Pyridaben_CONF2_gas

Title:	Pyridaben_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346134
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_CONF2_gas
Cl	0.116973	-1.392229	2.341324
S	-0.331846	-3.542635	-0.090545
O	-1.256870	1.093638	1.825360
N	-2.338351	0.473723	-0.096111
N	-2.606155	-0.425280	-1.027839
C	2.918552	2.146437	0.014932
C	-2.987859	1.811776	-0.283863
C	2.441857	0.786443	-0.478059
C	4.445249	2.233606	-0.102653
C	2.309503	3.298805	-0.783199
C	2.499674	2.306142	1.483922
C	-1.904748	2.873974	-0.485828
C	-3.876815	2.132796	0.919565
C	-3.868180	1.778080	-1.531601
C	1.525795	0.630767	-1.511287
C	2.897590	-0.376083	0.148464
C	1.467271	-1.764670	-1.203676
C	1.047759	-0.623333	-1.869739
C	2.419198	-1.623156	-0.198682
C	-1.499997	0.249744	0.989195
C	0.817264	-3.083974	-1.463766
C	-1.146343	-1.986809	0.038305
C	-0.909948	-1.090409	1.023730
C	-2.057606	-1.587548	-0.978715
H	4.801618	3.200765	0.257411
H	4.947582	1.463959	0.484138
H	4.767705	2.121770	-1.138904
H	2.678915	4.249633	-0.396634
H	2.575463	3.253383	-1.840903
H	1.221103	3.320305	-0.704265
H	2.790406	3.289689	1.858749
H	1.420538	2.200459	1.603442
H	2.970464	1.560561	2.125558
H	-1.290091	3.017077	0.398243
H	-2.377481	3.827146	-0.725115
H	-1.257769	2.606048	-1.322901
H	-3.313818	2.253811	1.839708
H	-4.624075	1.351550	1.066469
H	-4.410324	3.064412	0.727507
H	-4.331194	2.759977	-1.632605
H	-4.663922	1.038655	-1.461400
H	-3.303040	1.579974	-2.440413
H	1.150704	1.492505	-2.045947
H	3.619883	-0.307786	0.952256
H	0.313938	-0.701603	-2.663531
H	2.757110	-2.495947	0.346966
H	0.272759	-3.086083	-2.408170
H	1.535431	-3.905033	-1.493235
H	-2.326244	-2.276146	-1.769097

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	1.697562
S2	C22	1.760853
S2	C21	1.848394
O3	C20	1.212617
N4	N5	1.322136
N4	C20	1.389566
N4	C7	1.499166
N5	C24	1.286152
C6	C9	1.533698
C6	C11	1.535870
C6	C10	1.528367
C6	C8	1.523109
C7	C12	1.530420
C7	C13	1.530208
C7	C14	1.527400
C8	C16	1.397029
C8	C15	1.389592
C9	H25	1.091807
C9	H27	1.091009
C9	H26	1.090421
C10	H29	1.091575
C10	H30	1.091470
C10	H28	1.090858
C11	H33	1.090519
C11	H31	1.091964
C11	H32	1.090866
C12	H34	1.086215
C12	H35	1.090537
C12	H36	1.091356
C13	H38	1.091020
C13	H37	1.085483
C13	H39	1.090608
C14	H42	1.088379
C14	H40	1.090278
C14	H41	1.088523
C15	C18	1.389163
C15	H43	1.081271
C16	H44	1.082799
C16	C19	1.380058
C17	C18	1.386463
C17	C21	1.493559
C17	C19	1.391476
C18	H45	1.083847
C19	H46	1.083365
C20	C23	1.464705
C21	H48	1.091224
C21	H47	1.090133
C22	C23	1.352952
C22	C24	1.422722
C24	H49	1.082145

Total SCF energy

	Value	Units
Total Energy	-1782.28357701	Eh
Nuclear Repulsion	2587.42757866	Eh
Electronic Energy	-4369.71115567	Eh
One Electron Energy	-7586.21738349	Eh
Two Electron Energy	3216.50622782	Eh
Potential Energy	-3559.07499075	Eh
Kinetic Energy	1776.79141374	Eh
Virial Ratio	2.00309106
Dispersion correction	-0.032226348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.05401	-6.05605	-0.00204
y	35.44718	-35.36111	0.08607
z	-13.32970	12.22960	-1.10010
μ [Debye]			2.80478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28357701	Eh
Final Single Point Energy	-1782.31580336
Nuclear Repulsion	2587.42757866	Eh
Dispersion correction	-0.032226348	Eh

Report data

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