Pyridaben_CONF6_gas

Title:	Pyridaben_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346119
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_CONF6_gas
Cl	-0.113996	-0.862307	-2.727884
S	-0.400428	-3.498051	-0.814085
O	-1.388312	1.448211	-1.557882
N	-2.305511	0.421762	0.272595
N	-2.501584	-0.659505	1.007502
C	2.914986	2.046501	0.451491
C	-2.916282	1.683883	0.801318
C	2.445331	0.601833	0.564592
C	2.378161	2.631544	-0.862640
C	2.410639	2.913081	1.605259
C	4.448300	2.093675	0.451766
C	-3.906170	2.251186	-0.218727
C	-1.807145	2.687498	1.125881
C	-3.680340	1.376242	2.087432
C	2.816163	-0.324409	-0.413462
C	1.617323	0.148851	1.584375
C	1.486008	-2.055322	0.604619
C	2.344915	-1.621400	-0.400578
C	1.145933	-1.157819	1.605106
C	-1.572349	0.441838	-0.907542
C	0.850574	-3.405944	0.542283
C	-1.180003	-1.949710	-0.506776
C	-1.014606	-0.857748	-1.287814
C	-1.983518	-1.782753	0.655234
H	2.656568	3.683404	-0.954907
H	2.777306	2.111255	-1.733838
H	1.290808	2.561191	-0.916144
H	2.763133	2.554462	2.574095
H	2.775210	3.934295	1.485784
H	1.320749	2.962768	1.634454
H	4.878149	1.519478	-0.369363
H	4.797654	3.122691	0.346671
H	4.855312	1.694138	1.381938
H	-4.405124	3.117486	0.217184
H	-4.675401	1.516358	-0.459954
H	-3.427155	2.569777	-1.139221
H	-2.244164	3.558511	1.615613
H	-1.279533	3.031149	0.240809
H	-1.083592	2.250041	1.816022
H	-3.038300	0.989150	2.876789
H	-4.490510	0.665501	1.933407
H	-4.118318	2.310634	2.440017
H	3.465992	-0.020509	-1.224330
H	1.309636	0.816302	2.377444
H	2.614850	-2.296376	-1.203647
H	0.483511	-1.468065	2.404669
H	1.566094	-4.191903	0.295058
H	0.380917	-3.672042	1.489333
H	-2.192297	-2.626338	1.299927

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	1.698505
S2	C22	1.760550
S2	C21	1.847491
O3	C20	1.212270
N4	C20	1.389479
N4	N5	1.321995
N4	C7	1.498512
N5	C24	1.286146
C6	C11	1.534040
C6	C10	1.528564
C6	C9	1.535382
C6	C8	1.523297
C7	C14	1.527258
C7	C13	1.530611
C7	C12	1.530426
C8	C16	1.389513
C8	C15	1.397151
C9	H25	1.091986
C9	H27	1.090939
C9	H26	1.090414
C10	H28	1.091560
C10	H30	1.091413
C10	H29	1.090901
C11	H33	1.091104
C11	H32	1.091772
C11	H31	1.090287
C12	H36	1.085479
C12	H34	1.090619
C12	H35	1.090816
C13	H38	1.086197
C13	H37	1.090636
C13	H39	1.091418
C14	H42	1.090518
C14	H40	1.088641
C14	H41	1.088693
C15	H43	1.082654
C15	C18	1.380010
C16	H44	1.081259
C16	C19	1.389253
C17	C21	1.493935
C17	C19	1.386412
C17	C18	1.391557
C18	H45	1.083225
C19	H46	1.083677
C20	C23	1.464448
C21	H47	1.091247
C21	H48	1.090087
C22	C24	1.422596
C22	C23	1.352685
C24	H49	1.082060

Total SCF energy

	Value	Units
Total Energy	-1782.28388615	Eh
Nuclear Repulsion	2583.63696809	Eh
Electronic Energy	-4365.92085424	Eh
One Electron Energy	-7578.61017556	Eh
Two Electron Energy	3212.68932132	Eh
Potential Energy	-3559.07442861	Eh
Kinetic Energy	1776.79054246	Eh
Virial Ratio	2.00309172
Dispersion correction	-0.032010768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.74202	-7.63295	0.10907
y	31.48160	-31.65242	-0.17082
z	22.25194	-21.11871	1.13323
μ [Debye]			2.92614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28388615	Eh
Final Single Point Energy	-1782.31589692
Nuclear Repulsion	2583.63696809	Eh
Dispersion correction	-0.032010768	Eh

Report data

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