Pyridaben_CONF137_octanol

Title:	Pyridaben_CONF137_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346069
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_CONF137_octanol
Cl	-1.301990	-2.363836	2.330432
S	-0.240554	-3.226101	-0.670215
O	-2.639537	0.189084	2.291735
N	-2.548697	0.565961	0.033034
N	-2.152979	0.204392	-1.174291
C	3.697348	2.280264	-0.974137
C	-3.278936	1.880522	0.108469
C	3.064060	0.934012	-0.637881
C	5.215238	2.103302	-1.105681
C	3.131686	2.795296	-2.303536
C	3.425736	3.331880	0.100425
C	-4.666820	1.673807	0.716568
C	-3.461258	2.439169	-1.299588
C	-2.444226	2.874902	0.915221
C	2.363778	0.698822	0.540672
C	3.185247	-0.135574	-1.532173
C	1.940014	-1.601853	-0.073738
C	1.812213	-0.547151	0.819380
C	2.631734	-1.373801	-1.262285
C	-2.292724	-0.164874	1.177283
C	1.336585	-2.934122	0.227448
C	-1.138903	-1.765288	-0.289722
C	-1.570718	-1.408133	0.943385
C	-1.482043	-0.880971	-1.348276
H	5.656884	1.750159	-0.171597
H	5.479152	1.389756	-1.887881
H	5.689648	3.054396	-1.358290
H	3.341797	2.118556	-3.133046
H	2.049466	2.929340	-2.250063
H	3.573865	3.762156	-2.553976
H	2.358592	3.522724	0.230877
H	3.838950	3.049382	1.070537
H	3.891305	4.277462	-0.183597
H	-5.221618	0.909122	0.170300
H	-5.225937	2.606421	0.633467
H	-4.643345	1.399403	1.766807
H	-4.000666	3.381934	-1.205939
H	-4.052722	1.784025	-1.937732
H	-2.517192	2.648514	-1.799484
H	-1.451906	2.995159	0.477147
H	-2.329077	2.591539	1.957993
H	-2.934185	3.849080	0.892264
H	2.237814	1.484852	1.272771
H	3.727305	-0.004842	-2.460978
H	1.289785	-0.693922	1.757396
H	2.744973	-2.176749	-1.981710
H	1.970863	-3.750738	-0.123019
H	1.181616	-3.076907	1.295276
H	-1.179765	-1.098771	-2.363957

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	1.705720
S2	C22	1.756639
S2	C21	1.838047
O3	C20	1.219659
N4	N5	1.320969
N4	C20	1.381647
N4	C7	1.505659
N5	C24	1.287804
C6	C9	1.533822
C6	C11	1.527859
C6	C10	1.533797
C6	C8	1.525292
C7	C13	1.525763
C7	C12	1.529293
C7	C14	1.528523
C8	C16	1.399449
C8	C15	1.390934
C9	H25	1.091913
C9	H27	1.092454
C9	H26	1.091162
C10	H28	1.090968
C10	H29	1.091800
C10	H30	1.092273
C11	H31	1.091895
C11	H33	1.091581
C11	H32	1.091636
C12	H36	1.085749
C12	H35	1.090544
C12	H34	1.091308
C13	H39	1.088569
C13	H37	1.090200
C13	H38	1.089161
C14	H40	1.091361
C14	H42	1.090692
C14	H41	1.086705
C15	H43	1.081517
C15	C18	1.390809
C16	H44	1.083327
C16	C19	1.382904
C17	C18	1.387944
C17	C21	1.493245
C17	C19	1.393961
C18	H45	1.083673
C19	H46	1.084030
C20	C23	1.456604
C21	H47	1.091786
C21	H48	1.088421
C22	C24	1.421372
C22	C23	1.354465
C24	H49	1.081858

Solvation input


CPCM Dielectric	-0.02181579Eh
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	-1782.30980379	Eh
Nuclear Repulsion	2469.37973293	Eh
Electronic Energy	-4251.68953672	Eh
One Electron Energy	-7350.15825226	Eh
Two Electron Energy	3098.46871554	Eh
Potential Energy	-3559.03602326	Eh
Kinetic Energy	1776.72621947	Eh
Virial Ratio	2.00314263
Dispersion correction	-0.027180945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.73043	-15.71581	1.01462
y	40.30300	-39.64840	0.65460
z	-14.62240	13.13476	-1.48765
μ [Debye]			4.87007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30980379	Eh
Final Single Point Energy	-1782.33698474
CPCM Dielectric	-0.02181579	Eh
Nuclear Repulsion	2469.37973293	Eh
Dispersion correction	-0.027180945	Eh

Report data

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