Pyridaben_CONF191_water

Title:	Pyridaben_CONF191_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345962
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_CONF191_water
Cl	-1.665570	-1.238814	2.725668
S	0.228069	-0.218419	0.461768
O	-4.488164	-0.897000	2.104411
N	-4.228867	0.089897	0.047284
N	-3.444383	0.532962	-0.915133
C	6.683280	0.225469	-0.837768
C	-5.707280	0.239135	-0.195257
C	5.161538	0.264021	-0.915838
C	7.259709	1.405772	-1.628849
C	7.115426	0.337711	0.629503
C	7.260379	-1.066286	-1.412978
C	-6.319055	1.142679	0.875067
C	-6.368489	-1.138887	-0.222841
C	-5.937444	0.897352	-1.551888
C	4.404058	-0.773955	-1.452749
C	4.470415	1.380999	-0.437292
C	2.344051	0.418841	-1.045429
C	3.017949	-0.700260	-1.514406
C	3.089680	1.458502	-0.496430
C	-3.753559	-0.482740	1.215308
C	0.849562	0.495108	-1.101814
C	-1.498591	-0.099508	0.307480
C	-2.314853	-0.550287	1.298164
C	-2.160792	0.456140	-0.821828
H	8.350931	1.391170	-1.589975
H	6.963722	1.360736	-2.678598
H	6.931231	2.366551	-1.230231
H	8.204002	0.302671	0.708571
H	6.783754	1.272398	1.083804
H	6.712535	-0.484074	1.224419
H	8.348555	-1.047317	-1.335103
H	6.911378	-1.949440	-0.874757
H	7.012434	-1.194568	-2.468237
H	-6.261812	0.727505	1.877041
H	-7.373442	1.293249	0.641748
H	-5.839839	2.122511	0.876833
H	-7.422719	-1.015014	-0.472052
H	-6.316629	-1.662888	0.726782
H	-5.921125	-1.769849	-0.991971
H	-5.549218	0.305725	-2.379407
H	-5.516160	1.899313	-1.612472
H	-7.015492	0.984937	-1.687556
H	4.885093	-1.662114	-1.838770
H	5.016756	2.213692	-0.011628
H	2.458493	-1.524133	-1.941927
H	2.585472	2.340500	-0.119215
H	0.512136	1.527594	-1.187769
H	0.459523	-0.079841	-1.941176
H	-1.617658	0.847306	-1.668904

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	1.712719
S2	C22	1.737613
S2	C21	1.827611
O3	C20	1.225463
N4	C7	1.505591
N4	C20	1.384959
N4	N5	1.318320
N5	C24	1.289269
C6	C10	1.533699
C6	C8	1.524231
C6	C11	1.527266
C6	C9	1.533361
C7	C12	1.528481
C7	C14	1.525343
C7	C13	1.528693
C8	C15	1.392639
C8	C16	1.397962
C9	H26	1.091609
C9	H25	1.092012
C9	H27	1.090821
C10	H29	1.090887
C10	H30	1.091594
C10	H28	1.092006
C11	H31	1.091124
C11	H33	1.091561
C11	H32	1.091533
C12	H34	1.086093
C12	H35	1.090340
C12	H36	1.090744
C13	H37	1.090345
C13	H39	1.090783
C13	H38	1.085841
C14	H40	1.088820
C14	H42	1.090075
C14	H41	1.088612
C15	H43	1.081311
C15	C18	1.389435
C16	H44	1.083077
C16	C19	1.384172
C17	C19	1.392213
C17	C21	1.497496
C17	C18	1.387972
C18	H45	1.083758
C19	H46	1.083715
C20	C23	1.442672
C21	H47	1.089620
C21	H48	1.089599
C22	C23	1.360493
C22	C24	1.422178
C24	H49	1.079603

Solvation input


CPCM Dielectric	-0.03320565Eh
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	-1782.30225399	Eh
Nuclear Repulsion	2276.92868905	Eh
Electronic Energy	-4059.23094304	Eh
One Electron Energy	-6964.99472863	Eh
Two Electron Energy	2905.76378559	Eh
Potential Energy	-3559.02622525	Eh
Kinetic Energy	1776.72397127	Eh
Virial Ratio	2.00313965
Dispersion correction	-0.023076914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.75075	-22.34150	1.40925
y	9.75397	-8.47200	1.28198
z	-21.49458	18.80343	-2.69116
μ [Debye]			8.38092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30225399	Eh
Final Single Point Energy	-1782.3253309
CPCM Dielectric	-0.03320565	Eh
Nuclear Repulsion	2276.92868905	Eh
Dispersion correction	-0.023076914	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License