Pyridaben_CONF37_octanol

Title:	Pyridaben_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346034
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_CONF37_octanol
Cl	-1.082293	-2.120711	-2.216997
S	-0.384809	-3.478419	0.708237
O	-2.075065	0.578645	-1.907508
N	-2.248811	0.590251	0.377179
N	-2.062068	0.001988	1.545652
C	3.127276	2.323966	0.225950
C	-2.838824	1.972925	0.435602
C	2.636784	0.880002	0.178189
C	4.610195	2.348954	-0.165168
C	2.331815	3.185945	-0.761435
C	2.977933	2.939991	1.616928
C	-4.153696	2.004139	-0.344470
C	-1.826081	2.982599	-0.103437
C	-3.143534	2.334362	1.886405
C	2.323518	0.148077	1.324092
C	2.515284	0.222067	-1.045646
C	1.758161	-1.808763	0.022373
C	1.896661	-1.170043	1.249778
C	2.075937	-1.090658	-1.125029
C	-1.926695	0.013157	-0.836670
C	1.257837	-3.215829	-0.085034
C	-1.145578	-1.916348	0.464649
C	-1.390129	-1.336471	-0.734139
C	-1.534987	-1.170631	1.610337
H	4.996023	3.371031	-0.146224
H	5.213099	1.753622	0.523648
H	4.770266	1.955786	-1.170842
H	1.263846	3.172911	-0.534505
H	2.667705	4.223988	-0.710656
H	2.454936	2.860516	-1.795057
H	3.307504	3.980322	1.595172
H	1.940700	2.934202	1.958763
H	3.583070	2.429500	2.368076
H	-4.838797	1.235371	0.016926
H	-4.025581	1.875492	-1.415301
H	-4.633353	2.970883	-0.185976
H	-2.235527	3.987943	0.005158
H	-1.589005	2.836808	-1.153897
H	-0.899288	2.942085	0.471733
H	-3.573649	3.336401	1.887148
H	-2.254040	2.358499	2.514103
H	-3.870554	1.664100	2.343726
H	2.404733	0.601097	2.302908
H	2.758985	0.736217	-1.967162
H	1.655120	-1.698459	2.165107
H	1.981141	-1.559328	-2.097048
H	1.215813	-3.538943	-1.123618
H	1.903876	-3.915633	0.449592
H	-1.393152	-1.577390	2.602852

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	1.705480
S2	C21	1.842965
S2	C22	1.754472
O3	C20	1.220035
N4	N5	1.321460
N4	C20	1.382109
N4	C7	1.504432
N5	C24	1.287258
C6	C11	1.528597
C6	C9	1.533834
C6	C10	1.533198
C6	C8	1.525744
C7	C14	1.525881
C7	C13	1.528284
C7	C12	1.529175
C8	C16	1.394781
C8	C15	1.395329
C9	H27	1.091597
C9	H25	1.092641
C9	H26	1.091962
C10	H30	1.090613
C10	H28	1.091891
C10	H29	1.092215
C11	H32	1.092125
C11	H31	1.091503
C11	H33	1.091336
C12	H35	1.086113
C12	H36	1.090773
C12	H34	1.091318
C13	H37	1.090942
C13	H38	1.086704
C13	H39	1.091516
C14	H42	1.089473
C14	H40	1.090450
C14	H41	1.088938
C15	H43	1.081621
C15	C18	1.387505
C16	H44	1.083020
C16	C19	1.386569
C17	C21	1.497229
C17	C19	1.390391
C17	C18	1.390564
C18	H45	1.084155
C19	H46	1.083263
C20	C23	1.455992
C21	H48	1.092207
C21	H47	1.088497
C22	C24	1.421385
C22	C23	1.353941
C24	H49	1.081969

Solvation input


CPCM Dielectric	-0.02232522Eh
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	-1782.30687597	Eh
Nuclear Repulsion	2540.79951531	Eh
Electronic Energy	-4323.10639128	Eh
One Electron Energy	-7493.31261279	Eh
Two Electron Energy	3170.20622151	Eh
Potential Energy	-3559.03582119	Eh
Kinetic Energy	1776.72894521	Eh
Virial Ratio	2.00313944
Dispersion correction	-0.029581732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.43068	-13.59894	0.83175
y	40.33852	-39.98061	0.35791
z	11.57646	-10.13434	1.44213
μ [Debye]			4.32825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30687597	Eh
Final Single Point Energy	-1782.33645771
CPCM Dielectric	-0.02232522	Eh
Nuclear Repulsion	2540.79951531	Eh
Dispersion correction	-0.029581732	Eh

Report data

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