Pyridaben_CONF34_water

Title:	Pyridaben_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345946
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_CONF34_water
Cl	-1.268973	-2.541659	2.149235
S	-0.313242	-3.301534	-0.899974
O	-2.359848	0.127126	2.293009
N	-2.252384	0.636065	0.059476
N	-1.894025	0.320302	-1.173726
C	3.253274	2.385532	-0.723459
C	-2.854272	2.007011	0.228152
C	2.783773	0.942191	-0.582871
C	2.066184	3.323049	-0.467666
C	4.354459	2.668060	0.305639
C	3.812487	2.681265	-2.113964
C	-1.917830	2.872974	1.070007
C	-4.244468	1.898211	0.856573
C	-3.011581	2.664864	-1.139394
C	2.829135	0.022325	-1.629941
C	2.272123	0.495226	0.636662
C	1.869319	-1.715098	-0.251590
C	2.376461	-1.280376	-1.470223
C	1.823269	-0.805332	0.801220
C	-2.061539	-0.188265	1.149814
C	1.326565	-3.096470	-0.084264
C	-1.091303	-1.797793	-0.428922
C	-1.474524	-1.480763	0.829899
C	-1.341114	-0.816463	-1.422984
H	2.378162	4.365569	-0.560617
H	1.263397	3.150447	-1.187429
H	1.651706	3.193642	0.533144
H	5.217736	2.018262	0.150355
H	4.696858	3.701406	0.219114
H	4.008239	2.523963	1.329805
H	4.138719	3.721426	-2.163385
H	4.677326	2.058712	-2.350752
H	3.067866	2.537140	-2.898832
H	-1.804922	2.517350	2.090761
H	-2.323537	3.883921	1.117472
H	-0.928623	2.936620	0.613181
H	-4.231803	1.547191	1.883799
H	-4.888698	1.240434	0.271757
H	-4.700451	2.888496	0.856269
H	-3.669188	2.103558	-1.801812
H	-2.061483	2.824189	-1.645968
H	-3.465367	3.642187	-0.975607
H	3.220465	0.310678	-2.596025
H	2.214750	1.170106	1.481943
H	2.417590	-1.963469	-2.310667
H	1.435836	-1.115330	1.764512
H	1.948471	-3.841540	-0.582605
H	1.248001	-3.376069	0.964832
H	-1.064333	-0.997542	-2.452353

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	1.705403
S2	C22	1.757415
S2	C21	1.842933
O3	C20	1.222847
N4	N5	1.322465
N4	C20	1.380137
N4	C7	1.506723
N5	C24	1.288439
C6	C11	1.527639
C6	C9	1.534129
C6	C10	1.533451
C6	C8	1.524280
C7	C14	1.525680
C7	C13	1.529508
C7	C12	1.528246
C8	C15	1.394477
C8	C16	1.396003
C9	H26	1.091933
C9	H25	1.092162
C9	H27	1.090944
C10	H28	1.091603
C10	H30	1.090664
C10	H29	1.092029
C11	H31	1.091240
C11	H32	1.091599
C11	H33	1.091444
C12	H36	1.091454
C12	H35	1.090351
C12	H34	1.086810
C13	H37	1.085619
C13	H39	1.090222
C13	H38	1.090739
C14	H41	1.088434
C14	H42	1.089912
C14	H40	1.089178
C15	H43	1.081483
C15	C18	1.388328
C16	C19	1.385641
C16	H44	1.083169
C17	C19	1.392194
C17	C21	1.493576
C17	C18	1.389692
C18	H45	1.083814
C19	H46	1.083575
C20	C23	1.455157
C21	H47	1.090981
C21	H48	1.088554
C22	C24	1.419004
C22	C23	1.353513
C24	H49	1.081202

Solvation input


CPCM Dielectric	-0.02618715Eh
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	-1782.29616945	Eh
Nuclear Repulsion	2518.25210070	Eh
Electronic Energy	-4300.54827015	Eh
One Electron Energy	-7447.98418094	Eh
Two Electron Energy	3147.43591079	Eh
Potential Energy	-3559.03292938	Eh
Kinetic Energy	1776.73675993	Eh
Virial Ratio	2.00312900
Dispersion correction	-0.029248981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.62855	-14.60828	1.02027
y	42.60444	-41.82041	0.78403
z	-10.98262	9.40865	-1.57397
μ [Debye]			5.16744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29616945	Eh
Final Single Point Energy	-1782.32541843
CPCM Dielectric	-0.02618715	Eh
Nuclear Repulsion	2518.2521007	Eh
Dispersion correction	-0.029248981	Eh

Report data

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