Pyridaben_CONF17_water

Title:	Pyridaben_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345965
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_CONF17_water
Cl	0.352558	-0.527091	-2.368053
S	-0.325838	-3.368953	-0.905043
O	-1.182452	1.637465	-1.259567
N	-2.547218	0.401027	0.107046
N	-2.900970	-0.763362	0.629821
C	3.247133	1.955514	0.550686
C	-3.287910	1.600052	0.633864
C	2.631798	0.568237	0.682589
C	2.513781	2.998326	1.391591
C	4.712835	1.920225	0.995504
C	3.163999	2.382712	-0.920922
C	-2.317377	2.496384	1.404450
C	-4.379219	1.142147	1.597702
C	-3.962999	2.348253	-0.516515
C	1.485229	0.318899	1.429856
C	3.195864	-0.512082	-0.004812
C	1.440254	-1.995831	0.726997
C	0.903566	-0.943267	1.456806
C	2.610074	-1.764159	0.006774
C	-1.533944	0.552110	-0.816286
C	0.710955	-3.293728	0.628157
C	-1.214426	-1.872861	-0.639599
C	-0.885063	-0.691246	-1.211964
C	-2.281624	-1.842122	0.294598
H	2.992277	3.971171	1.267845
H	1.469713	3.110529	1.091132
H	2.534261	2.757753	2.456297
H	4.801392	1.622575	2.042122
H	5.307963	1.225804	0.400817
H	5.166564	2.908190	0.892339
H	3.571739	3.387376	-1.052556
H	3.725980	1.712178	-1.573307
H	2.127812	2.392872	-1.267459
H	-1.841240	1.945366	2.217065
H	-2.877483	3.320527	1.847267
H	-1.538949	2.928473	0.779995
H	-5.118343	0.499206	1.120699
H	-4.897459	2.035014	1.948375
H	-3.985554	0.625487	2.471395
H	-4.598723	3.128574	-0.097039
H	-4.602342	1.680668	-1.095848
H	-3.261787	2.829401	-1.192350
H	1.010520	1.111197	1.993135
H	4.097362	-0.369213	-0.588453
H	0.004001	-1.098721	2.041681
H	3.053255	-2.567770	-0.569971
H	1.383991	-4.146543	0.530698
H	0.065444	-3.467012	1.488489
H	-2.621030	-2.752783	0.769535

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	1.701527
S2	C22	1.760210
S2	C21	1.852377
O3	C20	1.223945
N4	N5	1.324476
N4	C20	1.379164
N4	C7	1.504601
N5	C24	1.288288
C6	C11	1.534614
C6	C10	1.532120
C6	C9	1.527214
C6	C8	1.523343
C7	C13	1.526308
C7	C12	1.529427
C7	C14	1.529353
C8	C15	1.391114
C8	C16	1.399207
C9	H27	1.091739
C9	H26	1.092219
C9	H25	1.091191
C10	H28	1.091718
C10	H30	1.092057
C10	H29	1.090894
C11	H33	1.092646
C11	H31	1.092213
C11	H32	1.091350
C12	H36	1.087472
C12	H34	1.091178
C12	H35	1.090421
C13	H38	1.090301
C13	H39	1.088691
C13	H37	1.089591
C14	H42	1.086257
C14	H40	1.090416
C14	H41	1.090897
C15	H43	1.081835
C15	C18	1.390008
C16	H44	1.083396
C16	C19	1.382382
C17	C21	1.492040
C17	C18	1.388721
C17	C19	1.393152
C18	H45	1.084187
C19	H46	1.083898
C20	C23	1.457238
C21	H47	1.090765
C21	H48	1.089442
C22	C23	1.353623
C22	C24	1.418654
C24	H49	1.081695

Solvation input


CPCM Dielectric	-0.02894069Eh
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	-1782.29381404	Eh
Nuclear Repulsion	2566.90992533	Eh
Electronic Energy	-4349.20373937	Eh
One Electron Energy	-7545.91731560	Eh
Two Electron Energy	3196.71357623	Eh
Potential Energy	-3559.02937315	Eh
Kinetic Energy	1776.73555911	Eh
Virial Ratio	2.00312835
Dispersion correction	-0.031264093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.45567	-5.90072	-0.44504
y	28.56962	-29.35840	-0.78878
z	20.75381	-19.02276	1.73105
μ [Debye]			4.96580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29381404	Eh
Final Single Point Energy	-1782.32507814
CPCM Dielectric	-0.02894069	Eh
Nuclear Repulsion	2566.90992533	Eh
Dispersion correction	-0.031264093	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License