Pyridaben_CONF71_gas

Title:	Pyridaben_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346115
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_CONF71_gas
Cl	0.315011	-0.262343	-2.282306
S	-0.335780	-3.258698	-1.119309
O	-1.387856	1.737179	-1.101953
N	-2.657838	0.352441	0.209400
N	-2.961278	-0.857208	0.650197
C	3.479610	1.857935	0.558510
C	-3.471776	1.473254	0.782932
C	2.862786	0.465084	0.565716
C	3.885482	2.258558	1.981876
C	4.721740	1.936607	-0.328945
C	2.435926	2.846190	0.018487
C	-2.553613	2.436899	1.539167
C	-4.492486	0.907611	1.768557
C	-4.230778	2.183920	-0.339770
C	1.734652	0.212094	1.345158
C	3.345161	-0.583159	-0.213156
C	1.557422	-2.039340	0.497301
C	1.096249	-1.014540	1.317184
C	2.700986	-1.809164	-0.253691
C	-1.655857	0.620228	-0.716394
C	0.775918	-3.301859	0.353987
C	-1.230003	-1.800989	-0.699633
C	-0.930479	-0.568432	-1.172907
C	-2.303328	-1.880712	0.231136
H	3.036979	2.266258	2.666513
H	4.630904	1.572883	2.387466
H	4.315655	3.262066	1.986529
H	5.133142	2.946503	-0.298963
H	5.507799	1.256383	0.004089
H	4.495524	1.712305	-1.372578
H	2.858317	3.851148	-0.046111
H	2.092752	2.555878	-0.975125
H	1.554023	2.900681	0.657446
H	-3.161196	3.204205	2.020169
H	-1.840461	2.934000	0.888323
H	-2.006297	1.911190	2.323616
H	-5.063955	1.746752	2.166304
H	-4.027556	0.392360	2.607135
H	-5.192410	0.220074	1.297355
H	-4.862218	1.479845	-0.883394
H	-3.571229	2.678530	-1.046151
H	-4.883387	2.940990	0.096544
H	1.326678	0.992002	1.976053
H	4.225364	-0.447974	-0.825874
H	0.215156	-1.170260	1.929662
H	3.079644	-2.587279	-0.905987
H	1.416259	-4.166576	0.173724
H	0.176881	-3.512877	1.240239
H	-2.609406	-2.840365	0.626479

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	1.695789
S2	C22	1.760874
S2	C21	1.846168
O3	C20	1.211635
N4	C20	1.390241
N4	N5	1.322735
N4	C7	1.499218
N5	C24	1.286884
C6	C11	1.535431
C6	C9	1.533363
C6	C10	1.528611
C6	C8	1.523338
C7	C13	1.527500
C7	C12	1.530858
C7	C14	1.530225
C8	C15	1.394353
C8	C16	1.392171
C9	H26	1.091012
C9	H27	1.091833
C9	H25	1.090296
C10	H30	1.091171
C10	H28	1.090890
C10	H29	1.091561
C11	H33	1.090409
C11	H31	1.092029
C11	H32	1.090557
C12	H35	1.085953
C12	H36	1.091460
C12	H34	1.090540
C13	H37	1.090384
C13	H38	1.088511
C13	H39	1.088408
C14	H41	1.085642
C14	H42	1.090607
C14	H40	1.090855
C15	H43	1.082926
C15	C18	1.383102
C16	H44	1.080951
C16	C19	1.385530
C17	C21	1.491724
C17	C18	1.391080
C17	C19	1.387339
C18	H45	1.084298
C19	H46	1.083667
C20	C23	1.465432
C21	H47	1.090994
C21	H48	1.090329
C22	C23	1.353846
C22	C24	1.422924
C24	H49	1.082088

Total SCF energy

	Value	Units
Total Energy	-1782.28436214	Eh
Nuclear Repulsion	2545.68633397	Eh
Electronic Energy	-4327.97069611	Eh
One Electron Energy	-7502.80938971	Eh
Two Electron Energy	3174.83869360	Eh
Potential Energy	-3559.07420743	Eh
Kinetic Energy	1776.78984529	Eh
Virial Ratio	2.00309238
Dispersion correction	-0.030230435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.00697	-6.06613	-0.05915
y	25.94183	-26.28321	-0.34138
z	21.63009	-20.69628	0.93381
μ [Debye]			2.53166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28436214	Eh
Final Single Point Energy	-1782.31459258
Nuclear Repulsion	2545.68633397	Eh
Dispersion correction	-0.030230435	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License