Pyridaben_CONF48_water

Title:	Pyridaben_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345941
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_CONF48_water
Cl	-1.010666	-2.142188	-2.292653
S	-0.394390	-3.417052	0.683856
O	-2.057841	0.545000	-2.093625
N	-2.275081	0.628202	0.187808
N	-2.082604	0.089134	1.380173
C	3.239024	2.294211	0.509590
C	-2.912099	1.992775	0.188310
C	2.736709	0.865586	0.335893
C	3.539777	2.970063	-0.826964
C	2.169985	3.118472	1.236997
C	4.524934	2.282378	1.344669
C	-1.929629	3.020414	-0.372618
C	-3.253091	2.394219	1.619963
C	-4.215562	1.955368	-0.610104
C	2.427895	0.093347	1.462390
C	2.561871	0.269844	-0.907884
C	1.798217	-1.793695	0.095415
C	1.969553	-1.206157	1.348683
C	2.096392	-1.036283	-1.026803
C	-1.916798	0.019114	-0.997864
C	1.278852	-3.188541	-0.050589
C	-1.131515	-1.854650	0.377841
C	-1.359543	-1.315165	-0.843029
C	-1.534968	-1.071422	1.490820
H	3.893543	3.987319	-0.651530
H	4.317646	2.448071	-1.387172
H	2.654747	3.039888	-1.462127
H	1.945266	2.717558	2.226291
H	2.509280	4.147991	1.370077
H	1.237948	3.147005	0.668889
H	4.897679	3.299923	1.480085
H	4.365692	1.858386	2.337065
H	5.310404	1.703134	0.855812
H	-1.687122	2.859432	-1.419409
H	-1.001518	3.025432	0.201091
H	-2.373678	4.012568	-0.286787
H	-2.374902	2.474962	2.258209
H	-3.962643	1.714088	2.089339
H	-3.719775	3.378438	1.576004
H	-4.717980	2.916314	-0.496836
H	-4.888018	1.187158	-0.226077
H	-4.069793	1.787450	-1.673028
H	2.545726	0.512924	2.454192
H	2.783936	0.814628	-1.815290
H	1.731242	-1.767139	2.244987
H	1.969962	-1.464140	-2.013717
H	1.267455	-3.498517	-1.093465
H	1.888872	-3.905936	0.501184
H	-1.391226	-1.436511	2.498575

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	1.705020
S2	C22	1.754451
S2	C21	1.841566
O3	C20	1.223577
N4	C20	1.380280
N4	N5	1.322640
N4	C7	1.505939
N5	C24	1.288037
C6	C10	1.533418
C6	C9	1.527614
C6	C11	1.533317
C6	C8	1.524290
C7	C13	1.525471
C7	C14	1.529013
C7	C12	1.528375
C8	C15	1.400255
C8	C16	1.390129
C9	H25	1.091209
C9	H26	1.091508
C9	H27	1.091598
C10	H29	1.092127
C10	H28	1.090841
C10	H30	1.091904
C11	H33	1.091544
C11	H32	1.090861
C11	H31	1.092096
C12	H36	1.090374
C12	H34	1.086506
C12	H35	1.091127
C13	H37	1.088620
C13	H39	1.090144
C13	H38	1.089200
C14	H42	1.085934
C14	H40	1.090262
C14	H41	1.090789
C15	C18	1.382649
C15	H43	1.083328
C16	C19	1.391682
C16	H44	1.081429
C17	C19	1.386346
C17	C21	1.495544
C17	C18	1.394718
C18	H45	1.083907
C19	H46	1.083072
C20	C23	1.454238
C21	H47	1.088028
C21	H48	1.091436
C22	C24	1.419487
C22	C23	1.354092
C24	H49	1.081444

Solvation input


CPCM Dielectric	-0.02716622Eh
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	-1782.29560301	Eh
Nuclear Repulsion	2529.10765001	Eh
Electronic Energy	-4311.40325301	Eh
One Electron Energy	-7469.94572244	Eh
Two Electron Energy	3158.54246943	Eh
Potential Energy	-3559.03764637	Eh
Kinetic Energy	1776.74204336	Eh
Virial Ratio	2.00312570
Dispersion correction	-0.029054069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.11948	-13.30943	0.81005
y	40.12148	-39.74036	0.38112
z	13.12492	-11.42232	1.70261
μ [Debye]			4.88945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29560301	Eh
Final Single Point Energy	-1782.32465708
CPCM Dielectric	-0.02716622	Eh
Nuclear Repulsion	2529.10765001	Eh
Dispersion correction	-0.029054069	Eh

Report data

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