Pyridaben_CONF18_water

Title:	Pyridaben_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345964
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_CONF18_water
Cl	0.216378	-0.670293	-2.266849
S	-0.351574	-3.403045	-0.577658
O	-1.328667	1.545413	-1.272691
N	-2.605475	0.393781	0.242821
N	-2.910519	-0.731428	0.871363
C	3.342047	1.996668	0.136069
C	-3.343721	1.619279	0.714457
C	2.730519	0.634872	0.443616
C	2.641447	3.129452	0.884150
C	4.825094	2.008194	0.521902
C	3.200382	2.258456	-1.369714
C	-4.389888	1.216472	1.749073
C	-4.075311	2.279087	-0.454340
C	-2.356503	2.576431	1.382255
C	1.618715	0.474328	1.264181
C	3.258219	-0.515698	-0.152262
C	1.524529	-1.897601	0.800032
C	1.029047	-0.771529	1.444174
C	2.664996	-1.753404	0.012649
C	-1.636290	0.491053	-0.732561
C	0.785873	-3.192056	0.868728
C	-1.252253	-1.905416	-0.378689
C	-0.972942	-0.765838	-1.054429
C	-2.280474	-1.820961	0.595436
H	2.711070	3.013684	1.967425
H	3.108767	4.081871	0.628193
H	1.584603	3.205962	0.620550
H	4.957404	1.833769	1.591436
H	5.396736	1.248747	-0.013199
H	5.270252	2.977289	0.286136
H	2.151935	2.235979	-1.674495
H	3.603287	3.240609	-1.626377
H	3.735484	1.517982	-1.966102
H	-4.911435	2.125173	2.049858
H	-3.955891	0.774989	2.643993
H	-5.133371	0.529255	1.347783
H	-4.738100	1.569524	-0.951295
H	-3.410907	2.711638	-1.195344
H	-4.695004	3.085416	-0.061488
H	-1.826343	2.081665	2.197694
H	-2.913497	3.410830	1.809682
H	-1.623302	2.991092	0.695204
H	1.177976	1.323826	1.768086
H	4.134995	-0.442885	-0.784479
H	0.159084	-0.858876	2.084912
H	3.079420	-2.616657	-0.495197
H	1.450092	-4.054896	0.804527
H	0.199237	-3.281749	1.782366
H	-2.578089	-2.697527	1.155005

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	1.701051
S2	C22	1.758893
S2	C21	1.852116
O3	C20	1.223947
N4	N5	1.324467
N4	C20	1.378460
N4	C7	1.506417
N5	C24	1.288478
C6	C10	1.532458
C6	C11	1.534922
C6	C9	1.527634
C6	C8	1.524152
C7	C12	1.525500
C7	C14	1.528625
C7	C13	1.528613
C8	C16	1.399053
C8	C15	1.391118
C9	H25	1.091666
C9	H27	1.091906
C9	H26	1.091331
C10	H28	1.091711
C10	H30	1.092198
C10	H29	1.090810
C11	H33	1.091015
C11	H31	1.092080
C11	H32	1.092169
C12	H34	1.090055
C12	H35	1.088183
C12	H36	1.089067
C13	H38	1.085182
C13	H39	1.090192
C13	H37	1.090749
C14	H42	1.086999
C14	H41	1.090485
C14	H40	1.091240
C15	H43	1.081581
C15	C18	1.390060
C16	H44	1.083391
C16	C19	1.382398
C17	C18	1.388690
C17	C21	1.491960
C17	C19	1.393352
C18	H45	1.083979
C19	H46	1.083910
C20	C23	1.457191
C21	H47	1.090780
C21	H48	1.089459
C22	C23	1.353986
C22	C24	1.418905
C24	H49	1.081693

Solvation input


CPCM Dielectric	-0.02910665Eh
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	-1782.29401069	Eh
Nuclear Repulsion	2558.56903906	Eh
Electronic Energy	-4340.86304975	Eh
One Electron Energy	-7529.21729630	Eh
Two Electron Energy	3188.35424654	Eh
Potential Energy	-3559.03409610	Eh
Kinetic Energy	1776.74008541	Eh
Virial Ratio	2.00312591
Dispersion correction	-0.030857117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.61695	-6.94137	-0.32442
y	29.76540	-30.42983	-0.66442
z	17.33129	-15.53434	1.79695
μ [Debye]			4.93904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29401069	Eh
Final Single Point Energy	-1782.32486781
CPCM Dielectric	-0.02910665	Eh
Nuclear Repulsion	2558.56903906	Eh
Dispersion correction	-0.030857117	Eh

Report data

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