Pyridaben_CONF150_octanol

Title:	Pyridaben_CONF150_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346059
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_CONF150_octanol
Cl	-1.471513	-2.399440	2.305248
S	-0.188929	-3.258434	-0.604007
O	-2.818258	0.146697	2.165989
N	-2.557625	0.525209	-0.080254
N	-2.079277	0.161116	-1.256450
C	3.777690	2.234105	-0.857720
C	-3.313821	1.826887	-0.063817
C	3.137758	0.880016	-0.569649
C	4.637646	2.212865	-2.120614
C	2.677905	3.286756	-1.041848
C	4.670368	2.632159	0.324533
C	-3.380284	2.392046	-1.479765
C	-2.573892	2.831769	0.818575
C	-4.745727	1.588313	0.417923
C	2.346474	0.712986	0.568219
C	3.313275	-0.232679	-1.391100
C	1.957077	-1.615060	0.054769
C	1.767827	-0.507758	0.877294
C	2.730693	-1.455433	-1.088353
C	-2.384687	-0.204121	1.080906
C	1.325236	-2.927640	0.383425
C	-1.122810	-1.801657	-0.296977
C	-1.642389	-1.444746	0.901736
C	-1.395370	-0.922888	-1.380075
H	5.081197	3.197418	-2.279800
H	5.458597	1.496757	-2.048853
H	4.057173	1.972541	-3.013414
H	3.117598	4.265194	-1.248681
H	2.022913	3.034233	-1.878073
H	2.054491	3.390995	-0.152208
H	5.458084	1.895117	0.493152
H	5.152018	3.593547	0.132416
H	4.105389	2.732069	1.252453
H	-3.932470	3.330859	-1.428599
H	-3.908698	1.736602	-2.171028
H	-2.397877	2.609956	-1.896004
H	-3.085048	3.793675	0.764207
H	-1.551953	2.980581	0.465258
H	-2.537905	2.539950	1.864770
H	-4.808431	1.311835	1.466754
H	-5.231733	0.811674	-0.175223
H	-5.317838	2.507420	0.285695
H	2.178358	1.546393	1.239647
H	3.917724	-0.164444	-2.285433
H	1.175843	-0.600738	1.780372
H	2.889108	-2.297510	-1.752459
H	1.976472	-3.763964	0.123905
H	1.094224	-3.013418	1.443433
H	-1.024015	-1.143961	-2.371864

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	1.706014
S2	C22	1.757441
S2	C21	1.837700
O3	C20	1.220025
N4	C20	1.382072
N4	N5	1.320915
N4	C7	1.505479
N5	C24	1.287663
C6	C10	1.533462
C6	C11	1.533963
C6	C9	1.528030
C6	C8	1.525141
C7	C12	1.526018
C7	C13	1.528365
C7	C14	1.529492
C8	C16	1.394159
C8	C15	1.395985
C9	H27	1.091694
C9	H25	1.091523
C9	H26	1.091751
C10	H30	1.091316
C10	H28	1.092452
C10	H29	1.091813
C11	H31	1.091861
C11	H33	1.090971
C11	H32	1.092320
C12	H36	1.088973
C12	H34	1.090366
C12	H35	1.089345
C13	H38	1.091484
C13	H39	1.086728
C13	H37	1.090642
C14	H40	1.086471
C14	H42	1.090666
C14	H41	1.091417
C15	H43	1.083349
C15	C18	1.385848
C16	H44	1.081594
C16	C19	1.387871
C17	C18	1.392293
C17	C21	1.493353
C17	C19	1.389493
C18	H45	1.083808
C19	H46	1.084078
C20	C23	1.456797
C21	H47	1.091282
C21	H48	1.088274
C22	C24	1.421135
C22	C23	1.354349
C24	H49	1.081861

Solvation input


CPCM Dielectric	-0.02183577Eh
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	-1782.30975969	Eh
Nuclear Repulsion	2465.16636494	Eh
Electronic Energy	-4247.47612464	Eh
One Electron Energy	-7341.69139613	Eh
Two Electron Energy	3094.21527149	Eh
Potential Energy	-3559.03260334	Eh
Kinetic Energy	1776.72284365	Eh
Virial Ratio	2.00314451
Dispersion correction	-0.027147611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.51725	-16.42826	1.08899
y	40.29822	-39.61468	0.68354
z	-14.24686	12.85896	-1.38790
μ [Debye]			4.80889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30975969	Eh
Final Single Point Energy	-1782.3369073
CPCM Dielectric	-0.02183577	Eh
Nuclear Repulsion	2465.16636494	Eh
Dispersion correction	-0.027147611	Eh

Report data

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