Pyridaben_CONF135_octanol

Title:	Pyridaben_CONF135_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346071
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_CONF135_octanol
Cl	-1.188965	-2.507829	2.227318
S	-0.312709	-3.186470	-0.879338
O	-2.458001	0.073016	2.432760
N	-2.482828	0.598640	0.202246
N	-2.154323	0.315411	-1.045803
C	3.580806	2.322897	-1.002275
C	-3.180366	1.917254	0.405027
C	2.989542	0.944860	-0.725072
C	5.084579	2.182534	-1.269497
C	2.900533	2.931081	-2.234945
C	3.387854	3.281232	0.171552
C	-4.536466	1.694776	1.075781
C	-3.428201	2.571044	-0.951463
C	-2.282633	2.841812	1.226817
C	3.053073	-0.050871	-1.706366
C	2.378985	0.611000	0.479192
C	1.915876	-1.636441	-0.285382
C	2.522920	-1.310789	-1.497245
C	1.851741	-0.657466	0.696452
C	-2.182328	-0.212685	1.279680
C	1.320359	-2.986469	-0.057214
C	-1.149027	-1.733972	-0.351906
C	-1.506625	-1.453565	0.923973
C	-1.519077	-0.769060	-1.327545
H	5.604194	1.762799	-0.405801
H	5.291561	1.538932	-2.125931
H	5.527135	3.158730	-1.480629
H	3.310173	3.921710	-2.444641
H	3.047079	2.323774	-3.129306
H	1.825249	3.042646	-2.081720
H	3.878043	2.926751	1.080176
H	3.823119	4.252429	-0.071063
H	2.333073	3.447343	0.399772
H	-5.080533	2.639990	1.083484
H	-4.461486	1.353616	2.103876
H	-5.136256	0.976353	0.514557
H	-3.946294	3.512335	-0.767074
H	-4.063569	1.967662	-1.598437
H	-2.508814	2.801047	-1.486858
H	-1.309576	2.965170	0.748020
H	-2.125871	2.493616	2.244275
H	-2.747907	3.826673	1.284889
H	3.526272	0.157323	-2.658417
H	2.302761	1.336129	1.277891
H	2.585802	-2.053242	-2.284557
H	1.396918	-0.881100	1.654278
H	1.922257	-3.775650	-0.511888
H	1.226832	-3.215042	1.002918
H	-1.270532	-0.921161	-2.369354

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	1.706191
S2	C21	1.839239
S2	C22	1.757089
O3	C20	1.219514
N4	N5	1.321272
N4	C20	1.381815
N4	C7	1.505464
N5	C24	1.288019
C6	C9	1.533767
C6	C11	1.527582
C6	C10	1.533667
C6	C8	1.524933
C7	C13	1.526083
C7	C12	1.529188
C7	C14	1.528421
C8	C15	1.399448
C8	C16	1.390861
C9	H25	1.091855
C9	H27	1.092424
C9	H26	1.091121
C10	H29	1.090953
C10	H30	1.091861
C10	H28	1.092302
C11	H33	1.091898
C11	H32	1.091577
C11	H31	1.091577
C12	H35	1.085814
C12	H34	1.090641
C12	H36	1.091262
C13	H39	1.088495
C13	H37	1.090160
C13	H38	1.089191
C14	H40	1.091469
C14	H42	1.090781
C14	H41	1.086755
C15	H43	1.083357
C15	C18	1.382819
C16	H44	1.081454
C16	C19	1.390753
C17	C21	1.493076
C17	C19	1.387985
C17	C18	1.393974
C18	H45	1.083998
C19	H46	1.083654
C20	C23	1.457012
C21	H47	1.091703
C21	H48	1.088519
C22	C24	1.421219
C22	C23	1.354390
C24	H49	1.081793

Solvation input


CPCM Dielectric	-0.02177838Eh
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	-1782.30963748	Eh
Nuclear Repulsion	2477.66727635	Eh
Electronic Energy	-4259.97691383	Eh
One Electron Energy	-7366.74035009	Eh
Two Electron Energy	3106.76343626	Eh
Potential Energy	-3559.03486720	Eh
Kinetic Energy	1776.72522971	Eh
Virial Ratio	2.00314309
Dispersion correction	-0.027446245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.98308	-15.05984	0.92324
y	41.25974	-40.51649	0.74324
z	-12.69312	11.19401	-1.49911
μ [Debye]			4.85751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30963748	Eh
Final Single Point Energy	-1782.33708373
CPCM Dielectric	-0.02177838	Eh
Nuclear Repulsion	2477.66727635	Eh
Dispersion correction	-0.027446245	Eh

Report data

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