178	3.453382	-0.060656
H	5.049080	1.916240	0.790141
H	5.112056	1.943889	-0.968484
H	-4.518281	1.551533	1.040452
H	-4.390360	1.559795	-0.723750
H	-4.402082	3.076299	0.169545
H	-2.140670	3.756799	-0.910657
H	-2.130691	2.248997	-1.819365
H	-0.763694	2.666816	-0.774105
H	-1.082005	2.892797	1.736883
H	-2.601623	2.407687	2.484184
H	-2.541921	3.840185	1.460339
H	3.653735	0.374368	1.623325
H	1.575569	1.020257	-2.065803
H	2.903412	-1.939083	1.636598
H	0.845859	-1.294167	-2.052385
H	0.900827	-3.503225	-1.132648
H	2.032049	-3.907478	0.157558
H	-0.268760	-0.933342	2.654905

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	1.703115
S2	C22	1.758818
S2	C21	1.844065
O3	C20	1.212233
N4	C20	1.389804
N4	N5	1.321909
N4	C7	1.499572
N5	C24	1.286393
C6	C11	1.534389
C6	C9	1.528824
C6	C10	1.534661
C6	C8	1.524204
C7	C12	1.530616
C7	C14	1.527228
C7	C13	1.530716
C8	C16	1.389084
C8	C15	1.398314
C9	H25	1.090903
C9	H27	1.091762
C9	H26	1.091311
C10	H30	1.091998
C10	H28	1.091717
C10	H29	1.090486
C11	H33	1.090880
C11	H31	1.091853
C11	H32	1.090256
C12	H35	1.085496
C12	H36	1.090616
C12	H34	1.090940
C13	H38	1.086208
C13	H39	1.092221
C13	H37	1.090730
C14	H40	1.088905
C14	H42	1.090424
C14	H41	1.088604
C15	H43	1.083120
C15	C18	1.380874
C16	C19	1.389449
C16	H44	1.081244
C17	C19	1.386244
C17	C21	1.492995
C17	C18	1.392714
C18	H45	1.083914
C19	H46	1.083679
C20	C23	1.461948
C21	H47	1.088776
C21	H48	1.091089
C22	C24	1.422926
C22	C23	1.352240
C24	H49	1.081047

Total SCF energy

	Value	Units
Total Energy	-1782.28668554	Eh
Nuclear Repulsion	2547.69923118	Eh
Electronic Energy	-4329.98591672	Eh
One Electron Energy	-7506.36356439	Eh
Two Electron Energy	3176.37764768	Eh
Potential Energy	-3559.06259946	Eh
Kinetic Energy	1776.77591392	Eh
Virial Ratio	2.00310156
Dispersion correction	-0.030745873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.67098	-17.64359	1.02739
y	43.71957	-43.07369	0.64589
z	4.56069	-3.92897	0.63172
μ [Debye]			3.47750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28668554	Eh
Final Single Point Energy	-1782.31743141
Nuclear Repulsion	2547.69923118	Eh
Dispersion correction	-0.030745873	Eh

Report data

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