Pyridaben_CONF73_gas

Title:	Pyridaben_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346114
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_CONF73_gas
Cl	-1.510357	-2.263198	-2.088651
S	-0.227452	-3.397954	0.728115
O	-2.645447	0.371962	-1.747991
N	-2.281188	0.589783	0.505419
N	-1.812124	0.111917	1.644515
C	3.341234	2.307993	0.135546
C	-2.903311	1.951833	0.582447
C	2.804425	0.883943	0.043842
C	4.488686	2.477102	-0.868663
C	2.219470	3.301000	-0.196411
C	3.872745	2.639640	1.529826
C	-4.373496	1.868424	0.166577
C	-2.120684	2.923347	-0.303952
C	-2.838055	2.458116	2.021930
C	2.243649	0.428956	-1.147975
C	2.852247	-0.016267	1.106127
C	1.808496	-1.749964	-0.209703
C	1.751253	-0.859081	-1.274266
C	2.363505	-1.307308	0.983746
C	-2.212408	-0.080779	-0.710699
C	1.244350	-3.128464	-0.339959
C	-1.065282	-1.865864	0.534570
C	-1.574515	-1.393073	-0.625890
C	-1.233691	-1.036557	1.678932
H	5.302877	1.783154	-0.654960
H	4.164483	2.297949	-1.894326
H	4.891060	3.491228	-0.823860
H	1.386816	3.198995	0.501651
H	2.585790	4.327596	-0.133364
H	1.825474	3.158165	-1.202685
H	4.239517	3.666849	1.550029
H	3.097946	2.556830	2.294168
H	4.704995	1.995277	1.817836
H	-4.911966	1.156989	0.794568
H	-4.500778	1.581991	-0.873084
H	-4.838415	2.845550	0.304051
H	-2.189864	2.677821	-1.359128
H	-1.067834	2.943496	-0.017962
H	-2.518849	3.929350	-0.166013
H	-3.381558	1.819976	2.716208
H	-3.299979	3.445521	2.042830
H	-1.816716	2.558254	2.384658
H	2.178518	1.088437	-2.004457
H	3.274977	0.281430	2.055548
H	1.311464	-1.170286	-2.213842
H	2.403206	-1.975216	1.836273
H	0.992399	-3.359634	-1.373366
H	1.947989	-3.887491	0.007125
H	-0.857023	-1.355891	2.640666

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	1.703204
S2	C21	1.838371
S2	C22	1.756906
O3	C20	1.211805
N4	C20	1.390441
N4	N5	1.321331
N4	C7	1.499383
N5	C24	1.286375
C6	C11	1.528565
C6	C10	1.534475
C6	C9	1.534171
C6	C8	1.524628
C7	C14	1.527315
C7	C12	1.530147
C7	C13	1.530375
C8	C16	1.393239
C8	C15	1.393525
C9	H26	1.090499
C9	H27	1.091954
C9	H25	1.090935
C10	H29	1.091817
C10	H30	1.090056
C10	H28	1.091333
C11	H33	1.091235
C11	H31	1.090912
C11	H32	1.091508
C12	H35	1.085882
C12	H36	1.090791
C12	H34	1.091083
C13	H37	1.085571
C13	H38	1.091187
C13	H39	1.090690
C14	H42	1.088454
C14	H41	1.090312
C14	H40	1.088412
C15	H43	1.082921
C15	C18	1.384717
C16	H44	1.081076
C16	C19	1.385869
C17	C21	1.495155
C17	C18	1.389332
C17	C19	1.388632
C18	H45	1.083082
C19	H46	1.083734
C20	C23	1.461580
C21	H48	1.091649
C21	H47	1.088508
C22	C24	1.423262
C22	C23	1.352596
C24	H49	1.081104

Total SCF energy

	Value	Units
Total Energy	-1782.28745751	Eh
Nuclear Repulsion	2518.20953399	Eh
Electronic Energy	-4300.49699150	Eh
One Electron Energy	-7447.49880774	Eh
Two Electron Energy	3147.00181624	Eh
Potential Energy	-3559.07044862	Eh
Kinetic Energy	1776.78299111	Eh
Virial Ratio	2.00309800
Dispersion correction	-0.028786395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.02289	-16.15346	0.86943
y	40.77365	-40.31855	0.45510
z	10.66728	-9.88137	0.78591
μ [Debye]			3.19568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28745751	Eh
Final Single Point Energy	-1782.3162439
Nuclear Repulsion	2518.20953399	Eh
Dispersion correction	-0.028786395	Eh

Report data

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