Pyridaben_CONF5_gas

Title:	Pyridaben_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346122
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_CONF5_gas
Cl	-0.096691	-0.457625	-2.577708
S	-0.411633	-3.345588	-1.051749
O	-1.396065	1.659457	-1.112620
N	-2.340994	0.381931	0.536185
N	-2.565660	-0.795698	1.094604
C	3.017247	2.050031	0.238760
C	-2.945021	1.558026	1.242578
C	2.545118	0.607997	0.368193
C	4.550012	2.103041	0.259625
C	2.494934	2.606203	-1.093964
C	2.491969	2.936112	1.368038
C	-3.931091	2.268519	0.313002
C	-1.831658	2.500327	1.708413
C	-3.708962	1.072105	2.472733
C	2.963494	-0.342659	-0.565755
C	1.656889	0.184550	1.349446
C	1.540129	-2.031528	0.394975
C	2.467876	-1.630390	-0.561173
C	1.165236	-1.114088	1.365368
C	-1.592311	0.569620	-0.618867
C	0.858668	-3.355927	0.293404
C	-1.218888	-1.857002	-0.568616
C	-1.031894	-0.663286	-1.176931
C	-2.049841	-1.858533	0.585907
H	4.896277	3.133031	0.153871
H	4.946914	1.709712	1.196839
H	4.994310	1.528239	-0.553374
H	1.407130	2.545060	-1.149531
H	2.785400	3.652349	-1.212203
H	2.895295	2.057256	-1.947195
H	2.821033	2.589315	2.349476
H	2.864747	3.953565	1.241255
H	1.401822	2.991904	1.371689
H	-4.431133	3.064120	0.866573
H	-4.700496	1.577001	-0.033989
H	-3.448373	2.714827	-0.551225
H	-2.269499	3.301816	2.304328
H	-1.292236	2.953737	0.881915
H	-1.119565	1.970319	2.343530
H	-3.067775	0.568844	3.194531
H	-4.525430	0.397796	2.220202
H	-4.136930	1.948733	2.959835
H	3.665226	-0.063303	-1.341520
H	1.312719	0.871675	2.110034
H	2.773134	-2.323387	-1.336063
H	0.454151	-1.400905	2.131514
H	1.541516	-4.157821	0.008518
H	0.384271	-3.641290	1.232536
H	-2.277179	-2.788184	1.090975

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	1.696784
S2	C22	1.760956
S2	C21	1.850191
O3	C20	1.212456
N4	C20	1.389208
N4	N5	1.322542
N4	C7	1.499013
N5	C24	1.286258
C6	C9	1.533823
C6	C11	1.528504
C6	C10	1.535673
C6	C8	1.522866
C7	C14	1.527418
C7	C13	1.531179
C7	C12	1.530113
C8	C16	1.389646
C8	C15	1.396798
C9	H26	1.091150
C9	H25	1.091770
C9	H27	1.090305
C10	H29	1.092141
C10	H28	1.090937
C10	H30	1.090704
C11	H31	1.091683
C11	H33	1.091580
C11	H32	1.090985
C12	H36	1.085862
C12	H34	1.090625
C12	H35	1.091139
C13	H38	1.086120
C13	H37	1.090506
C13	H39	1.091494
C14	H42	1.090368
C14	H40	1.088754
C14	H41	1.088616
C15	H43	1.082718
C15	C18	1.379822
C16	H44	1.081244
C16	C19	1.388682
C17	C21	1.492896
C17	C19	1.387048
C17	C18	1.391347
C18	H45	1.083458
C19	H46	1.083921
C20	C23	1.464773
C21	H47	1.091089
C21	H48	1.090162
C22	C24	1.422466
C22	C23	1.352764
C24	H49	1.082140

Total SCF energy

	Value	Units
Total Energy	-1782.28307513	Eh
Nuclear Repulsion	2587.63639449	Eh
Electronic Energy	-4369.91946962	Eh
One Electron Energy	-7586.64745526	Eh
Two Electron Energy	3216.72798564	Eh
Potential Energy	-3559.07546504	Eh
Kinetic Energy	1776.79238990	Eh
Virial Ratio	2.00309022
Dispersion correction	-0.032285829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.11043	-8.03682	0.07360
y	28.45143	-28.74855	-0.29712
z	22.52223	-21.50829	1.01394
μ [Debye]			2.69211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28307513	Eh
Final Single Point Energy	-1782.31536096
Nuclear Repulsion	2587.63639449	Eh
Dispersion correction	-0.032285829	Eh

Report data

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