Pyridaben_CONF149_water

Title:	Pyridaben_CONF149_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345969
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_CONF149_water
Cl	-1.614835	-2.192828	2.761673
S	-0.046572	-3.190682	0.230997
O	-3.096557	0.262506	2.290439
N	-2.477579	0.577254	0.102019
N	-1.865057	0.146730	-0.986881
C	3.890924	2.250086	-0.886254
C	-3.212242	1.883399	-0.038742
C	3.233240	0.875847	-0.953297
C	4.576831	2.610293	-2.206735
C	2.796518	3.284908	-0.594919
C	4.943777	2.317650	0.222734
C	-4.710055	1.660607	0.167686
C	-3.003797	2.436507	-1.445493
C	-2.647059	2.902379	0.951283
C	2.719521	0.371086	-2.146547
C	3.051883	0.098896	0.192686
C	1.873637	-1.607504	-1.043955
C	2.051545	-0.844784	-2.191612
C	2.389290	-1.117735	0.151213
C	-2.483326	-0.114582	1.299032
C	1.138619	-2.914952	-1.125735
C	-1.011201	-1.741570	0.189454
C	-1.685753	-1.321801	1.290593
C	-1.176537	-0.942003	-0.975069
H	5.090034	3.568168	-2.105132
H	5.321277	1.863961	-2.491007
H	3.872771	2.714717	-3.032837
H	3.222352	4.289082	-0.534858
H	2.037308	3.290283	-1.379354
H	2.295620	3.078564	0.352882
H	5.437203	3.290881	0.201938
H	4.514407	2.201784	1.218389
H	5.713279	1.553372	0.096566
H	-5.233495	2.596098	-0.031770
H	-4.964629	1.353409	1.177894
H	-5.093356	0.914413	-0.529510
H	-3.539247	3.384275	-1.500496
H	-3.405811	1.786408	-2.220508
H	-1.956676	2.637275	-1.667605
H	-1.573549	3.032063	0.806712
H	-2.828294	2.644357	1.990428
H	-3.122032	3.865992	0.765704
H	2.821560	0.928610	-3.067825
H	3.423962	0.441520	1.148850
H	1.653128	-1.196973	-3.136066
H	2.262043	-1.679291	1.068911
H	0.643774	-3.030140	-2.090073
H	1.820739	-3.762455	-1.021823
H	-0.742396	-1.223485	-1.922662

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	1.711080
S2	C21	1.822478
S2	C22	1.741310
O3	C20	1.225208
N4	N5	1.321453
N4	C20	1.382574
N4	C7	1.505177
N5	C24	1.288231
C6	C10	1.534098
C6	C9	1.530976
C6	C11	1.530660
C6	C8	1.524984
C7	C13	1.525885
C7	C12	1.528297
C7	C14	1.529020
C8	C16	1.396360
C8	C15	1.393749
C9	H26	1.091798
C9	H25	1.091433
C9	H27	1.090435
C10	H28	1.092386
C10	H30	1.091697
C10	H29	1.091681
C11	H32	1.090464
C11	H31	1.091366
C11	H33	1.091867
C12	H35	1.086139
C12	H34	1.090374
C12	H36	1.090783
C13	H39	1.089084
C13	H37	1.089952
C13	H38	1.088528
C14	H41	1.085930
C14	H40	1.090936
C14	H42	1.090224
C15	C18	1.388007
C15	H43	1.081665
C16	H44	1.081704
C16	C19	1.385980
C17	C21	1.502118
C17	C18	1.389428
C17	C19	1.390755
C18	H45	1.083866
C19	H46	1.083377
C20	C23	1.446918
C21	H48	1.092862
C21	H47	1.089994
C22	C23	1.357841
C22	C24	1.422237
C24	H49	1.079649

Solvation input


CPCM Dielectric	-0.03113215Eh
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	-1782.29857975	Eh
Nuclear Repulsion	2445.45539017	Eh
Electronic Energy	-4227.75396992	Eh
One Electron Energy	-7302.29111277	Eh
Two Electron Energy	3074.53714285	Eh
Potential Energy	-3559.02912066	Eh
Kinetic Energy	1776.73054091	Eh
Virial Ratio	2.00313387
Dispersion correction	-0.026071077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.57556	-17.04757	1.52799
y	39.54834	-39.15527	0.39307
z	-20.58350	17.90262	-2.68089
μ [Debye]			7.90675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29857975	Eh
Final Single Point Energy	-1782.32465082
CPCM Dielectric	-0.03113215	Eh
Nuclear Repulsion	2445.45539017	Eh
Dispersion correction	-0.026071077	Eh

Report data

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