Pyridaben_CONF35_water

Title:	Pyridaben_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345945
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_CONF35_water
Cl	0.506644	-0.873837	2.033228
S	-0.283543	-3.409098	0.118059
O	-1.159689	1.411398	1.519656
N	-2.639844	0.416215	0.078152
N	-3.021178	-0.631894	-0.636997
C	3.421891	1.999522	-0.219395
C	-3.487792	1.650254	-0.081137
C	2.786870	0.671647	-0.610969
C	4.721079	1.812795	0.561665
C	3.727797	2.819469	-1.478425
C	2.431654	2.769447	0.664566
C	-4.651736	1.350321	-1.020869
C	-2.655396	2.772086	-0.702130
C	-4.070108	2.056876	1.272905
C	1.577448	0.666210	-1.307755
C	3.338288	-0.564219	-0.277287
C	1.459168	-1.743912	-1.231313
C	0.927187	-0.516088	-1.617511
C	2.683265	-1.750265	-0.574862
C	-1.537277	0.421816	0.905916
C	0.670708	-2.995912	-1.412774
C	-1.197727	-1.908733	0.221041
C	-0.830781	-0.850979	0.982277
C	-2.349656	-1.730044	-0.588103
H	5.137391	2.787585	0.820728
H	4.564404	1.266757	1.493654
H	5.477042	1.280640	-0.018503
H	4.184566	3.774218	-1.209793
H	4.423245	2.292210	-2.134046
H	2.827273	3.038561	-2.053670
H	2.867341	3.718238	0.984711
H	1.503568	2.996351	0.137721
H	2.173299	2.199342	1.559235
H	-5.244428	2.261650	-1.101325
H	-5.305726	0.564693	-0.645291
H	-4.326219	1.079658	-2.023993
H	-3.305939	3.626930	-0.888135
H	-2.237121	2.461752	-1.660649
H	-1.843600	3.112189	-0.064628
H	-3.318405	2.372606	1.990993
H	-4.647194	1.241002	1.709940
H	-4.749527	2.895858	1.121319
H	1.117316	1.600726	-1.605197
H	4.283061	-0.619758	0.246227
H	-0.016964	-0.482381	-2.149521
H	3.121743	-2.692147	-0.265902
H	-0.029635	-2.925801	-2.244440
H	1.303815	-3.869501	-1.572909
H	-2.715438	-2.539696	-1.205120

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	1.701096
S2	C22	1.759953
S2	C21	1.850613
O3	C20	1.224141
N4	C20	1.378724
N4	N5	1.324910
N4	C7	1.505736
N5	C24	1.288125
C6	C10	1.533313
C6	C9	1.527354
C6	C11	1.534516
C6	C8	1.523100
C7	C14	1.529007
C7	C12	1.525720
C7	C13	1.528732
C8	C15	1.395794
C8	C16	1.393833
C9	H25	1.091167
C9	H27	1.091450
C9	H26	1.091471
C10	H28	1.091946
C10	H29	1.091553
C10	H30	1.090803
C11	H32	1.091052
C11	H31	1.092026
C11	H33	1.091879
C12	H34	1.090081
C12	H35	1.089024
C12	H36	1.088796
C13	H37	1.090212
C13	H38	1.090880
C13	H39	1.086780
C14	H41	1.090724
C14	H40	1.086459
C14	H42	1.090174
C15	H43	1.083288
C15	C18	1.384419
C16	C19	1.387195
C16	H44	1.081549
C17	C19	1.389022
C17	C21	1.490671
C17	C18	1.392733
C18	H45	1.084247
C19	H46	1.083910
C20	C23	1.457729
C21	H48	1.090700
C21	H47	1.089525
C22	C24	1.419008
C22	C23	1.353873
C24	H49	1.081685

Solvation input


CPCM Dielectric	-0.02951496Eh
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	-1782.29411047	Eh
Nuclear Repulsion	2554.15220144	Eh
Electronic Energy	-4336.44631191	Eh
One Electron Energy	-7520.43019066	Eh
Two Electron Energy	3183.98387875	Eh
Potential Energy	-3559.04350935	Eh
Kinetic Energy	1776.74939889	Eh
Virial Ratio	2.00312071
Dispersion correction	-0.030676953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.20166	-4.82644	-0.62478
y	31.13944	-31.58691	-0.44747
z	-13.02202	11.25795	-1.76407
μ [Debye]			4.89090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29411047	Eh
Final Single Point Energy	-1782.32478742
CPCM Dielectric	-0.02951496	Eh
Nuclear Repulsion	2554.15220144	Eh
Dispersion correction	-0.030676953	Eh

Report data

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