Pyridaben_CONF72_water

Title:	Pyridaben_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345926
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_CONF72_water
Cl	-1.127240	-2.091499	2.821902
S	-0.121348	-3.405130	0.097728
O	-2.422649	0.469543	2.411204
N	-2.200505	0.569003	0.129950
N	-1.869597	-0.005501	-1.015198
C	3.247587	2.346268	-0.864040
C	-2.795936	1.946567	0.016085
C	2.754766	0.906712	-0.944089
C	3.861322	2.674528	0.495801
C	4.309512	2.587896	-1.942771
C	2.060687	3.289263	-1.100562
C	-4.253047	1.917782	0.475433
C	-2.760745	2.397154	-1.441333
C	-1.963761	2.940281	0.827636
C	2.800878	0.025352	0.135510
C	2.201742	0.428651	-2.132709
C	1.719169	-1.719642	-1.138048
C	2.292544	-1.262914	0.042580
C	1.691771	-0.856087	-2.228661
C	-2.056836	-0.041934	1.360236
C	1.089163	-3.076866	-1.240609
C	-0.985304	-1.888635	0.147923
C	-1.397401	-1.333037	1.313753
C	-1.306125	-1.162627	-1.032093
H	4.205419	3.710053	0.501819
H	3.142064	2.567592	1.309899
H	4.723270	2.044066	0.721785
H	4.673517	3.615992	-1.891521
H	5.166555	1.925109	-1.810804
H	3.917813	2.430976	-2.948502
H	1.283483	3.146658	-0.346110
H	2.385266	4.330881	-1.050120
H	1.604329	3.135761	-2.079629
H	-4.366503	1.682529	1.530509
H	-4.829856	1.196050	-0.104490
H	-4.694686	2.901010	0.310135
H	-3.179161	3.403069	-1.478404
H	-3.359996	1.767508	-2.096527
H	-1.747590	2.448078	-1.839494
H	-0.919895	2.929198	0.508768
H	-2.000318	2.764957	1.898831
H	-2.350449	3.943554	0.647167
H	3.225718	0.337167	1.079953
H	2.143847	1.071407	-3.002691
H	2.323913	-1.906261	0.914073
H	1.246529	-1.184660	-3.160496
H	0.621934	-3.222132	-2.213928
H	1.819778	-3.878169	-1.111068
H	-1.095588	-1.566629	-2.012075

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	1.709610
S2	C21	1.834186
S2	C22	1.746052
O3	C20	1.224729
N4	C20	1.381119
N4	N5	1.323223
N4	C7	1.505053
N5	C24	1.287139
C6	C9	1.527610
C6	C11	1.534247
C6	C10	1.532883
C6	C8	1.523680
C7	C13	1.525888
C7	C12	1.528071
C7	C14	1.529247
C8	C15	1.394437
C8	C16	1.395419
C9	H27	1.091561
C9	H25	1.091215
C9	H26	1.091569
C10	H30	1.090663
C10	H28	1.091837
C10	H29	1.091432
C11	H32	1.092183
C11	H33	1.091053
C11	H31	1.092511
C12	H34	1.086923
C12	H36	1.090461
C12	H35	1.090833
C13	H39	1.089775
C13	H37	1.090097
C13	H38	1.088501
C14	H41	1.086063
C14	H40	1.091538
C14	H42	1.090254
C15	H43	1.081522
C15	C18	1.388045
C16	H44	1.083215
C16	C19	1.385579
C17	C21	1.499828
C17	C19	1.391371
C17	C18	1.389691
C18	H45	1.083688
C19	H46	1.083751
C20	C23	1.450504
C21	H48	1.092092
C21	H47	1.089383
C22	C23	1.355608
C22	C24	1.422129
C24	H49	1.080698

Solvation input


CPCM Dielectric	-0.03104902Eh
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	-1782.29719194	Eh
Nuclear Repulsion	2505.45820852	Eh
Electronic Energy	-4287.75540046	Eh
One Electron Energy	-7422.39745717	Eh
Two Electron Energy	3134.64205671	Eh
Potential Energy	-3559.02738672	Eh
Kinetic Energy	1776.73019478	Eh
Virial Ratio	2.00313328
Dispersion correction	-0.028238462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.49576	-13.42638	1.06939
y	40.45357	-40.17269	0.28088
z	-20.41043	17.67326	-2.73717
μ [Debye]			7.50351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29719194	Eh
Final Single Point Energy	-1782.3254304
CPCM Dielectric	-0.03104902	Eh
Nuclear Repulsion	2505.45820852	Eh
Dispersion correction	-0.028238462	Eh

Report data

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