Pyridaben_CONF54_octanol

Title:	Pyridaben_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346027
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_CONF54_octanol
Cl	0.252971	-0.787445	2.039738
S	-0.349828	-3.356929	0.101792
O	-1.440158	1.451255	1.406693
N	-2.771103	0.423009	-0.147799
N	-3.068322	-0.632664	-0.889386
C	3.656881	1.898843	0.092696
C	-3.629719	1.636831	-0.378659
C	2.976909	0.606294	-0.344762
C	4.047300	2.725914	-1.137722
C	2.671927	2.701378	0.953063
C	4.915825	1.641330	0.919022
C	-4.305592	2.052830	0.929114
C	-4.723991	1.298253	-1.387237
C	-2.772690	2.762300	-0.959302
C	1.813237	0.662292	-1.113549
C	3.441893	-0.657307	0.015438
C	1.571733	-1.739583	-1.064821
C	1.125441	-0.485034	-1.471609
C	2.749108	-1.808105	-0.331203
C	-1.735892	0.457221	0.764010
C	0.751963	-2.957031	-1.327628
C	-1.284021	-1.864564	0.106788
C	-0.998953	-0.797254	0.888992
C	-2.377946	-1.714509	-0.788109
H	4.532342	3.655611	-0.832010
H	4.746111	2.183190	-1.777203
H	3.181927	2.996443	-1.744625
H	3.127566	3.637483	1.283657
H	1.762073	2.955669	0.406893
H	2.375814	2.142979	1.843273
H	5.363248	2.591966	1.214559
H	4.701944	1.087311	1.835078
H	5.672151	1.088099	0.358904
H	-5.009739	2.858544	0.718782
H	-3.608102	2.416832	1.678393
H	-4.872314	1.223804	1.356187
H	-5.332711	2.193230	-1.518848
H	-5.381564	0.500461	-1.043170
H	-4.329719	1.021051	-2.363697
H	-2.278033	2.440277	-1.877367
H	-2.015675	3.124288	-0.268185
H	-3.417527	3.605264	-1.210788
H	1.417948	1.619043	-1.432875
H	4.349273	-0.763627	0.594521
H	0.222580	-0.400580	-2.066152
H	3.124124	-2.771756	-0.005456
H	0.134888	-2.854432	-2.220092
H	1.365450	-3.851797	-1.445091
H	-2.677620	-2.533891	-1.428534

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	1.700478
S2	C22	1.760652
S2	C21	1.848541
O3	C20	1.220083
N4	C20	1.379938
N4	N5	1.323909
N4	C7	1.504620
N5	C24	1.287348
C6	C9	1.533102
C6	C11	1.527766
C6	C10	1.534415
C6	C8	1.524603
C7	C12	1.529748
C7	C13	1.526203
C7	C14	1.529158
C8	C15	1.395816
C8	C16	1.393787
C9	H25	1.092274
C9	H26	1.091706
C9	H27	1.091049
C10	H29	1.091238
C10	H28	1.092333
C10	H30	1.091772
C11	H31	1.091439
C11	H33	1.091708
C11	H32	1.091715
C12	H36	1.091260
C12	H35	1.086466
C12	H34	1.090522
C13	H37	1.090342
C13	H38	1.089613
C13	H39	1.088929
C14	H42	1.090710
C14	H40	1.091434
C14	H41	1.087083
C15	H43	1.083326
C15	C18	1.384784
C16	C19	1.387244
C16	H44	1.081656
C17	C19	1.388921
C17	C21	1.491063
C17	C18	1.392317
C18	H45	1.084330
C19	H46	1.084145
C20	C23	1.460276
C21	H48	1.091224
C21	H47	1.089862
C22	C24	1.421277
C22	C23	1.353609
C24	H49	1.082283

Solvation input


CPCM Dielectric	-0.02408990Eh
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	-1782.30711658	Eh
Nuclear Repulsion	2530.64393256	Eh
Electronic Energy	-4312.95104914	Eh
One Electron Energy	-7473.27203519	Eh
Two Electron Energy	3160.32098605	Eh
Potential Energy	-3559.04202087	Eh
Kinetic Energy	1776.73490429	Eh
Virial Ratio	2.00313621
Dispersion correction	-0.029664799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.63589	-6.99451	-0.35862
y	29.94384	-30.32032	-0.37648
z	-12.40880	10.74705	-1.66175
μ [Debye]			4.42576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30711658	Eh
Final Single Point Energy	-1782.33678137
CPCM Dielectric	-0.0240899	Eh
Nuclear Repulsion	2530.64393256	Eh
Dispersion correction	-0.029664799	Eh

Report data

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