Pyridaben_CONF88_water

Title:	Pyridaben_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345917
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_CONF88_water
Cl	-1.896601	-2.563067	2.523189
S	0.107422	-2.868084	0.150339
O	-3.715438	-0.325428	2.212954
N	-2.848100	0.505752	0.257533
N	-2.030422	0.381815	-0.769532
C	4.575315	2.256493	-0.912778
C	-3.774637	1.690888	0.212221
C	3.695125	1.013270	-0.971747
C	5.304657	2.386702	0.422852
C	5.623955	2.191205	-2.029114
C	3.701104	3.500721	-1.111287
C	-3.421196	2.563732	-0.988341
C	-3.596936	2.540336	1.471336
C	-5.216108	1.210908	0.049999
C	2.962854	0.733293	-2.126715
C	3.566576	0.122505	0.092058
C	2.018520	-1.261256	-1.142218
C	2.140455	-0.378340	-2.211480
C	2.745350	-0.994177	0.010350
C	-2.903359	-0.401606	1.298940
C	1.161745	-2.487645	-1.281050
C	-1.043681	-1.565530	0.185057
C	-1.912629	-1.448969	1.224310
C	-1.178126	-0.582566	-0.833593
H	5.926268	3.283465	0.414698
H	4.614256	2.477526	1.263240
H	5.962189	1.537283	0.616699
H	6.252570	3.084108	-2.011038
H	6.276122	1.323867	-1.910158
H	5.168328	2.132808	-3.018420
H	4.311195	4.405233	-1.066170
H	3.195174	3.495461	-2.077654
H	2.936992	3.575287	-0.335309
H	-4.092626	3.422022	-0.971944
H	-3.560944	2.055030	-1.939831
H	-2.401308	2.942696	-0.944111
H	-3.942947	2.053011	2.377091
H	-4.173751	3.457379	1.353280
H	-2.553291	2.825683	1.606596
H	-5.580746	0.648008	0.904876
H	-5.323129	0.594315	-0.843269
H	-5.863890	2.079612	-0.070790
H	3.024758	1.394100	-2.982806
H	4.110165	0.286391	1.012320
H	1.584718	-0.560649	-3.124092
H	2.673570	-1.657703	0.863794
H	0.562523	-2.457133	-2.191217
H	1.782722	-3.383927	-1.355922
H	-0.574177	-0.596943	-1.727069

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	1.711303
S2	C21	1.818022
S2	C22	1.738646
O3	C20	1.225029
N4	C20	1.382346
N4	N5	1.318643
N4	C7	1.505015
N5	C24	1.288621
C6	C9	1.527351
C6	C11	1.533543
C6	C10	1.533008
C6	C8	1.524407
C7	C14	1.527919
C7	C13	1.529219
C7	C12	1.525820
C8	C16	1.393438
C8	C15	1.395908
C9	H27	1.091530
C9	H26	1.091400
C9	H25	1.091169
C10	H30	1.090749
C10	H28	1.092135
C10	H29	1.091672
C11	H31	1.091965
C11	H32	1.090806
C11	H33	1.091590
C12	H35	1.087952
C12	H36	1.088918
C12	H34	1.089839
C13	H39	1.090373
C13	H38	1.089780
C13	H37	1.085173
C14	H40	1.086569
C14	H42	1.090348
C14	H41	1.090673
C15	H43	1.083231
C15	C18	1.385371
C16	H44	1.081309
C16	C19	1.388549
C17	C21	1.502454
C17	C19	1.388534
C17	C18	1.392024
C18	H45	1.083947
C19	H46	1.083414
C20	C23	1.443636
C21	H48	1.092950
C21	H47	1.090139
C22	C23	1.359671
C22	C24	1.421950
C24	H49	1.078546

Solvation input


CPCM Dielectric	-0.03160071Eh
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	-1782.30047721	Eh
Nuclear Repulsion	2385.32911635	Eh
Electronic Energy	-4167.62959356	Eh
One Electron Energy	-7181.87885915	Eh
Two Electron Energy	3014.24926559	Eh
Potential Energy	-3559.03857641	Eh
Kinetic Energy	1776.73809921	Eh
Virial Ratio	2.00313067
Dispersion correction	-0.024680009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.37103	-19.52312	1.84791
y	39.78733	-38.91297	0.87436
z	-18.66674	16.05825	-2.60848
μ [Debye]			8.42385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30047721	Eh
Final Single Point Energy	-1782.32515721
CPCM Dielectric	-0.03160071	Eh
Nuclear Repulsion	2385.32911635	Eh
Dispersion correction	-0.024680009	Eh

Report data

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