Pyridaben_CONF27_gas

Title:	Pyridaben_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346130
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_CONF27_gas
Cl	-2.023238	-2.710365	-1.557906
S	-0.035860	-3.287243	0.978140
O	-3.039365	-0.006823	-1.529772
N	-2.050514	0.687072	0.419252
N	-1.292947	0.444020	1.475157
C	3.237393	2.415482	0.010022
C	-2.581518	2.085053	0.310733
C	2.782634	0.963501	-0.090748
C	3.852467	2.861890	-1.322530
C	2.020690	3.292809	0.335373
C	4.281973	2.621904	1.106899
C	-2.049047	2.735250	-0.968588
C	-2.095270	2.906214	1.503175
C	-4.111159	2.057108	0.334103
C	3.215165	-0.025501	0.788987
C	1.878381	0.581701	-1.081384
C	1.841378	-1.695358	-0.284434
C	2.749016	-1.327756	0.699241
C	1.419606	-0.720513	-1.182745
C	-2.344282	-0.247283	-0.565979
C	1.253980	-3.067976	-0.321489
C	-0.921245	-1.788565	0.717123
C	-1.722857	-1.552368	-0.346299
C	-0.753362	-0.713237	1.633708
H	3.144458	2.791858	-2.148496
H	4.179259	3.901889	-1.262011
H	4.720184	2.252890	-1.579525
H	1.551325	2.979787	1.269345
H	2.316491	4.338729	0.439579
H	1.262649	3.244125	-0.447438
H	4.587109	3.668909	1.132740
H	3.894606	2.375418	2.096796
H	5.179967	2.026503	0.933730
H	-2.421943	2.259243	-1.870292
H	-0.958042	2.711606	-0.983679
H	-2.355242	3.781711	-0.989592
H	-1.010208	2.985421	1.541430
H	-2.439085	2.507153	2.455407
H	-2.500889	3.912523	1.395168
H	-4.473112	1.571261	1.241262
H	-4.535073	1.549416	-0.526834
H	-4.485170	3.081519	0.337806
H	3.924258	0.210256	1.570025
H	1.513540	1.311707	-1.793604
H	3.088065	-2.064720	1.417884
H	0.718074	-0.979946	-1.967006
H	0.820314	-3.299345	-1.293558
H	1.992460	-3.837348	-0.091301
H	-0.128683	-0.838203	2.507099

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	1.702697
S2	C22	1.760134
S2	C21	1.844126
O3	C20	1.212377
N4	N5	1.322088
N4	C20	1.389244
N4	C7	1.499364
N5	C24	1.286676
C6	C10	1.534901
C6	C9	1.534044
C6	C11	1.528691
C6	C8	1.524864
C7	C14	1.530075
C7	C12	1.530668
C7	C13	1.527305
C8	C15	1.392531
C8	C16	1.394562
C9	H27	1.090807
C9	H26	1.091812
C9	H25	1.090138
C10	H29	1.091928
C10	H28	1.091142
C10	H30	1.090775
C11	H32	1.091194
C11	H31	1.090869
C11	H33	1.091276
C12	H36	1.090540
C12	H35	1.091366
C12	H34	1.085681
C13	H38	1.088211
C13	H37	1.088621
C13	H39	1.090344
C14	H40	1.090869
C14	H42	1.090558
C14	H41	1.085664
C15	H43	1.080932
C15	C18	1.386080
C16	C19	1.384381
C16	H44	1.083178
C17	C19	1.391106
C17	C21	1.493482
C17	C18	1.388004
C18	H45	1.083752
C19	H46	1.083752
C20	C23	1.462079
C21	H47	1.089273
C21	H48	1.090996
C22	C24	1.422900
C22	C23	1.352493
C24	H49	1.081042

Total SCF energy

	Value	Units
Total Energy	-1782.28631528	Eh
Nuclear Repulsion	2537.85059244	Eh
Electronic Energy	-4320.13690772	Eh
One Electron Energy	-7486.63544336	Eh
Two Electron Energy	3166.49853564	Eh
Potential Energy	-3559.06755088	Eh
Kinetic Energy	1776.78123560	Eh
Virial Ratio	2.00309834
Dispersion correction	-0.030660840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.57751	-18.48967	1.08784
y	43.93624	-43.25234	0.68390
z	5.41309	-4.80196	0.61113
μ [Debye]			3.61669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28631528	Eh
Final Single Point Energy	-1782.31697612
Nuclear Repulsion	2537.85059244	Eh
Dispersion correction	-0.030660840	Eh

Report data

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