Pyridaben_CONF110_octanol

Title:	Pyridaben_CONF110_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346093
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_CONF110_octanol
Cl	-1.613721	-2.249451	2.778650
S	-0.001179	-3.139665	0.240994
O	-3.151276	0.179129	2.361891
N	-2.529715	0.569404	0.189038
N	-1.892928	0.189855	-0.903495
C	3.956690	2.269587	-1.020815
C	-3.315050	1.847223	0.072417
C	3.268169	0.908946	-1.022855
C	4.514499	2.635461	0.353437
C	5.115374	2.256852	-2.024455
C	2.941804	3.344559	-1.430933
C	-4.803110	1.551673	0.257647
C	-3.113690	2.440952	-1.319160
C	-2.803324	2.861809	1.095316
C	3.152506	0.112957	0.114868
C	2.701848	0.419247	-2.200791
C	1.900140	-1.568066	-1.084962
C	2.481056	-1.102359	0.087175
C	2.031229	-0.791778	-2.232623
C	-2.523117	-0.153693	1.368778
C	1.143923	-2.864584	-1.147863
C	-0.995859	-1.709190	0.224791
C	-1.690328	-1.339024	1.331504
C	-1.172740	-0.877401	-0.917635
H	5.268579	1.924331	0.696038
H	4.991667	3.615899	0.307259
H	3.733568	2.691732	1.114119
H	5.622723	3.224030	-2.031131
H	5.855227	1.496332	-1.767736
H	4.776066	2.060460	-3.042629
H	2.538191	3.168964	-2.429081
H	2.101358	3.384158	-0.735098
H	3.412966	4.329934	-1.439057
H	-5.049034	1.204551	1.257368
H	-5.142981	0.804903	-0.461842
H	-5.371245	2.464885	0.076823
H	-2.073032	2.690288	-1.523157
H	-3.688607	3.366274	-1.363678
H	-3.475312	1.790351	-2.113815
H	-2.986844	2.566914	2.124515
H	-3.311809	3.812499	0.930511
H	-1.733278	3.035462	0.969018
H	3.579048	0.434739	1.055154
H	2.767267	0.993664	-3.116725
H	2.398337	-1.677289	1.001888
H	1.589886	-1.131324	-3.162802
H	0.619639	-2.971216	-2.097856
H	1.818508	-3.721495	-1.069897
H	-0.717051	-1.113938	-1.867422

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	1.711426
S2	C21	1.820948
S2	C22	1.742386
O3	C20	1.221322
N4	N5	1.320297
N4	C20	1.383727
N4	C7	1.504385
N5	C24	1.287597
C6	C11	1.534195
C6	C9	1.527607
C6	C10	1.532972
C6	C8	1.524929
C7	C13	1.526285
C7	C12	1.528392
C7	C14	1.528912
C8	C15	1.393338
C8	C16	1.395728
C9	H25	1.091658
C9	H26	1.091366
C9	H27	1.091630
C10	H30	1.091044
C10	H28	1.092191
C10	H29	1.091640
C11	H32	1.091835
C11	H33	1.092256
C11	H31	1.090888
C12	H34	1.086469
C12	H36	1.090610
C12	H35	1.091257
C13	H37	1.089382
C13	H38	1.090290
C13	H39	1.088820
C14	H40	1.086229
C14	H42	1.091378
C14	H41	1.090655
C15	H43	1.081489
C15	C18	1.388742
C16	H44	1.083130
C16	C19	1.384675
C17	C21	1.502258
C17	C19	1.391737
C17	C18	1.388615
C18	H45	1.083553
C19	H46	1.084116
C20	C23	1.449116
C21	H48	1.093362
C21	H47	1.090289
C22	C23	1.357985
C22	C24	1.424183
C24	H49	1.079675

Solvation input


CPCM Dielectric	-0.02547830Eh
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	-1782.31209486	Eh
Nuclear Repulsion	2433.64224045	Eh
Electronic Energy	-4215.95433531	Eh
One Electron Energy	-7278.59910727	Eh
Two Electron Energy	3062.64477196	Eh
Potential Energy	-3559.03534142	Eh
Kinetic Energy	1776.72324656	Eh
Virial Ratio	2.00314559
Dispersion correction	-0.025680221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.43426	-16.97339	1.46087
y	39.49563	-39.04219	0.45344
z	-21.30722	18.77234	-2.53488
μ [Debye]			7.52535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.31209486	Eh
Final Single Point Energy	-1782.33777508
CPCM Dielectric	-0.0254783	Eh
Nuclear Repulsion	2433.64224045	Eh
Dispersion correction	-0.025680221	Eh

Report data

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