Pyridaben_CONF28_water

Title:	Pyridaben_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345952
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_CONF28_water
Cl	-1.105297	-2.394707	2.314846
S	-0.324736	-3.361489	-0.725925
O	-2.173608	0.283940	2.343115
N	-2.212565	0.635080	0.075818
N	-1.952506	0.224354	-1.154071
C	3.135221	2.371699	-0.921387
C	-2.814212	2.011455	0.187258
C	2.705366	0.925749	-0.701831
C	4.343596	2.683664	-0.030195
C	3.523979	2.646683	-2.372410
C	1.973682	3.302170	-0.549295
C	-3.015539	2.594932	-1.207821
C	-1.859930	2.930772	0.949156
C	-4.182983	1.923800	0.862706
C	2.311975	0.503986	0.568953
C	2.675581	-0.021890	-1.724670
C	1.861895	-1.732751	-0.224671
C	1.896509	-0.797056	0.805085
C	2.258951	-1.325152	-1.492643
C	-1.950119	-0.111381	1.206806
C	1.343829	-3.112866	0.017456
C	-1.087564	-1.833517	-0.315384
C	-1.387413	-1.425790	0.940373
C	-1.416294	-0.929412	-1.358760
H	4.115194	2.556227	1.028778
H	5.189537	2.036815	-0.269968
H	4.664879	3.717409	-0.173871
H	2.695057	2.471392	-3.060488
H	3.820746	3.691211	-2.480337
H	4.367415	2.034536	-2.696889
H	2.259647	4.345260	-0.700295
H	1.095519	3.105158	-1.167632
H	1.677960	3.191970	0.494946
H	-2.081276	2.719306	-1.753016
H	-3.456538	3.583764	-1.081571
H	-3.698489	2.005352	-1.817471
H	-0.884898	2.971131	0.460825
H	-1.715887	2.640405	1.985850
H	-2.270846	3.940629	0.944823
H	-4.136111	1.602428	1.899091
H	-4.843649	1.247379	0.318976
H	-4.640720	2.913147	0.847684
H	2.321691	1.200136	1.398803
H	2.975483	0.245884	-2.728536
H	1.597352	-1.084570	1.805916
H	2.234615	-2.029494	-2.316065
H	1.952821	-3.870565	-0.477861
H	1.309985	-3.353743	1.078198
H	-1.220629	-1.188135	-2.390355

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	1.705159
S2	C22	1.756459
S2	C21	1.843512
O3	C20	1.223693
N4	N5	1.322480
N4	C20	1.380296
N4	C7	1.506256
N5	C24	1.288641
C6	C11	1.534080
C6	C10	1.527160
C6	C9	1.533530
C6	C8	1.524386
C7	C14	1.528871
C7	C13	1.528492
C7	C12	1.525524
C8	C16	1.394671
C8	C15	1.395540
C9	H27	1.092014
C9	H26	1.091568
C9	H25	1.090794
C10	H30	1.091510
C10	H29	1.091218
C10	H28	1.091462
C11	H33	1.090887
C11	H31	1.092069
C11	H32	1.091936
C12	H34	1.088831
C12	H35	1.090049
C12	H36	1.088898
C13	H37	1.091230
C13	H38	1.086184
C13	H39	1.090267
C14	H42	1.090209
C14	H41	1.090719
C14	H40	1.086080
C15	C18	1.386031
C15	H43	1.083222
C16	H44	1.081384
C16	C19	1.387771
C17	C18	1.391805
C17	C21	1.493899
C17	C19	1.389800
C18	H45	1.083431
C19	H46	1.083842
C20	C23	1.454406
C21	H48	1.088274
C21	H47	1.091017
C22	C24	1.419191
C22	C23	1.353912
C24	H49	1.081393

Solvation input


CPCM Dielectric	-0.02629006Eh
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	-1782.29598553	Eh
Nuclear Repulsion	2527.47145071	Eh
Electronic Energy	-4309.76743624	Eh
One Electron Energy	-7466.46220816	Eh
Two Electron Energy	3156.69477192	Eh
Potential Energy	-3559.03578222	Eh
Kinetic Energy	1776.73979669	Eh
Virial Ratio	2.00312718
Dispersion correction	-0.029510021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.26774	-13.36648	0.90126
y	41.96367	-41.31053	0.65314
z	-13.59121	11.92325	-1.66796
μ [Debye]			5.09689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29598553	Eh
Final Single Point Energy	-1782.32549556
CPCM Dielectric	-0.02629006	Eh
Nuclear Repulsion	2527.47145071	Eh
Dispersion correction	-0.029510021	Eh

Report data

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