Pyridaben_CONF202_water

Title:	Pyridaben_CONF202_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345957
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_CONF202_water
Cl	-2.311862	-2.346128	-1.930894
S	0.089192	-2.435127	0.035767
O	-4.316804	-0.373577	-1.229988
N	-3.301111	0.446941	0.657509
N	-2.288986	0.437602	1.503820
C	5.327869	1.887823	-0.745811
C	-4.402096	1.426768	0.969029
C	4.319658	0.866647	-0.230602
C	6.757842	1.351323	-0.725534
C	4.972825	2.263210	-2.189403
C	5.271422	3.144079	0.131820
C	-5.697202	0.668333	1.257089
C	-4.567982	2.413668	-0.186455
C	-4.032696	2.225277	2.215612
C	2.961253	1.195636	-0.173579
C	4.678856	-0.408003	0.193053
C	2.381653	-0.977974	0.705515
C	2.012268	0.298182	0.282607
C	3.727024	-1.314112	0.649316
C	-3.379081	-0.387819	-0.441900
C	1.389054	-1.975560	1.228166
C	-1.205127	-1.296434	0.275303
C	-2.254998	-1.282781	-0.589984
C	-1.294755	-0.366963	1.349119
H	7.085491	1.090789	0.282485
H	6.876436	0.470088	-1.358240
H	7.440174	2.115285	-1.101550
H	5.683091	2.997211	-2.575644
H	5.005665	1.391360	-2.845236
H	3.976595	2.700840	-2.264712
H	4.285099	3.609677	0.117969
H	5.518461	2.913982	1.169742
H	5.988345	3.886771	-0.224184
H	-6.460216	1.385655	1.560022
H	-5.563548	-0.035765	2.079194
H	-6.080903	0.127558	0.396575
H	-4.919118	1.951905	-1.104217
H	-3.631040	2.932319	-0.393819
H	-5.302146	3.165578	0.104114
H	-3.123543	2.810027	2.084894
H	-3.920081	1.601075	3.100174
H	-4.848862	2.922267	2.405670
H	2.628068	2.175805	-0.492098
H	5.712575	-0.724586	0.171819
H	0.974815	0.608297	0.301924
H	4.046971	-2.299750	0.966154
H	1.888131	-2.924263	1.430985
H	0.940879	-1.672095	2.173584
H	-0.523773	-0.285892	2.100559

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	1.712303
S2	C22	1.740477
S2	C21	1.822816
O3	C20	1.224994
N4	C7	1.506411
N4	N5	1.319366
N4	C20	1.382608
N5	C24	1.288314
C6	C9	1.527438
C6	C11	1.533493
C6	C10	1.533274
C6	C8	1.524707
C7	C12	1.528235
C7	C13	1.528605
C7	C14	1.525792
C8	C15	1.398839
C8	C16	1.390410
C9	H27	1.091148
C9	H25	1.091483
C9	H26	1.091310
C10	H29	1.091475
C10	H30	1.090718
C10	H28	1.091979
C11	H33	1.091929
C11	H32	1.091446
C11	H31	1.090782
C12	H34	1.090188
C12	H36	1.086346
C12	H35	1.090630
C13	H38	1.090807
C13	H39	1.090319
C13	H37	1.085730
C14	H40	1.088843
C14	H41	1.088467
C14	H42	1.089974
C15	C18	1.383511
C15	H43	1.083143
C16	H44	1.081319
C16	C19	1.391112
C17	C18	1.394228
C17	C19	1.387865
C17	C21	1.501198
C18	H45	1.082983
C19	H46	1.083621
C20	C23	1.444454
C21	H47	1.090986
C21	H48	1.089388
C22	C23	1.360565
C22	C24	1.423036
C24	H49	1.079652

Solvation input


CPCM Dielectric	-0.03335649Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1782.29923226	Eh
Nuclear Repulsion	2342.17408920	Eh
Electronic Energy	-4124.47332146	Eh
One Electron Energy	-7095.38404949	Eh
Two Electron Energy	2970.91072803	Eh
Potential Energy	-3559.01256554	Eh
Kinetic Energy	1776.71333328	Eh
Virial Ratio	2.00314395
Dispersion correction	-0.024233733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.14834	-22.99264	2.15570
y	34.38735	-33.44836	0.93899
z	10.22143	-7.96753	2.25390
μ [Debye]			8.27893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29923226	Eh
Final Single Point Energy	-1782.32346599
CPCM Dielectric	-0.03335649	Eh
Nuclear Repulsion	2342.1740892	Eh
Dispersion correction	-0.024233733	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License