Pyridaben_CONF77_water

Title:	Pyridaben_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345925
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_CONF77_water
Cl	-1.228844	-2.074367	2.815268
S	-0.114010	-3.390558	0.143517
O	-2.531062	0.472432	2.347118
N	-2.217655	0.570761	0.076940
N	-1.829810	0.000550	-1.052433
C	3.304461	2.339579	-0.834065
C	-2.811438	1.946713	-0.059458
C	2.802894	0.905934	-0.955872
C	4.705087	2.350332	-0.210531
C	3.375786	3.044185	-2.187591
C	2.341136	3.122973	0.067569
C	-4.280770	1.920934	0.360839
C	-2.737721	2.390831	-1.517367
C	-2.000740	2.942514	0.771731
C	2.717984	0.097413	0.182730
C	2.377250	0.353202	-2.159243
C	1.754425	-1.719813	-1.079795
C	2.207056	-1.186736	0.125972
C	1.855571	-0.934509	-2.218957
C	-2.117613	-0.036645	1.313215
C	1.130495	-3.081913	-1.164415
C	-0.983867	-1.876596	0.148554
C	-1.446831	-1.322201	1.295569
C	-1.256350	-1.151991	-1.044682
H	5.069561	3.375575	-0.118953
H	4.715465	1.911804	0.788056
H	5.417685	1.798115	-0.826014
H	3.744631	4.062148	-2.052529
H	4.054726	2.540114	-2.877897
H	2.397987	3.115427	-2.667072
H	2.275454	2.692118	1.067791
H	2.676468	4.156808	0.175676
H	1.333110	3.142596	-0.353118
H	-4.421729	1.703198	1.416332
H	-4.840071	1.188019	-0.222289
H	-4.719645	2.900217	0.167267
H	-3.158510	3.395028	-1.570597
H	-3.317294	1.755603	-2.184988
H	-1.714497	2.442908	-1.888244
H	-0.947491	2.924994	0.485086
H	-2.070964	2.771915	1.842310
H	-2.377400	3.946807	0.575482
H	3.039614	0.481081	1.143435
H	2.422573	0.925389	-3.075574
H	2.135197	-1.768518	1.037303
H	1.504795	-1.320830	-3.168866
H	0.693759	-3.252532	-2.147761
H	1.861944	-3.875563	-0.996407
H	-0.998429	-1.553012	-2.014440

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	1.709607
S2	C21	1.831595
S2	C22	1.746069
O3	C20	1.224359
N4	N5	1.323272
N4	C20	1.381060
N4	C7	1.504801
N5	C24	1.287349
C6	C10	1.527609
C6	C9	1.533187
C6	C11	1.534485
C6	C8	1.523727
C7	C13	1.525835
C7	C12	1.528480
C7	C14	1.529616
C8	C15	1.399046
C8	C16	1.390966
C9	H26	1.090684
C9	H25	1.091948
C9	H27	1.091585
C10	H28	1.091117
C10	H29	1.091590
C10	H30	1.091361
C11	H33	1.092465
C11	H32	1.092222
C11	H31	1.091052
C12	H34	1.086896
C12	H36	1.090448
C12	H35	1.090881
C13	H39	1.089610
C13	H37	1.090096
C13	H38	1.088640
C14	H41	1.086359
C14	H40	1.091699
C14	H42	1.090409
C15	H43	1.083329
C15	C18	1.383224
C16	H44	1.081256
C16	C19	1.390652
C17	C21	1.500588
C17	C19	1.387308
C17	C18	1.393887
C18	H45	1.083586
C19	H46	1.083796
C20	C23	1.450143
C21	H48	1.092302
C21	H47	1.089412
C22	C23	1.355483
C22	C24	1.422361
C24	H49	1.080635

Solvation input


CPCM Dielectric	-0.03066579Eh
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	-1782.29726509	Eh
Nuclear Repulsion	2501.94833050	Eh
Electronic Energy	-4284.24559559	Eh
One Electron Energy	-7415.35525522	Eh
Two Electron Energy	3131.10965963	Eh
Potential Energy	-3559.02565074	Eh
Kinetic Energy	1776.72838565	Eh
Virial Ratio	2.00313434
Dispersion correction	-0.028072136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.34432	-14.15279	1.19153
y	40.24842	-39.98926	0.25916
z	-20.17619	17.52477	-2.65142
μ [Debye]			7.41793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29726509	Eh
Final Single Point Energy	-1782.32533723
CPCM Dielectric	-0.03066579	Eh
Nuclear Repulsion	2501.9483305	Eh
Dispersion correction	-0.028072136	Eh

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