Pyridaben_CONF49_octanol

Title:	Pyridaben_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346030
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_CONF49_octanol
Cl	-1.104505	-1.969013	-2.359434
S	-0.364603	-3.452175	0.493835
O	-2.170151	0.684255	-1.918538
N	-2.301870	0.595078	0.366679
N	-2.063650	-0.029499	1.506365
C	3.300979	2.270368	0.442590
C	-2.941315	1.950661	0.492580
C	2.778386	0.854947	0.219497
C	3.588707	2.996470	-0.870763
C	2.253222	3.077869	1.218278
C	4.599558	2.211030	1.256155
C	-1.980035	3.020446	-0.024078
C	-3.230642	2.238684	1.962896
C	-4.271118	1.964861	-0.262067
C	2.571016	0.313684	-1.043984
C	2.477673	0.040720	1.317918
C	1.794372	-1.779165	-0.113103
C	2.082810	-0.979100	-1.207805
C	1.998223	-1.246463	1.159568
C	-1.982680	0.080088	-0.875655
C	1.265893	-3.165216	-0.309665
C	-1.130893	-1.882348	0.329443
C	-1.406466	-1.256732	-0.839254
C	-1.503698	-1.188668	1.512844
H	4.351547	2.489611	-1.464830
H	2.694840	3.103690	-1.488414
H	3.958024	4.002106	-0.661888
H	2.038558	2.643057	2.195751
H	2.604331	4.098741	1.385556
H	1.312089	3.137885	0.667704
H	4.452242	1.749500	2.233719
H	5.371291	1.642832	0.733144
H	4.987467	3.217844	1.427067
H	-1.790781	2.949545	-1.091801
H	-1.024559	2.970272	0.501197
H	-2.408933	4.004633	0.169094
H	-3.705353	3.218783	2.014144
H	-2.330034	2.277531	2.573451
H	-3.917381	1.517982	2.405242
H	-4.920230	1.155364	0.075927
H	-4.157597	1.888751	-1.339408
H	-4.782996	2.904910	-0.052464
H	2.781495	0.892740	-1.932778
H	2.620113	0.415492	2.324377
H	1.931458	-1.361874	-2.209754
H	1.774679	-1.842097	2.037296
H	1.202638	-3.415206	-1.367039
H	1.907687	-3.910577	0.165087
H	-1.322712	-1.627260	2.485286

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	1.705717
S2	C21	1.840238
S2	C22	1.754589
O3	C20	1.219741
N4	N5	1.321261
N4	C20	1.382205
N4	C7	1.504110
N5	C24	1.287346
C6	C9	1.528040
C6	C11	1.533531
C6	C10	1.533475
C6	C8	1.525218
C7	C13	1.525941
C7	C12	1.528213
C7	C14	1.529075
C8	C16	1.399972
C8	C15	1.390091
C9	H27	1.091480
C9	H25	1.091671
C9	H26	1.091782
C10	H30	1.092000
C10	H29	1.092446
C10	H28	1.091144
C11	H31	1.091029
C11	H33	1.092410
C11	H32	1.091770
C12	H36	1.090822
C12	H34	1.086681
C12	H35	1.091497
C13	H39	1.089354
C13	H37	1.090216
C13	H38	1.088752
C14	H41	1.085976
C14	H42	1.090708
C14	H40	1.091271
C15	C18	1.391572
C15	H43	1.081463
C16	H44	1.083376
C16	C19	1.382674
C17	C21	1.496350
C17	C18	1.386244
C17	C19	1.394639
C18	H45	1.083201
C19	H46	1.084047
C20	C23	1.456171
C21	H48	1.092178
C21	H47	1.088364
C22	C24	1.421483
C22	C23	1.353953
C24	H49	1.082018

Solvation input


CPCM Dielectric	-0.02219924Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1782.30760714	Eh
Nuclear Repulsion	2524.85679424	Eh
Electronic Energy	-4307.16440138	Eh
One Electron Energy	-7461.37900726	Eh
Two Electron Energy	3154.21460589	Eh
Potential Energy	-3559.04156965	Eh
Kinetic Energy	1776.73396251	Eh
Virial Ratio	2.00313702
Dispersion correction	-0.028865787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.80977	-13.95867	0.85110
y	39.05732	-38.76798	0.28934
z	14.67395	-13.16498	1.50898
μ [Debye]			4.46453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30760714	Eh
Final Single Point Energy	-1782.33647293
CPCM Dielectric	-0.02219924	Eh
Nuclear Repulsion	2524.85679424	Eh
Dispersion correction	-0.028865787	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License