Pyridaben_CONF60_octanol

Title:	Pyridaben_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346022
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_CONF60_octanol
Cl	-1.202763	-2.138431	2.813519
S	-0.146165	-3.447590	0.100083
O	-2.409611	0.460555	2.396495
N	-2.099708	0.591022	0.128402
N	-1.757174	0.020068	-1.013786
C	3.094215	2.390998	-0.901355
C	-2.610995	2.000125	0.019396
C	2.657657	0.931259	-0.940014
C	3.352064	2.881683	0.522362
C	4.383735	2.555902	-1.713889
C	1.992354	3.264401	-1.514266
C	-4.081973	2.050695	0.431155
C	-2.496740	2.468761	-1.429124
C	-1.748553	2.924917	0.880107
C	2.565609	0.135710	0.200855
C	2.313523	0.339706	-2.156620
C	1.734067	-1.740537	-1.073463
C	2.116769	-1.175822	0.137130
C	1.853131	-0.965159	-2.222731
C	-2.023997	-0.044636	1.354129
C	1.148259	-3.119357	-1.160375
C	-0.977343	-1.910103	0.145380
C	-1.407528	-1.359504	1.306338
C	-1.239078	-1.157140	-1.033608
H	3.645000	3.932937	0.501704
H	2.463474	2.805849	1.152322
H	4.158651	2.332454	1.011940
H	4.710637	3.598071	-1.705697
H	5.193768	1.951652	-1.300788
H	4.251738	2.263900	-2.757148
H	1.054344	3.164196	-0.963345
H	2.280547	4.317558	-1.487144
H	1.792637	3.009095	-2.556019
H	-4.464474	3.058178	0.263204
H	-4.240143	1.811090	1.479626
H	-4.679176	1.366292	-0.173635
H	-2.850088	3.499700	-1.467258
H	-3.108633	1.885268	-2.115496
H	-1.468732	2.459928	-1.792570
H	-0.694023	2.833887	0.612303
H	-1.850066	2.742787	1.946374
H	-2.045529	3.957685	0.694132
H	2.828366	0.535182	1.170986
H	2.379903	0.908590	-3.076221
H	2.034624	-1.748819	1.053463
H	1.560906	-1.377533	-3.181731
H	0.755747	-3.314549	-2.157919
H	1.892148	-3.892176	-0.952491
H	-1.012261	-1.554890	-2.012976

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	1.708874
S2	C22	1.748364
S2	C21	1.836307
O3	C20	1.220837
N4	C20	1.382823
N4	N5	1.322086
N4	C7	1.502953
N5	C24	1.286326
C6	C9	1.527818
C6	C11	1.533816
C6	C10	1.533058
C6	C8	1.524111
C7	C13	1.526723
C7	C12	1.528358
C7	C14	1.529663
C8	C15	1.393899
C8	C16	1.395884
C9	H25	1.091500
C9	H27	1.091752
C9	H26	1.091876
C10	H29	1.091753
C10	H30	1.091365
C10	H28	1.092267
C11	H31	1.092437
C11	H32	1.092214
C11	H33	1.091017
C12	H35	1.087069
C12	H34	1.090659
C12	H36	1.091251
C13	H39	1.090400
C13	H37	1.090479
C13	H38	1.089029
C14	H41	1.086463
C14	H40	1.091805
C14	H42	1.090592
C15	H43	1.081561
C15	C18	1.387672
C16	C19	1.385281
C16	H44	1.083375
C17	C19	1.391476
C17	C21	1.500623
C17	C18	1.389568
C18	H45	1.083854
C19	H46	1.084034
C20	C23	1.452995
C21	H48	1.092628
C21	H47	1.089614
C22	C23	1.355006
C22	C24	1.423190
C24	H49	1.081116

Solvation input


CPCM Dielectric	-0.02488174Eh
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	-1782.30770931	Eh
Nuclear Repulsion	2521.33386324	Eh
Electronic Energy	-4303.64157255	Eh
One Electron Energy	-7454.03606867	Eh
Two Electron Energy	3150.39449612	Eh
Potential Energy	-3559.03249448	Eh
Kinetic Energy	1776.72478517	Eh
Virial Ratio	2.00314226
Dispersion correction	-0.029180611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.10233	-13.96873	1.13360
y	41.24802	-40.89475	0.35327
z	-20.52564	18.03835	-2.48730
μ [Debye]			7.00564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30770931	Eh
Final Single Point Energy	-1782.33688992
CPCM Dielectric	-0.02488174	Eh
Nuclear Repulsion	2521.33386324	Eh
Dispersion correction	-0.029180611	Eh

Report data

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