Pyridaben_CONF14_water

Title:	Pyridaben_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345974
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_CONF14_water
Cl	-1.799182	-2.514266	-1.865157
S	-0.111621	-3.428044	0.786879
O	-2.675522	0.230562	-1.682375
N	-1.964887	0.649173	0.458056
N	-1.355668	0.254351	1.564220
C	2.983672	2.411032	0.153139
C	-2.451480	2.074167	0.462688
C	2.575342	0.955321	-0.039454
C	4.502806	2.493444	0.344788
C	2.603216	3.283213	-1.041550
C	2.282026	2.964440	1.399502
C	-1.698424	2.873617	-0.599526
C	-2.165438	2.706114	1.821390
C	-3.963460	2.110482	0.238717
C	2.877559	0.011730	0.949538
C	1.894040	0.501968	-1.164118
C	1.806810	-1.754479	-0.298318
C	2.502726	-1.313179	0.826505
C	1.513822	-0.830385	-1.290689
C	-2.133202	-0.150040	-0.653771
C	1.290738	-3.152525	-0.386780
C	-0.935461	-1.885653	0.601604
C	-1.597590	-1.495839	-0.512423
C	-0.860731	-0.932212	1.649574
H	4.812200	3.531703	0.481941
H	4.838120	1.934658	1.219377
H	5.032693	2.101173	-0.525287
H	1.524924	3.303481	-1.210714
H	2.922078	4.311018	-0.861013
H	3.083027	2.950416	-1.963730
H	2.555631	4.009700	1.557123
H	1.195103	2.916899	1.297870
H	2.555138	2.413763	2.300856
H	-1.906291	2.546919	-1.614548
H	-0.620741	2.824200	-0.433519
H	-1.994980	3.920078	-0.524751
H	-2.675678	2.197491	2.637755
H	-2.540379	3.728832	1.784659
H	-1.101953	2.753724	2.050874
H	-4.263706	1.787808	-0.753320
H	-4.307179	3.136949	0.367287
H	-4.481347	1.496098	0.976245
H	3.411313	0.316025	1.841643
H	1.636870	1.183122	-1.963577
H	2.737239	-2.010798	1.621884
H	0.974836	-1.144367	-2.176962
H	0.971140	-3.402081	-1.396807
H	2.032527	-3.889018	-0.075550
H	-0.362730	-1.176977	2.577421

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	1.705204
S2	C22	1.758411
S2	C21	1.849323
O3	C20	1.223517
N4	C20	1.379576
N4	N5	1.323114
N4	C7	1.505790
N5	C24	1.288480
C6	C9	1.533391
C6	C10	1.527327
C6	C11	1.533619
C6	C8	1.524113
C7	C13	1.525532
C7	C14	1.528910
C7	C12	1.527911
C8	C15	1.399930
C8	C16	1.390888
C9	H27	1.091644
C9	H25	1.092024
C9	H26	1.090680
C10	H29	1.091169
C10	H28	1.091669
C10	H30	1.091507
C11	H33	1.090997
C11	H32	1.092699
C11	H31	1.091912
C12	H34	1.086375
C12	H35	1.091513
C12	H36	1.090237
C13	H39	1.089004
C13	H38	1.089900
C13	H37	1.088804
C14	H40	1.085543
C14	H41	1.090095
C14	H42	1.090698
C15	H43	1.083208
C15	C18	1.382397
C16	C19	1.391312
C16	H44	1.081315
C17	C19	1.387297
C17	C21	1.492879
C17	C18	1.394371
C18	H45	1.083650
C19	H46	1.083776
C20	C23	1.455347
C21	H48	1.090659
C21	H47	1.088382
C22	C24	1.418758
C22	C23	1.353302
C24	H49	1.081117

Solvation input


CPCM Dielectric	-0.02711697Eh
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	-1782.29517401	Eh
Nuclear Repulsion	2562.71457771	Eh
Electronic Energy	-4345.00975171	Eh
One Electron Energy	-7536.83179128	Eh
Two Electron Energy	3191.82203956	Eh
Potential Energy	-3559.04005955	Eh
Kinetic Energy	1776.74488555	Eh
Virial Ratio	2.00312385
Dispersion correction	-0.031570137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.88676	-16.46653	1.42023
y	43.25129	-42.51744	0.73385
z	9.39706	-8.01478	1.38228
μ [Debye]			5.37173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29517401	Eh
Final Single Point Energy	-1782.32674414
CPCM Dielectric	-0.02711697	Eh
Nuclear Repulsion	2562.71457771	Eh
Dispersion correction	-0.031570137	Eh

Report data

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