Pyridaben_CONF113_octanol

Title:	Pyridaben_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346090
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_CONF113_octanol
Cl	-2.404717	-2.382996	-1.871674
S	-0.035492	-3.184727	0.045194
O	-3.700388	0.091304	-1.098944
N	-2.401832	0.567993	0.730374
N	-1.450577	0.220347	1.577912
C	3.931368	2.309716	-0.703345
C	-3.092098	1.871259	1.025185
C	3.335337	0.956298	-0.332978
C	5.372003	2.395916	-0.184303
C	3.951037	2.541917	-2.213330
C	3.090883	3.418678	-0.056688
C	-4.557666	1.609163	1.371854
C	-2.950956	2.812518	-0.172242
C	-2.424492	2.536616	2.225683
C	3.239943	0.583522	1.008757
C	2.849959	0.053616	-1.277312
C	2.168885	-1.505842	0.437426
C	2.666630	-0.619082	1.387718
C	2.277132	-1.154201	-0.901957
C	-2.786726	-0.209992	-0.346900
C	1.539448	-2.796408	0.877775
C	-0.977155	-1.741757	0.309510
C	-1.994687	-1.410638	-0.525087
C	-0.770417	-0.859039	1.407878
H	5.428616	2.286518	0.899713
H	6.001834	1.623559	-0.629816
H	5.808731	3.364847	-0.436291
H	2.949106	2.530156	-2.647021
H	4.383555	3.520686	-2.428413
H	4.555047	1.799297	-2.738237
H	3.496021	4.401159	-0.308991
H	2.056254	3.386582	-0.404153
H	3.077258	3.342071	1.031670
H	-5.022998	2.545620	1.681727
H	-4.640923	0.908405	2.204469
H	-5.132100	1.219419	0.535205
H	-3.352747	3.789645	0.099505
H	-3.488072	2.472967	-1.053471
H	-1.901183	2.950868	-0.437743
H	-2.504751	1.946691	3.137520
H	-2.936358	3.483578	2.400480
H	-1.371830	2.758385	2.050646
H	3.605914	1.245130	1.784572
H	2.901823	0.282515	-2.333110
H	2.597396	-0.865976	2.441092
H	1.896599	-1.816609	-1.670511
H	2.164368	-3.653600	0.614261
H	1.415156	-2.827494	1.960233
H	-0.033275	-1.066709	2.169562

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	1.710819
S2	C21	1.823299
S2	C22	1.743202
O3	C20	1.221117
N4	N5	1.320630
N4	C20	1.383446
N4	C7	1.503956
N5	C24	1.287091
C6	C10	1.527861
C6	C9	1.533709
C6	C11	1.534398
C6	C8	1.524521
C7	C12	1.528648
C7	C13	1.529615
C7	C14	1.526300
C8	C16	1.393626
C8	C15	1.395820
C9	H25	1.090992
C9	H27	1.092271
C9	H26	1.091652
C10	H30	1.091714
C10	H29	1.091477
C10	H28	1.091830
C11	H32	1.091888
C11	H31	1.092274
C11	H33	1.091136
C12	H36	1.087132
C12	H34	1.090645
C12	H35	1.091440
C13	H39	1.091629
C13	H37	1.090899
C13	H38	1.086441
C14	H40	1.088990
C14	H42	1.089916
C14	H41	1.090549
C15	C18	1.385119
C15	H43	1.083305
C16	H44	1.081570
C16	C19	1.388468
C17	C21	1.501885
C17	C18	1.391815
C17	C19	1.388998
C18	H45	1.084134
C19	H46	1.083635
C20	C23	1.449354
C21	H47	1.093043
C21	H48	1.090014
C22	C23	1.357042
C22	C24	1.424199
C24	H49	1.080124

Solvation input


CPCM Dielectric	-0.02558946Eh
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	-1782.31185055	Eh
Nuclear Repulsion	2440.51359165	Eh
Electronic Energy	-4222.82544220	Eh
One Electron Energy	-7292.38096150	Eh
Two Electron Energy	3069.55551930	Eh
Potential Energy	-3559.02790007	Eh
Kinetic Energy	1776.71604952	Eh
Virial Ratio	2.00314952
Dispersion correction	-0.025859318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.67874	-21.47023	2.20851
y	40.74757	-40.15955	0.58802
z	10.06658	-8.24258	1.82399
μ [Debye]			7.43242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.31185055	Eh
Final Single Point Energy	-1782.33770987
CPCM Dielectric	-0.02558946	Eh
Nuclear Repulsion	2440.51359165	Eh
Dispersion correction	-0.025859318	Eh

Report data

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