Pyridaben_CONF66_water

Title:	Pyridaben_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345928
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_CONF66_water
Cl	-0.939736	-2.075507	2.406733
S	-0.386337	-3.434113	-0.539930
O	-2.025616	0.593930	2.155697
N	-2.292650	0.609480	-0.121781
N	-2.119950	0.038424	-1.302249
C	3.223964	2.293476	-0.731952
C	-2.940550	1.969116	-0.146864
C	2.736761	0.861100	-0.542049
C	3.326777	2.680202	-2.205917
C	2.241857	3.252786	-0.049048
C	4.610043	2.448397	-0.093936
C	-4.223165	1.948167	0.684955
C	-3.319801	2.326107	-1.580608
C	-1.952762	3.019760	0.358632
C	2.583933	0.343863	0.744912
C	2.421363	0.018208	-1.607499
C	1.818573	-1.781112	-0.111161
C	2.130429	-0.948899	0.958430
C	1.970195	-1.277450	-1.398293
C	-1.900260	0.039214	1.072418
C	1.305433	-3.164600	0.134297
C	-1.128029	-1.867314	-0.266264
C	-1.332799	-1.293743	0.943041
C	-1.563200	-1.119815	-1.392015
H	3.672727	3.711665	-2.290698
H	4.037637	2.053562	-2.747582
H	2.363830	2.617317	-2.716071
H	2.572002	4.286371	-0.173345
H	1.242133	3.169041	-0.479866
H	2.158874	3.061828	1.021819
H	4.972855	3.470646	-0.219923
H	4.594901	2.236494	0.975934
H	5.336675	1.778079	-0.556776
H	-4.049503	1.814041	1.748350
H	-4.900214	1.165046	0.341405
H	-4.733936	2.902635	0.555158
H	-3.791332	3.308585	-1.553317
H	-4.036787	1.628874	-2.011878
H	-2.458518	2.393288	-2.242722
H	-2.407045	4.005649	0.255551
H	-1.039791	3.015348	-0.238836
H	-1.682740	2.891617	1.403194
H	2.815521	0.956928	1.607398
H	2.523362	0.363329	-2.627304
H	2.019683	-1.311973	1.972925
H	1.724070	-1.896939	-2.252894
H	1.900238	-3.915556	-0.388571
H	1.322064	-3.410517	1.194085
H	-1.438083	-1.512551	-2.391785

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	1.705300
S2	C21	1.841007
S2	C22	1.754953
O3	C20	1.223486
N4	C20	1.380320
N4	N5	1.322662
N4	C7	1.506325
N5	C24	1.288234
C6	C9	1.527318
C6	C11	1.533714
C6	C10	1.533352
C6	C8	1.524838
C7	C12	1.528876
C7	C14	1.528105
C7	C13	1.525417
C8	C16	1.394678
C8	C15	1.395406
C9	H25	1.091231
C9	H26	1.091513
C9	H27	1.091549
C10	H28	1.092128
C10	H30	1.090920
C10	H29	1.091817
C11	H33	1.091577
C11	H31	1.092016
C11	H32	1.090758
C12	H34	1.085798
C12	H36	1.090295
C12	H35	1.090734
C13	H39	1.088447
C13	H37	1.090114
C13	H38	1.089127
C14	H40	1.090402
C14	H42	1.086482
C14	H41	1.091102
C15	C18	1.386539
C15	H43	1.083219
C16	H44	1.081441
C16	C19	1.387822
C17	C21	1.495861
C17	C18	1.390632
C17	C19	1.390458
C18	H45	1.083184
C19	H46	1.083830
C20	C23	1.454484
C21	H48	1.088073
C21	H47	1.091384
C22	C24	1.419663
C22	C23	1.354006
C24	H49	1.081405

Solvation input


CPCM Dielectric	-0.02708758Eh
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	-1782.29555705	Eh
Nuclear Repulsion	2525.49479095	Eh
Electronic Energy	-4307.79034800	Eh
One Electron Energy	-7462.69426729	Eh
Two Electron Energy	3154.90391929	Eh
Potential Energy	-3559.03537400	Eh
Kinetic Energy	1776.73981695	Eh
Virial Ratio	2.00312693
Dispersion correction	-0.028967636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.56749	-12.79591	0.77158
y	39.82386	-39.47087	0.35298
z	-14.75111	13.07094	-1.68017
μ [Debye]			4.78432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29555705	Eh
Final Single Point Energy	-1782.32452469
CPCM Dielectric	-0.02708758	Eh
Nuclear Repulsion	2525.49479095	Eh
Dispersion correction	-0.028967636	Eh

Report data

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