Pyridaben_CONF54_water

Title:	Pyridaben_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345935
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_CONF54_water
Cl	0.288166	-0.760537	2.023538
S	-0.335560	-3.351703	0.121998
O	-1.407719	1.471182	1.383733
N	-2.750928	0.428159	-0.153412
N	-3.050746	-0.633772	-0.887349
C	3.644267	1.894473	0.096663
C	-3.617806	1.638487	-0.383002
C	2.967267	0.602731	-0.345362
C	4.033241	2.726147	-1.130717
C	2.656678	2.690846	0.959210
C	4.903042	1.636575	0.922507
C	-4.293964	2.050748	0.925626
C	-4.714260	1.295934	-1.387105
C	-2.774748	2.771840	-0.968193
C	1.798887	0.659854	-1.107155
C	3.440107	-0.660838	0.004827
C	1.567263	-1.742768	-1.070435
C	1.113137	-0.487928	-1.468228
C	2.749541	-1.812024	-0.344695
C	-1.710746	0.469215	0.749779
C	0.746686	-2.960835	-1.325224
C	-1.267377	-1.859010	0.118485
C	-0.975450	-0.782479	0.885595
C	-2.359729	-1.715026	-0.776601
H	4.513421	3.656640	-0.820697
H	4.736049	2.186739	-1.768289
H	3.167083	2.992604	-1.737926
H	3.114369	3.621071	1.302347
H	1.752414	2.953631	0.408127
H	2.353708	2.121720	1.840359
H	5.348292	2.587575	1.219121
H	4.688538	1.079455	1.836298
H	5.658601	1.084856	0.360367
H	-4.990261	2.862704	0.715017
H	-3.598052	2.406520	1.680010
H	-4.869224	1.224524	1.345252
H	-5.324370	2.190225	-1.514279
H	-5.368757	0.497616	-1.039961
H	-4.322433	1.022281	-2.365073
H	-2.288015	2.458150	-1.892689
H	-2.014652	3.141384	-0.285224
H	-3.432184	3.607624	-1.209316
H	1.399288	1.617635	-1.417748
H	4.350928	-0.765901	0.578537
H	0.204638	-0.404674	-2.054181
H	3.128297	-2.776670	-0.027057
H	0.115593	-2.858222	-2.207535
H	1.358544	-3.855589	-1.447360
H	-2.659674	-2.538379	-1.410891

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	1.700624
S2	C22	1.759667
S2	C21	1.848915
O3	C20	1.223790
N4	C20	1.378194
N4	N5	1.325237
N4	C7	1.506348
N5	C24	1.287975
C6	C9	1.532790
C6	C11	1.527431
C6	C10	1.534122
C6	C8	1.523914
C7	C12	1.529593
C7	C13	1.525705
C7	C14	1.528949
C8	C15	1.395960
C8	C16	1.393850
C9	H25	1.092018
C9	H26	1.091512
C9	H27	1.090840
C10	H29	1.091074
C10	H28	1.092036
C10	H30	1.091842
C11	H31	1.091159
C11	H33	1.091451
C11	H32	1.091517
C12	H36	1.090714
C12	H35	1.086261
C12	H34	1.090164
C13	H37	1.090029
C13	H38	1.089122
C13	H39	1.088502
C14	H42	1.090366
C14	H40	1.090873
C14	H41	1.086626
C15	H43	1.083278
C15	C18	1.384930
C16	C19	1.387183
C16	H44	1.081562
C17	C19	1.388984
C17	C21	1.490621
C17	C18	1.392513
C18	H45	1.084271
C19	H46	1.083924
C20	C23	1.458027
C21	H48	1.090813
C21	H47	1.089624
C22	C24	1.419557
C22	C23	1.353735
C24	H49	1.081758

Solvation input


CPCM Dielectric	-0.02960274Eh
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	-1782.29471654	Eh
Nuclear Repulsion	2535.26591668	Eh
Electronic Energy	-4317.56063322	Eh
One Electron Energy	-7482.61712753	Eh
Two Electron Energy	3165.05649432	Eh
Potential Energy	-3559.04102327	Eh
Kinetic Energy	1776.74630673	Eh
Virial Ratio	2.00312279
Dispersion correction	-0.029832761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.29692	-6.74478	-0.44786
y	29.77466	-30.27598	-0.50131
z	-12.33370	10.53684	-1.79686
μ [Debye]			4.87642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29471654	Eh
Final Single Point Energy	-1782.3245493
CPCM Dielectric	-0.02960274	Eh
Nuclear Repulsion	2535.26591668	Eh
Dispersion correction	-0.029832761	Eh

Report data

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