Pyridaben_CONF131_octanol

Title:	Pyridaben_CONF131_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346074
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_CONF131_octanol
Cl	-1.837231	-2.700705	-1.597254
S	-0.062674	-3.240509	1.112415
O	-3.001789	-0.062028	-1.606411
N	-2.233314	0.635160	0.437513
N	-1.550997	0.407141	1.545734
C	3.452228	2.338567	-0.192953
C	-2.863908	1.997767	0.334533
C	2.876574	0.927082	-0.207698
C	2.996570	3.163677	-1.395768
C	2.998776	3.058763	1.083150
C	4.983562	2.255333	-0.216803
C	-4.381915	1.853810	0.221446
C	-2.266788	2.746105	-0.857747
C	-2.554800	2.795353	1.598100
C	3.194889	0.034500	0.822578
C	2.038002	0.461577	-1.214452
C	1.861869	-1.713653	-0.173230
C	2.697626	-1.255279	0.844257
C	1.536880	-0.835821	-1.197324
C	-2.367890	-0.281301	-0.587280
C	1.280661	-3.088087	-0.138230
C	-0.966829	-1.771500	0.772979
C	-1.686359	-1.546671	-0.351046
C	-0.946119	-0.715789	1.723489
H	3.432647	4.162781	-1.342347
H	3.312677	2.723289	-2.343453
H	1.911761	3.286026	-1.426025
H	1.910028	3.132764	1.130866
H	3.336173	2.548389	1.986528
H	3.402298	4.073398	1.112484
H	5.421851	3.256070	-0.210436
H	5.380636	1.721233	0.647750
H	5.338446	1.743850	-1.113781
H	-4.780086	1.272930	1.055334
H	-4.704015	1.389739	-0.706580
H	-4.835065	2.845160	0.267084
H	-2.652794	3.766106	-0.863750
H	-2.514577	2.296908	-1.815579
H	-1.179604	2.805621	-0.773596
H	-1.487963	2.961713	1.742682
H	-2.956709	2.332420	2.498318
H	-3.028702	3.771435	1.489635
H	3.845741	0.349799	1.629300
H	1.757306	1.103870	-2.037961
H	2.960595	-1.914565	1.663560
H	0.890278	-1.162869	-2.003307
H	0.905419	-3.393331	-1.113352
H	2.011172	-3.832323	0.183756
H	-0.397953	-0.822906	2.649825

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	1.705166
S2	C22	1.758039
S2	C21	1.841710
O3	C20	1.220056
N4	C20	1.381381
N4	N5	1.321251
N4	C7	1.504976
N5	C24	1.287807
C6	C10	1.533864
C6	C11	1.533780
C6	C9	1.528134
C6	C8	1.524429
C7	C14	1.525874
C7	C12	1.529005
C7	C13	1.529083
C8	C16	1.390486
C8	C15	1.399820
C9	H26	1.091775
C9	H27	1.092106
C9	H25	1.091433
C10	H29	1.091059
C10	H28	1.092303
C10	H30	1.092325
C11	H33	1.091846
C11	H31	1.092526
C11	H32	1.091046
C12	H35	1.086436
C12	H36	1.090964
C12	H34	1.091481
C13	H38	1.086563
C13	H39	1.092059
C13	H37	1.090614
C14	H40	1.089367
C14	H42	1.090451
C14	H41	1.089142
C15	H43	1.083431
C15	C18	1.382487
C16	C19	1.390920
C16	H44	1.081433
C17	C19	1.387435
C17	C21	1.492681
C17	C18	1.394230
C18	H45	1.084006
C19	H46	1.083819
C20	C23	1.456521
C21	H47	1.088505
C21	H48	1.091425
C22	C24	1.420712
C22	C23	1.353404
C24	H49	1.081692

Solvation input


CPCM Dielectric	-0.02188301Eh
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	-1782.30933226	Eh
Nuclear Repulsion	2507.50393975	Eh
Electronic Energy	-4289.81327201	Eh
One Electron Energy	-7426.38628812	Eh
Two Electron Energy	3136.57301610	Eh
Potential Energy	-3559.04108042	Eh
Kinetic Energy	1776.73174817	Eh
Virial Ratio	2.00313924
Dispersion correction	-0.028666341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.10043	-17.70066	1.39977
y	42.85899	-41.98930	0.86969
z	4.63476	-3.54778	1.08698
μ [Debye]			5.01787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30933226	Eh
Final Single Point Energy	-1782.3379986
CPCM Dielectric	-0.02188301	Eh
Nuclear Repulsion	2507.50393975	Eh
Dispersion correction	-0.028666341	Eh

Report data

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