Pyridaben_CONF125_octanol

Title:	Pyridaben_CONF125_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346080
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_CONF125_octanol
Cl	-1.678633	-2.215370	2.770010
S	-0.037329	-3.146690	0.265560
O	-3.165834	0.236386	2.315324
N	-2.524772	0.587711	0.139975
N	-1.870123	0.193251	-0.935499
C	3.984550	2.234717	-0.974273
C	-3.300155	1.867153	-0.005284
C	3.277386	0.884031	-0.970385
C	3.027254	3.302126	-1.520391
C	4.428069	2.660969	0.423873
C	5.225119	2.154388	-1.871662
C	-4.791125	1.588085	0.186742
C	-3.096854	2.427471	-1.410621
C	-2.779198	2.899002	0.995615
C	2.779478	0.356526	-2.163207
C	3.084494	0.130080	0.185064
C	1.899285	-1.587946	-1.031268
C	2.103055	-0.851579	-2.194787
C	2.408753	-1.082874	0.157540
C	-2.537405	-0.119951	1.330407
C	1.142680	-2.884770	-1.097467
C	-1.012771	-1.703348	0.223690
C	-1.720667	-1.315810	1.315298
C	-1.157940	-0.879567	-0.927586
H	3.510910	4.281476	-1.528540
H	2.710107	3.088296	-2.542242
H	2.129044	3.381569	-0.904504
H	4.918626	3.634712	0.373377
H	3.585443	2.758939	1.111287
H	5.142400	1.962254	0.863874
H	5.747862	3.113353	-1.887634
H	5.927930	1.400431	-1.511275
H	4.971011	1.904064	-2.902996
H	-5.351973	2.501724	-0.014835
H	-5.041039	1.266533	1.194309
H	-5.138474	0.827596	-0.514709
H	-3.669336	3.353174	-1.477788
H	-3.459643	1.758701	-2.190281
H	-2.055399	2.668718	-1.622398
H	-1.709158	3.065630	0.860640
H	-2.956950	2.622421	2.031379
H	-3.284910	3.848812	0.818114
H	2.905206	0.899097	-3.092463
H	3.452863	0.483330	1.138701
H	1.714907	-1.218986	-3.138112
H	2.265028	-1.625228	1.084607
H	0.640490	-3.000567	-2.058414
H	1.814771	-3.741225	-0.996244
H	-0.684743	-1.125796	-1.866324

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	1.710895
S2	C21	1.821775
S2	C22	1.742549
O3	C20	1.221458
N4	N5	1.319397
N4	C20	1.384945
N4	C7	1.503094
N5	C24	1.287713
C6	C10	1.527486
C6	C11	1.533222
C6	C9	1.534282
C6	C8	1.524614
C7	C12	1.528968
C7	C14	1.529022
C7	C13	1.526519
C8	C16	1.393094
C8	C15	1.396065
C9	H25	1.092298
C9	H26	1.091093
C9	H27	1.091975
C10	H28	1.091500
C10	H30	1.091821
C10	H29	1.091858
C11	H33	1.091276
C11	H31	1.092305
C11	H32	1.091913
C12	H35	1.086758
C12	H34	1.090835
C12	H36	1.091342
C13	H38	1.089375
C13	H39	1.089806
C13	H37	1.090492
C14	H41	1.086692
C14	H40	1.091315
C14	H42	1.090592
C15	H43	1.083378
C15	C18	1.384942
C16	H44	1.081621
C16	C19	1.388755
C17	C21	1.502859
C17	C18	1.391954
C17	C19	1.388496
C18	H45	1.084209
C19	H46	1.083632
C20	C23	1.448229
C21	H48	1.093374
C21	H47	1.090423
C22	C23	1.357538
C22	C24	1.423069
C24	H49	1.079710

Solvation input


CPCM Dielectric	-0.02530840Eh
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	-1782.31203900	Eh
Nuclear Repulsion	2434.82999340	Eh
Electronic Energy	-4217.14203240	Eh
One Electron Energy	-7280.97461121	Eh
Two Electron Energy	3063.83257881	Eh
Potential Energy	-3559.03187788	Eh
Kinetic Energy	1776.71983889	Eh
Virial Ratio	2.00314749
Dispersion correction	-0.025723272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.08814	-17.59379	1.49435
y	39.14248	-38.73406	0.40842
z	-21.39301	18.87204	-2.52097
μ [Debye]			7.52096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.312039	Eh
Final Single Point Energy	-1782.33776227
CPCM Dielectric	-0.0253084	Eh
Nuclear Repulsion	2434.8299934	Eh
Dispersion correction	-0.025723272	Eh

Report data

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