Pyridaben_CONF77_octanol

Title:	Pyridaben_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346017
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_CONF77_octanol
Cl	-1.226576	-2.069269	2.814962
S	-0.122598	-3.387903	0.135395
O	-2.539751	0.470974	2.349191
N	-2.229915	0.573893	0.080139
N	-1.845033	0.005426	-1.049450
C	3.318795	2.339153	-0.837657
C	-2.826541	1.946777	-0.055127
C	2.812968	0.906304	-0.958057
C	4.718453	2.347318	-0.211476
C	3.394420	3.041907	-2.192311
C	2.355533	3.127380	0.060025
C	-4.295718	1.912420	0.365222
C	-2.750380	2.390373	-1.513739
C	-2.018608	2.941722	0.780112
C	2.722594	0.099480	0.181217
C	2.389003	0.352301	-2.161317
C	1.756437	-1.716954	-1.080255
C	2.207827	-1.183075	0.125510
C	1.864010	-0.933925	-2.220286
C	-2.126917	-0.034568	1.317618
C	1.131028	-3.078369	-1.164004
C	-0.991005	-1.871417	0.145641
C	-1.450240	-1.319671	1.295095
C	-1.270107	-1.145599	-1.046691
H	5.087599	3.371353	-0.121588
H	4.727065	1.912332	0.788912
H	5.431659	1.790660	-0.822631
H	3.763776	4.060264	-2.059331
H	4.074842	2.537704	-2.881438
H	2.418065	3.115052	-2.675072
H	2.280288	2.697164	1.060053
H	2.694269	4.159974	0.172037
H	1.349806	3.153355	-0.365900
H	-4.432303	1.694378	1.421606
H	-4.848907	1.171804	-0.215001
H	-4.745591	2.886872	0.170368
H	-3.170445	3.394973	-1.571843
H	-3.327050	1.753358	-2.182885
H	-1.726137	2.440124	-1.883653
H	-0.962379	2.914696	0.504308
H	-2.099175	2.772636	1.850475
H	-2.384729	3.949341	0.579084
H	3.043131	0.482462	1.142686
H	2.438855	0.921915	-3.079161
H	2.132512	-1.763064	1.037979
H	1.517485	-1.320443	-3.171978
H	0.702704	-3.253307	-2.150608
H	1.862069	-3.871685	-0.989662
H	-1.012751	-1.544119	-2.017974

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	1.709362
S2	C21	1.831892
S2	C22	1.747560
O3	C20	1.220716
N4	N5	1.321840
N4	C20	1.382819
N4	C7	1.503020
N5	C24	1.286626
C6	C10	1.527963
C6	C9	1.533366
C6	C11	1.534604
C6	C8	1.524275
C7	C13	1.526475
C7	C12	1.528514
C7	C14	1.529802
C8	C15	1.398956
C8	C16	1.390863
C9	H26	1.090900
C9	H25	1.092244
C9	H27	1.091806
C10	H28	1.091402
C10	H29	1.091829
C10	H30	1.091640
C11	H33	1.092508
C11	H32	1.092492
C11	H31	1.091239
C12	H34	1.087265
C12	H36	1.090830
C12	H35	1.091416
C13	H39	1.090131
C13	H37	1.090437
C13	H38	1.089079
C14	H41	1.086627
C14	H40	1.091979
C14	H42	1.090758
C15	H43	1.083440
C15	C18	1.383125
C16	C19	1.390494
C16	H44	1.081380
C17	C21	1.500534
C17	C19	1.387219
C17	C18	1.393789
C18	H45	1.083817
C19	H46	1.084063
C20	C23	1.452546
C21	H48	1.092779
C21	H47	1.089703
C22	C23	1.355199
C22	C24	1.423505
C24	H49	1.080944

Solvation input


CPCM Dielectric	-0.02487065Eh
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	-1782.30928257	Eh
Nuclear Repulsion	2499.78016311	Eh
Electronic Energy	-4282.08944567	Eh
One Electron Energy	-7410.96767976	Eh
Two Electron Energy	3128.87823409	Eh
Potential Energy	-3559.02970491	Eh
Kinetic Energy	1776.72042235	Eh
Virial Ratio	2.00314560
Dispersion correction	-0.028016609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.41444	-14.27928	1.13516
y	40.17968	-39.87794	0.30175
z	-20.15869	17.71792	-2.44077
μ [Debye]			6.88494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30928257	Eh
Final Single Point Energy	-1782.33729918
CPCM Dielectric	-0.02487065	Eh
Nuclear Repulsion	2499.78016311	Eh
Dispersion correction	-0.028016609	Eh

Report data

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