Pyridaben_CONF105_octanol

Title:	Pyridaben_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346097
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_CONF105_octanol
Cl	-2.744385	-2.681279	-1.672047
S	0.013860	-2.770821	-0.243091
O	-4.359321	-0.379319	-0.936340
N	-2.880989	0.574258	0.535667
N	-1.724179	0.550235	1.167134
C	4.856768	2.138147	-0.395591
C	-3.783182	1.729223	0.875868
C	3.967848	0.932399	-0.111326
C	5.234748	2.244535	-1.871925
C	4.111199	3.416769	0.007187
C	6.147321	2.026072	0.425232
C	-3.084147	2.637537	1.883773
C	-5.066280	1.200837	1.517171
C	-4.072641	2.548983	-0.381808
C	3.539437	0.049977	-1.101135
C	3.538579	0.680360	1.192667
C	2.286220	-1.263606	0.491544
C	2.713922	-1.027805	-0.807982
C	2.716587	-0.393650	1.489459
C	-3.279367	-0.398947	-0.365957
C	1.426655	-2.441322	0.852513
C	-1.103027	-1.471316	0.068151
C	-2.303300	-1.447122	-0.570604
C	-0.871197	-0.394965	0.970550
H	5.869020	3.119082	-2.026926
H	5.794111	1.373496	-2.218926
H	4.360283	2.362251	-2.514725
H	3.187795	3.534641	-0.563155
H	3.850003	3.422509	1.066517
H	4.731845	4.295811	-0.180244
H	6.796965	2.881841	0.228968
H	5.952865	2.005319	1.498636
H	6.704484	1.122103	0.171607
H	-2.863784	2.135259	2.824902
H	-3.761326	3.463704	2.102163
H	-2.159127	3.063773	1.496823
H	-5.678596	0.619005	0.833586
H	-5.666392	2.045333	1.858098
H	-4.840370	0.584900	2.389455
H	-4.636837	3.438790	-0.099301
H	-4.659903	2.010188	-1.120201
H	-3.145901	2.883223	-0.851623
H	3.842742	0.189671	-2.129882
H	3.842287	1.333555	2.001654
H	2.399321	-1.682761	-1.612001
H	2.401139	-0.553927	2.514458
H	1.997606	-3.370240	0.772339
H	1.085183	-2.384927	1.886793
H	0.039871	-0.314073	1.543011

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	1.711980
S2	C21	1.817940
S2	C22	1.741557
O3	C20	1.221484
N4	N5	1.318157
N4	C20	1.385193
N4	C7	1.504537
N5	C24	1.288265
C6	C9	1.527661
C6	C10	1.533942
C6	C11	1.533570
C6	C8	1.524734
C7	C14	1.528902
C7	C13	1.528660
C7	C12	1.526289
C8	C15	1.393530
C8	C16	1.395777
C9	H26	1.091790
C9	H25	1.091402
C9	H27	1.091668
C10	H30	1.092267
C10	H29	1.091071
C10	H28	1.091723
C11	H32	1.091073
C11	H31	1.092198
C11	H33	1.091749
C12	H36	1.089527
C12	H35	1.090329
C12	H34	1.089296
C13	H37	1.086622
C13	H38	1.090660
C13	H39	1.091464
C14	H42	1.091462
C14	H40	1.090818
C14	H41	1.086463
C15	H43	1.081586
C15	C18	1.388894
C16	C19	1.384649
C16	H44	1.083218
C17	C21	1.502054
C17	C19	1.392075
C17	C18	1.388272
C18	H45	1.083692
C19	H46	1.084352
C20	C23	1.446810
C21	H47	1.093298
C21	H48	1.090651
C22	C23	1.359871
C22	C24	1.423587
C24	H49	1.079027

Solvation input


CPCM Dielectric	-0.02534890Eh
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	-1782.31289674	Eh
Nuclear Repulsion	2371.21318159	Eh
Electronic Energy	-4153.52607833	Eh
One Electron Energy	-7153.56755624	Eh
Two Electron Energy	3000.04147791	Eh
Potential Energy	-3559.02169074	Eh
Kinetic Energy	1776.70879400	Eh
Virial Ratio	2.00315420
Dispersion correction	-0.024510871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.55776	-25.11635	2.44141
y	39.36015	-38.43881	0.92134
z	11.39895	-9.69962	1.69932
μ [Debye]			7.91519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.31289674	Eh
Final Single Point Energy	-1782.33740761
CPCM Dielectric	-0.0253489	Eh
Nuclear Repulsion	2371.21318159	Eh
Dispersion correction	-0.024510871	Eh

Report data

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