Pyridaben_CONF122_gas

Title:	Pyridaben_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346154
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_CONF122_gas
Cl	-1.852592	-2.321548	2.550115
S	-0.039728	-3.127863	0.126924
O	-3.355210	0.124562	2.091909
N	-2.576202	0.574401	-0.018605
N	-1.847920	0.236290	-1.064907
C	4.094254	2.252053	-0.591907
C	-3.355549	1.846827	-0.152912
C	3.370734	0.922286	-0.770155
C	4.255313	3.005068	-1.912550
C	3.286960	3.137815	0.366352
C	5.489243	2.001253	-0.005865
C	-2.920005	2.831277	0.935289
C	-4.852864	1.543581	-0.069187
C	-3.064328	2.477393	-1.513250
C	2.936611	0.455463	-2.004588
C	3.099284	0.121258	0.341595
C	1.963532	-1.519750	-1.007423
C	2.244899	-0.743096	-2.120645
C	2.410048	-1.071174	0.231776
C	-2.657993	-0.182023	1.148525
C	1.202937	-2.806569	-1.162889
C	-1.032344	-1.692040	0.077787
C	-1.813594	-1.366442	1.137624
C	-1.118178	-0.823090	-1.047997
H	4.765960	3.952796	-1.736865
H	4.852266	2.446030	-2.635127
H	3.292733	3.236684	-2.371822
H	3.778171	4.103801	0.498998
H	2.283369	3.321021	-0.019918
H	3.182422	2.687778	1.353818
H	6.089536	1.378864	-0.670962
H	6.018527	2.945318	0.138764
H	5.443905	1.501303	0.962168
H	-3.170579	2.489672	1.934959
H	-3.420152	3.786334	0.770953
H	-1.844753	3.009824	0.885623
H	-5.147059	1.160040	0.903138
H	-5.143103	0.820969	-0.833228
H	-5.414005	2.460494	-0.253464
H	-3.635698	3.403938	-1.574156
H	-3.367029	1.842191	-2.343640
H	-2.011823	2.723762	-1.643185
H	3.118861	1.028270	-2.903002
H	3.421089	0.437245	1.326202
H	1.911667	-1.066057	-3.100872
H	2.196222	-1.648248	1.122978
H	0.752237	-2.879294	-2.154175
H	1.868357	-3.668755	-1.067576
H	-0.567989	-1.014130	-1.956434

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	1.705544
S2	C21	1.819633
S2	C22	1.746221
O3	C20	1.212468
N4	N5	1.318886
N4	C20	1.393219
N4	C7	1.498162
N5	C24	1.286505
C6	C9	1.528748
C6	C11	1.533734
C6	C10	1.534457
C6	C8	1.524314
C7	C13	1.530007
C7	C12	1.530693
C7	C14	1.527397
C8	C16	1.396896
C8	C15	1.389320
C9	H25	1.090786
C9	H26	1.091327
C9	H27	1.091392
C10	H29	1.090855
C10	H28	1.091793
C10	H30	1.090207
C11	H33	1.090456
C11	H32	1.091933
C11	H31	1.090905
C12	H34	1.085735
C12	H36	1.091106
C12	H35	1.090544
C13	H37	1.085850
C13	H39	1.090673
C13	H38	1.090947
C14	H41	1.088420
C14	H42	1.088737
C14	H40	1.090256
C15	C18	1.388697
C15	H43	1.080958
C16	H44	1.082985
C16	C19	1.381666
C17	C21	1.502856
C17	C18	1.386226
C17	C19	1.391478
C18	H45	1.084524
C19	H46	1.083041
C20	C23	1.454640
C21	H48	1.093267
C21	H47	1.091360
C22	C23	1.356326
C22	C24	1.424721
C24	H49	1.079102

Total SCF energy

	Value	Units
Total Energy	-1782.28901403	Eh
Nuclear Repulsion	2430.76702369	Eh
Electronic Energy	-4213.05603772	Eh
One Electron Energy	-7272.45585833	Eh
Two Electron Energy	3059.39982061	Eh
Potential Energy	-3559.06219546	Eh
Kinetic Energy	1776.77318142	Eh
Virial Ratio	2.00310441
Dispersion correction	-0.025587341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.51162	-19.25859	1.25303
y	39.63873	-39.18174	0.45699
z	-17.80289	16.33878	-1.46411
μ [Debye]			5.03414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28901403	Eh
Final Single Point Energy	-1782.31460137
Nuclear Repulsion	2430.76702369	Eh
Dispersion correction	-0.025587341	Eh

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