Pyridaben_CONF158_water

Title:	Pyridaben_CONF158_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345967
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_CONF158_water
Cl	-0.720939	-2.394744	2.296514
S	-0.482290	-3.463302	-0.813531
O	-1.865503	0.250577	2.423423
N	-2.321947	0.507746	0.190148
N	-2.260692	0.060199	-1.053052
C	3.174828	2.231083	-0.812807
C	-2.950389	1.866053	0.358476
C	2.668853	0.796810	-0.707577
C	2.368656	3.134036	0.128636
C	4.653295	2.264494	-0.404266
C	3.050708	2.788365	-2.229880
C	-4.159586	1.772041	1.290327
C	-3.444673	2.368988	-0.994561
C	-1.904610	2.851724	0.880030
C	2.251310	0.055254	-1.813021
C	2.630173	0.163603	0.534997
C	1.770669	-1.872532	-0.437765
C	1.810786	-1.254129	-1.682323
C	2.184395	-1.142229	0.670912
C	-1.828496	-0.181843	1.279673
C	1.264853	-3.271183	-0.276552
C	-1.180259	-1.933126	-0.312619
C	-1.264628	-1.483998	0.961881
C	-1.719794	-1.080110	-1.310956
H	1.307175	3.129533	-0.128721
H	2.459152	2.829582	1.171953
H	2.723327	4.164434	0.058935
H	5.041705	3.283656	-0.460172
H	4.801176	1.911448	0.617478
H	5.259451	1.640301	-1.063708
H	2.015734	2.799236	-2.577115
H	3.412978	3.817426	-2.251087
H	3.642964	2.222408	-2.951031
H	-4.668573	2.736187	1.293695
H	-3.899941	1.537457	2.318290
H	-4.871883	1.027109	0.933161
H	-3.900437	3.344918	-0.826855
H	-4.203984	1.721862	-1.431545
H	-2.642174	2.499815	-1.718084
H	-1.042881	2.896192	0.211839
H	-1.552966	2.617809	1.881321
H	-2.347579	3.847535	0.912698
H	2.262117	0.492992	-2.801921
H	2.950827	0.692377	1.424317
H	1.482764	-1.794045	-2.563191
H	2.162581	-1.597222	1.653588
H	1.799319	-3.970955	-0.921587
H	1.376741	-3.617733	0.748826
H	-1.691250	-1.370396	-2.352265

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	1.704788
S2	C22	1.754854
S2	C21	1.837870
O3	C20	1.223324
N4	C20	1.380613
N4	N5	1.322723
N4	C7	1.506078
N5	C24	1.288173
C6	C11	1.527765
C6	C10	1.534238
C6	C9	1.533477
C6	C8	1.524540
C7	C12	1.529491
C7	C14	1.528797
C7	C13	1.525768
C8	C15	1.395082
C8	C16	1.395148
C9	H25	1.092243
C9	H27	1.091957
C9	H26	1.090593
C10	H30	1.091744
C10	H28	1.092098
C10	H29	1.091087
C11	H31	1.091724
C11	H32	1.091172
C11	H33	1.091391
C12	H35	1.085888
C12	H34	1.090255
C12	H36	1.090806
C13	H39	1.088396
C13	H37	1.090085
C13	H38	1.089165
C14	H42	1.090380
C14	H41	1.086717
C14	H40	1.091345
C15	H43	1.081506
C15	C18	1.387670
C16	C19	1.386502
C16	H44	1.083195
C17	C19	1.390567
C17	C18	1.390308
C17	C21	1.496016
C18	H45	1.083991
C19	H46	1.083119
C20	C23	1.454148
C21	H48	1.088125
C21	H47	1.091515
C22	C24	1.419652
C22	C23	1.353951
C24	H49	1.081390

Solvation input


CPCM Dielectric	-0.02709656Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1782.29558851	Eh
Nuclear Repulsion	2522.80357106	Eh
Electronic Energy	-4305.09915957	Eh
One Electron Energy	-7457.31873506	Eh
Two Electron Energy	3152.21957549	Eh
Potential Energy	-3559.03617279	Eh
Kinetic Energy	1776.74058428	Eh
Virial Ratio	2.00312651
Dispersion correction	-0.028814035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.70516	-12.05082	0.65434
y	40.92411	-40.40727	0.51684
z	-12.18495	10.46633	-1.71863
μ [Debye]			4.85541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29558851	Eh
Final Single Point Energy	-1782.32440254
CPCM Dielectric	-0.02709656	Eh
Nuclear Repulsion	2522.80357106	Eh
Dispersion correction	-0.028814035	Eh

Report data

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