Pyridaben_CONF84_water

Title:	Pyridaben_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345920
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_CONF84_water
Cl	-2.202764	-1.793332	-2.240576
S	-0.215460	-3.373999	-0.308186
O	-3.157468	0.678044	-1.076781
N	-2.060447	0.525022	0.931334
N	-1.287400	-0.148456	1.768117
C	3.359577	2.305077	-0.517469
C	-2.547904	1.859280	1.427684
C	2.929161	0.866579	-0.259823
C	3.862847	2.994419	0.749456
C	4.485523	2.328950	-1.557964
C	2.157215	3.093893	-1.051107
C	-4.073675	1.855551	1.523585
C	-2.037267	2.965934	0.504125
C	-1.988888	2.117370	2.823510
C	2.472167	0.075359	-1.319901
C	2.938783	0.289254	1.004863
C	2.010617	-1.776385	0.155770
C	2.022857	-1.217006	-1.121069
C	2.482693	-1.008651	1.209902
C	-2.418886	0.062555	-0.318395
C	1.454390	-3.144594	0.412710
C	-0.982092	-1.873152	0.150503
C	-1.821909	-1.209339	-0.680827
C	-0.774691	-1.278207	1.425633
H	4.162884	4.017020	0.515617
H	3.093932	3.050384	1.521985
H	4.732017	2.488921	1.174373
H	4.176127	1.900224	-2.512018
H	4.801328	3.356537	-1.749357
H	5.357954	1.772921	-1.209716
H	2.438369	4.131744	-1.242668
H	1.777372	2.678819	-1.985857
H	1.335579	3.099056	-0.331181
H	-4.422103	1.041158	2.160249
H	-4.567844	1.774814	0.559422
H	-4.397123	2.791035	1.980653
H	-2.453129	2.919114	-0.498353
H	-0.948577	2.940050	0.428822
H	-2.314294	3.931021	0.929355
H	-2.354839	3.093474	3.142071
H	-0.900546	2.151329	2.842122
H	-2.325485	1.384765	3.555217
H	2.450016	0.478991	-2.324911
H	3.285500	0.847878	1.863233
H	1.653684	-1.786563	-1.965864
H	2.480373	-1.417444	2.213584
H	2.042138	-3.924831	-0.075680
H	1.440777	-3.370926	1.478065
H	-0.176389	-1.769391	2.179872

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	1.708483
S2	C22	1.746614
S2	C21	1.833226
O3	C20	1.224532
N4	N5	1.323397
N4	C20	1.379919
N4	C7	1.504733
N5	C24	1.287052
C6	C11	1.533843
C6	C9	1.527603
C6	C10	1.533282
C6	C8	1.523455
C7	C12	1.528786
C7	C14	1.525595
C7	C13	1.529181
C8	C15	1.399513
C8	C16	1.390262
C9	H25	1.091062
C9	H27	1.091576
C9	H26	1.091404
C10	H30	1.091596
C10	H28	1.090757
C10	H29	1.091925
C11	H31	1.092189
C11	H32	1.091020
C11	H33	1.092431
C12	H35	1.086431
C12	H36	1.090257
C12	H34	1.090862
C13	H38	1.091598
C13	H39	1.090393
C13	H37	1.086322
C14	H40	1.090037
C14	H41	1.089031
C14	H42	1.088762
C15	H43	1.083261
C15	C18	1.382614
C16	C19	1.390905
C16	H44	1.081237
C17	C19	1.386891
C17	C21	1.499134
C17	C18	1.394049
C18	H45	1.083680
C19	H46	1.083741
C20	C23	1.451018
C21	H48	1.089217
C21	H47	1.092127
C22	C23	1.355378
C22	C24	1.422298
C24	H49	1.080788

Solvation input


CPCM Dielectric	-0.03115110Eh
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	-1782.29748313	Eh
Nuclear Repulsion	2503.44628318	Eh
Electronic Energy	-4285.74376631	Eh
One Electron Energy	-7418.41698894	Eh
Two Electron Energy	3132.67322263	Eh
Potential Energy	-3559.03744705	Eh
Kinetic Energy	1776.73996392	Eh
Virial Ratio	2.00312793
Dispersion correction	-0.027992731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.96779	-19.90871	2.05907
y	38.13471	-38.13064	0.00406
z	14.95474	-12.96174	1.99300
μ [Debye]			7.28386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29748313	Eh
Final Single Point Energy	-1782.32547586
CPCM Dielectric	-0.0311511	Eh
Nuclear Repulsion	2503.44628318	Eh
Dispersion correction	-0.027992731	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License