Pyridaben_CONF120_gas

Title:	Pyridaben_CONF120_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346155
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_CONF120_gas
Cl	-1.736731	-2.321552	2.567518
S	0.001661	-3.055418	0.067005
O	-3.356213	0.061711	2.175044
N	-2.689522	0.538470	0.032379
N	-1.966359	0.248690	-1.031595
C	4.273221	2.248541	-0.617420
C	-3.566915	1.747862	-0.088205
C	3.461147	0.973394	-0.809317
C	5.683234	1.874390	-0.142820
C	4.397213	3.054620	-1.910137
C	3.597432	3.136691	0.435095
C	-3.173267	2.778580	0.972284
C	-5.032755	1.331599	0.049473
C	-3.372421	2.378690	-1.465763
C	3.190798	0.148022	0.284252
C	2.965766	0.568473	-2.042491
C	1.963055	-1.409922	-1.082444
C	2.456960	-1.015416	0.157076
C	2.229307	-0.601610	-2.176214
C	-2.682451	-0.213404	1.205340
C	1.186029	-2.684109	-1.259957
C	-1.029652	-1.646528	0.072938
C	-1.786056	-1.358543	1.161043
C	-1.180140	-0.769226	-1.039475
H	6.291713	2.770328	-0.003474
H	5.665977	1.339591	0.807303
H	6.186629	1.236662	-0.870763
H	4.973183	3.962343	-1.724986
H	4.915326	2.499151	-2.693592
H	3.423518	3.361184	-2.296072
H	4.165626	4.058195	0.576228
H	2.586250	3.409172	0.130216
H	3.528218	2.647342	1.406657
H	-2.118426	3.042255	0.881711
H	-3.360563	2.432226	1.984119
H	-3.753937	3.688309	0.814937
H	-5.667215	2.201851	-0.123261
H	-5.265844	0.937379	1.034228
H	-5.292552	0.581655	-0.699125
H	-3.647456	1.707260	-2.277176
H	-2.348818	2.709274	-1.634008
H	-4.020341	3.253970	-1.520563
H	3.555200	0.418067	1.267540
H	3.138769	1.165881	-2.926487
H	2.252084	-1.615666	1.034626
H	1.856099	-0.880042	-3.155617
H	0.694728	-2.715924	-2.233975
H	1.852116	-3.550634	-1.230515
H	-0.635687	-0.920138	-1.958935

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	1.705283
S2	C21	1.816983
S2	C22	1.746028
O3	C20	1.212423
N4	N5	1.318703
N4	C20	1.393270
N4	C7	1.498996
N5	C24	1.286217
C6	C9	1.534070
C6	C10	1.528481
C6	C11	1.534043
C6	C8	1.523906
C7	C13	1.530006
C7	C12	1.530351
C7	C14	1.527559
C8	C15	1.396503
C8	C16	1.389274
C9	H26	1.090432
C9	H25	1.091956
C9	H27	1.090873
C10	H28	1.090864
C10	H29	1.091233
C10	H30	1.091334
C11	H31	1.091757
C11	H32	1.090727
C11	H33	1.090039
C12	H35	1.085749
C12	H34	1.091063
C12	H36	1.090662
C13	H38	1.086040
C13	H37	1.090741
C13	H39	1.091013
C14	H40	1.088510
C14	H41	1.088740
C14	H42	1.090375
C15	H43	1.082852
C15	C18	1.381405
C16	C19	1.389010
C16	H44	1.080868
C17	C21	1.502941
C17	C19	1.385854
C17	C18	1.391397
C18	H45	1.082760
C19	H46	1.084453
C20	C23	1.454933
C21	H48	1.093345
C21	H47	1.091375
C22	C23	1.356118
C22	C24	1.424699
C24	H49	1.079171

Total SCF energy

	Value	Units
Total Energy	-1782.28928393	Eh
Nuclear Repulsion	2416.35422770	Eh
Electronic Energy	-4198.64351163	Eh
One Electron Energy	-7243.63692642	Eh
Two Electron Energy	3044.99341479	Eh
Potential Energy	-3559.06842647	Eh
Kinetic Energy	1776.77914254	Eh
Virial Ratio	2.00310120
Dispersion correction	-0.025266248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.94749	-18.75502	1.19247
y	38.83349	-38.36154	0.47195
z	-17.80636	16.30493	-1.50143
μ [Debye]			5.01901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28928393	Eh
Final Single Point Energy	-1782.31455017
Nuclear Repulsion	2416.3542277	Eh
Dispersion correction	-0.025266248	Eh

Report data

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