Pyridaben_CONF46_gas

Title:	Pyridaben_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346124
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_CONF46_gas
Cl	-1.496749	-2.282262	-2.153551
S	-0.274729	-3.414653	0.688410
O	-2.644171	0.349786	-1.841023
N	-2.296062	0.587170	0.413291
N	-1.846803	0.113486	1.562417
C	3.295265	2.282088	0.335845
C	-2.908804	1.954508	0.472415
C	2.784306	0.853375	0.186544
C	4.424810	2.524664	-0.673652
C	2.145651	3.261775	0.064755
C	3.838112	2.560549	1.737394
C	-4.379891	1.874180	0.059786
C	-2.122495	2.909717	-0.428494
C	-2.836962	2.481204	1.904358
C	2.229203	0.437251	-1.022192
C	2.840171	-0.084832	1.215070
C	1.801710	-1.774738	-0.160335
C	1.743401	-0.847980	-1.194032
C	2.357117	-1.372958	1.047351
C	-2.220674	-0.094480	-0.795702
C	1.229671	-3.144666	-0.333809
C	-1.098820	-1.877135	0.476241
C	-1.586369	-1.407592	-0.694898
C	-1.278704	-1.039539	1.613027
H	4.800928	3.546216	-0.588770
H	5.259594	1.844284	-0.500120
H	4.092941	2.382697	-1.702505
H	1.324128	3.105684	0.766328
H	2.487288	4.293165	0.173162
H	1.743784	3.156827	-0.943276
H	4.188326	3.591838	1.799732
H	3.074410	2.430626	2.506232
H	4.684077	1.917702	1.986096
H	-4.509597	1.572009	-0.975221
H	-4.838912	2.856035	0.182130
H	-4.922112	1.176121	0.699328
H	-2.199678	2.654644	-1.480939
H	-1.067922	2.923479	-0.148163
H	-2.510861	3.920436	-0.298072
H	-3.386235	1.859328	2.608750
H	-3.288103	3.473762	1.911017
H	-1.813882	2.575809	2.264309
H	2.160706	1.126422	-1.854863
H	3.262328	0.180845	2.174250
H	1.306317	-1.128474	-2.144642
H	2.400217	-2.070247	1.876021
H	1.003038	-3.354137	-1.377514
H	1.914777	-3.917713	0.018804
H	-0.918335	-1.355431	2.582283

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	1.703158
S2	C21	1.838762
S2	C22	1.757300
O3	C20	1.212196
N4	C20	1.389962
N4	N5	1.321628
N4	C7	1.499520
N5	C24	1.286376
C6	C11	1.528582
C6	C10	1.534565
C6	C9	1.534210
C6	C8	1.524661
C7	C14	1.527426
C7	C12	1.529971
C7	C13	1.530472
C8	C16	1.393276
C8	C15	1.393679
C9	H27	1.090335
C9	H25	1.091897
C9	H26	1.090823
C10	H29	1.091894
C10	H30	1.090247
C10	H28	1.091544
C11	H33	1.091220
C11	H31	1.090914
C11	H32	1.091436
C12	H34	1.085988
C12	H35	1.090737
C12	H36	1.091011
C13	H37	1.085661
C13	H38	1.091283
C13	H39	1.090592
C14	H42	1.088672
C14	H41	1.090295
C14	H40	1.088393
C15	H43	1.083046
C15	C18	1.384685
C16	H44	1.081123
C16	C19	1.385907
C17	C21	1.494665
C17	C18	1.389536
C17	C19	1.388672
C18	H45	1.083226
C19	H46	1.083865
C20	C23	1.461769
C21	H48	1.091470
C21	H47	1.088375
C22	C24	1.423449
C22	C23	1.352679
C24	H49	1.081254

Total SCF energy

	Value	Units
Total Energy	-1782.28755056	Eh
Nuclear Repulsion	2519.94111324	Eh
Electronic Energy	-4302.22866380	Eh
One Electron Energy	-7450.94244908	Eh
Two Electron Energy	3148.71378528	Eh
Potential Energy	-3559.06599025	Eh
Kinetic Energy	1776.77843969	Eh
Virial Ratio	2.00310062
Dispersion correction	-0.028956108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.81483	-15.95390	0.86092
y	40.86075	-40.39473	0.46602
z	11.84104	-11.01493	0.82611
μ [Debye]			3.25591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28755056	Eh
Final Single Point Energy	-1782.31650667
Nuclear Repulsion	2519.94111324	Eh
Dispersion correction	-0.028956108	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License