Pyridaben_CONF125_water

Title:	Pyridaben_CONF125_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345984
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_CONF125_water
Cl	-1.674937	-2.218802	2.768806
S	-0.031392	-3.146237	0.269782
O	-3.162676	0.234019	2.316420
N	-2.519295	0.585664	0.139801
N	-1.863264	0.190897	-0.936408
C	3.982800	2.234209	-0.973693
C	-3.297387	1.865569	-0.005623
C	3.274914	0.884509	-0.969509
C	3.026642	3.302313	-1.519563
C	4.427336	2.659640	0.423982
C	5.222324	2.152832	-1.871939
C	-4.788807	1.587934	0.183554
C	-3.095895	2.428576	-1.409562
C	-2.780818	2.901013	0.993618
C	2.774582	0.358589	-2.162193
C	3.084235	0.130071	0.186052
C	1.898239	-1.587569	-1.030292
C	2.098114	-0.849637	-2.193624
C	2.409059	-1.083439	0.158388
C	-2.531913	-0.122196	1.328090
C	1.143284	-2.885161	-1.097570
C	-1.007504	-1.705306	0.225015
C	-1.717393	-1.316681	1.315453
C	-1.150775	-0.882675	-0.925842
H	3.513496	4.279711	-1.528532
H	2.708813	3.086627	-2.540526
H	2.130410	3.383247	-0.901486
H	4.918342	3.632721	0.371777
H	3.584409	2.756912	1.110726
H	5.140379	1.959006	0.862375
H	5.743318	3.112385	-1.888416
H	5.924751	1.399777	-1.509740
H	4.965640	1.901011	-2.902007
H	-5.343555	2.505832	-0.013700
H	-5.043293	1.262925	1.188489
H	-5.138518	0.834394	-0.523379
H	-3.670974	3.352639	-1.471454
H	-3.459687	1.761662	-2.189688
H	-2.055706	2.673941	-1.620461
H	-1.713054	3.076588	0.856055
H	-2.955720	2.627513	2.030386
H	-3.295013	3.845305	0.813036
H	2.898651	0.903034	-3.090443
H	3.454480	0.483313	1.138820
H	1.705786	-1.216461	-3.135093
H	2.267417	-1.627132	1.084747
H	0.636678	-2.997812	-2.056172
H	1.815480	-3.741309	-0.999407
H	-0.679706	-1.130944	-1.864853

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	1.711099
S2	C21	1.821449
S2	C22	1.741000
O3	C20	1.225376
N4	N5	1.320774
N4	C20	1.383205
N4	C7	1.504903
N5	C24	1.288530
C6	C10	1.527121
C6	C11	1.532934
C6	C9	1.533968
C6	C8	1.524077
C7	C12	1.528791
C7	C14	1.528879
C7	C13	1.525982
C8	C16	1.393146
C8	C15	1.396216
C9	H25	1.091977
C9	H26	1.090826
C9	H27	1.091697
C10	H28	1.091191
C10	H30	1.091562
C10	H29	1.091607
C11	H33	1.091027
C11	H31	1.091993
C11	H32	1.091643
C12	H35	1.086411
C12	H34	1.090500
C12	H36	1.090814
C13	H38	1.088906
C13	H39	1.089346
C13	H37	1.090155
C14	H41	1.086407
C14	H40	1.090812
C14	H42	1.090272
C15	H43	1.083264
C15	C18	1.385066
C16	H44	1.081493
C16	C19	1.388969
C17	C21	1.502740
C17	C18	1.392061
C17	C19	1.388540
C18	H45	1.083903
C19	H46	1.083423
C20	C23	1.445821
C21	H48	1.092919
C21	H47	1.090072
C22	C23	1.357949
C22	C24	1.421872
C24	H49	1.079484

Solvation input


CPCM Dielectric	-0.03122946Eh
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	-1782.29972480	Eh
Nuclear Repulsion	2435.44964981	Eh
Electronic Energy	-4217.74937460	Eh
One Electron Energy	-7282.25811430	Eh
Two Electron Energy	3064.50873970	Eh
Potential Energy	-3559.02663099	Eh
Kinetic Energy	1776.72690619	Eh
Virial Ratio	2.00313656
Dispersion correction	-0.025717414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.01681	-17.43726	1.57955
y	39.17789	-38.79284	0.38506
z	-21.40545	18.67028	-2.73517
μ [Debye]			8.08772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.2997248	Eh
Final Single Point Energy	-1782.32544221
CPCM Dielectric	-0.03122946	Eh
Nuclear Repulsion	2435.44964981	Eh
Dispersion correction	-0.025717414	Eh

Report data

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