Pyridaben_CONF57_octanol

Title:	Pyridaben_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346026
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_CONF57_octanol
Cl	-1.133058	-1.920963	2.662661
S	-0.196561	-3.414474	-0.016131
O	-2.420233	0.611868	2.124448
N	-2.271620	0.566428	-0.162471
N	-1.940499	-0.062523	-1.277291
C	3.342871	2.280499	-0.342609
C	-2.896601	1.921574	-0.343360
C	2.839170	0.857739	-0.557500
C	2.168980	3.252431	-0.519044
C	3.928056	2.484409	1.054150
C	4.430540	2.604214	-1.373966
C	-2.038104	2.980052	0.350994
C	-4.327190	1.903405	0.195639
C	-2.946491	2.261664	-1.830332
C	2.866073	-0.117874	0.438691
C	2.295209	0.493377	-1.789439
C	1.782768	-1.730740	-0.997182
C	2.346311	-1.386851	0.226036
C	1.773777	-0.772362	-2.005405
C	-2.086019	0.037101	1.100960
C	1.143915	-3.066925	-1.222131
C	-1.036239	-1.878237	-0.024303
C	-1.425162	-1.258588	1.115568
C	-1.364781	-1.212402	-1.238324
H	2.502518	4.284457	-0.387843
H	1.718113	3.178546	-1.509937
H	1.384923	3.062298	0.217029
H	4.274797	3.513881	1.161394
H	3.191323	2.309196	1.840525
H	4.783904	1.833433	1.242461
H	4.801857	3.620933	-1.227865
H	5.280169	1.924757	-1.282610
H	4.061587	2.538583	-2.398581
H	-1.011148	2.951468	-0.018475
H	-2.018202	2.877908	1.432725
H	-2.442107	3.967144	0.122427
H	-4.805740	2.856539	-0.033293
H	-4.377812	1.762711	1.272369
H	-4.913191	1.117311	-0.283755
H	-3.565399	1.572314	-2.403187
H	-1.957326	2.296608	-2.286576
H	-3.387248	3.254769	-1.923264
H	3.283413	0.103700	1.411633
H	2.255218	1.210573	-2.600372
H	2.363401	-2.107071	1.035828
H	1.342877	-1.012048	-2.970614
H	0.767195	-3.160231	-2.240159
H	1.843187	-3.889967	-1.059771
H	-1.144850	-1.662513	-2.196880

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	1.708087
S2	C21	1.836328
S2	C22	1.750757
O3	C20	1.220485
N4	N5	1.322136
N4	C20	1.382350
N4	C7	1.503244
N5	C24	1.286542
C6	C10	1.528056
C6	C9	1.534210
C6	C11	1.533464
C6	C8	1.524513
C7	C14	1.526183
C7	C13	1.528867
C7	C12	1.529549
C8	C15	1.394611
C8	C16	1.395108
C9	H25	1.092492
C9	H26	1.091150
C9	H27	1.092108
C10	H28	1.091578
C10	H29	1.091724
C10	H30	1.091653
C11	H32	1.091731
C11	H33	1.090995
C11	H31	1.092218
C12	H34	1.091771
C12	H36	1.090785
C12	H35	1.086725
C13	H38	1.087063
C13	H37	1.090818
C13	H39	1.091403
C14	H40	1.089226
C14	H41	1.089875
C14	H42	1.090486
C15	H43	1.081612
C15	C18	1.387688
C16	H44	1.083320
C16	C19	1.385867
C17	C21	1.498041
C17	C19	1.391073
C17	C18	1.390001
C18	H45	1.083869
C19	H46	1.083860
C20	C23	1.454564
C21	H48	1.092126
C21	H47	1.089498
C22	C23	1.354449
C22	C24	1.423068
C24	H49	1.081573

Solvation input


CPCM Dielectric	-0.02486384Eh
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	-1782.30902225	Eh
Nuclear Repulsion	2508.48158728	Eh
Electronic Energy	-4290.79060953	Eh
One Electron Energy	-7428.50294513	Eh
Two Electron Energy	3137.71233561	Eh
Potential Energy	-3559.03368886	Eh
Kinetic Energy	1776.72466660	Eh
Virial Ratio	2.00314306
Dispersion correction	-0.028305714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.82902	-13.84056	0.98846
y	39.08805	-38.84532	0.24273
z	-17.65991	15.29090	-2.36901
μ [Debye]			6.55379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30902225	Eh
Final Single Point Energy	-1782.33732797
CPCM Dielectric	-0.02486384	Eh
Nuclear Repulsion	2508.48158728	Eh
Dispersion correction	-0.028305714	Eh

Report data

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