Pyridaben_CONF1_water

Title:	Pyridaben_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346004
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_CONF1_water
Cl	0.149663	-1.359251	2.396174
S	-0.318623	-3.538688	0.006734
O	-1.208964	1.122696	1.855754
N	-2.341636	0.470087	-0.026997
N	-2.618356	-0.443821	-0.943959
C	2.906513	2.148361	-0.117861
C	-2.973135	1.819259	-0.249262
C	2.419388	0.776889	-0.568545
C	4.427110	2.242329	-0.285457
C	2.261915	3.283313	-0.911175
C	2.543118	2.329836	1.361985
C	-3.791597	2.233422	0.974198
C	-3.925448	1.745613	-1.438867
C	-1.875551	2.832163	-0.575185
C	1.452766	0.601418	-1.553871
C	2.918797	-0.374092	0.050239
C	1.432642	-1.792845	-1.212987
C	0.970488	-0.663309	-1.873889
C	2.433591	-1.631114	-0.257696
C	-1.483313	0.260285	1.031769
C	0.776488	-3.117380	-1.424624
C	-1.140543	-1.987314	0.116138
C	-0.899449	-1.073184	1.084645
C	-2.061076	-1.603806	-0.894130
H	4.785528	3.220082	0.043116
H	4.953413	1.488450	0.301560
H	4.719094	2.115749	-1.329672
H	1.175692	3.298320	-0.800441
H	2.637580	4.241826	-0.549478
H	2.491341	3.223824	-1.976701
H	1.464834	2.251308	1.515468
H	3.022957	1.582182	1.995243
H	2.860178	3.313005	1.716069
H	-4.339829	3.143613	0.729932
H	-3.188839	2.442699	1.852164
H	-4.525708	1.468317	1.229922
H	-3.423199	1.499122	-2.372336
H	-4.370931	2.733545	-1.556037
H	-4.736549	1.035449	-1.282808
H	-2.338549	3.790242	-0.813546
H	-1.303240	2.515273	-1.448430
H	-1.185526	2.997555	0.248765
H	1.041607	1.451983	-2.080665
H	3.683399	-0.289621	0.813006
H	0.201694	-0.761079	-2.631463
H	2.813205	-2.495276	0.274474
H	0.189204	-3.138259	-2.341697
H	1.491101	-3.941070	-1.459752
H	-2.332111	-2.295734	-1.680087

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	1.703696
S2	C22	1.759057
S2	C21	1.850825
O3	C20	1.223916
N4	N5	1.323866
N4	C20	1.379029
N4	C7	1.506140
N5	C24	1.287870
C6	C9	1.532688
C6	C11	1.534579
C6	C10	1.527406
C6	C8	1.523595
C7	C14	1.528689
C7	C12	1.529139
C7	C13	1.525609
C8	C16	1.398950
C8	C15	1.391408
C9	H25	1.091982
C9	H27	1.091633
C9	H26	1.090833
C10	H30	1.091568
C10	H28	1.091956
C10	H29	1.091190
C11	H32	1.090985
C11	H33	1.092027
C11	H31	1.091980
C12	H36	1.090733
C12	H35	1.085329
C12	H34	1.090262
C13	H37	1.088291
C13	H38	1.090043
C13	H39	1.089299
C14	H42	1.087374
C14	H40	1.090458
C14	H41	1.091108
C15	C18	1.390877
C15	H43	1.081677
C16	H44	1.083312
C16	C19	1.382155
C17	C18	1.387887
C17	C21	1.493225
C17	C19	1.393067
C18	H45	1.083753
C19	H46	1.083553
C20	C23	1.456651
C21	H48	1.091041
C21	H47	1.089202
C22	C23	1.353427
C22	C24	1.419542
C24	H49	1.081644

Solvation input


CPCM Dielectric	-0.02880397Eh
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	-1782.29399342	Eh
Nuclear Repulsion	2586.97072084	Eh
Electronic Energy	-4369.26471427	Eh
One Electron Energy	-7585.99635609	Eh
Two Electron Energy	3216.73164182	Eh
Potential Energy	-3559.04108221	Eh
Kinetic Energy	1776.74708878	Eh
Virial Ratio	2.00312194
Dispersion correction	-0.032307206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.86488	-6.12407	-0.25919
y	35.38637	-35.57248	-0.18611
z	-14.59841	12.49836	-2.10005
μ [Debye]			5.39916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29399342	Eh
Final Single Point Energy	-1782.32630063
CPCM Dielectric	-0.02880397	Eh
Nuclear Repulsion	2586.97072084	Eh
Dispersion correction	-0.032307206	Eh

Report data

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