Cyclaniliprole_CONF15_gas

Title:	Cyclaniliprole_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348043
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H17Br2Cl2N5O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Cyclaniliprole_CONF15_gas
Br	-3.147086	3.016383	-0.941858
Br	5.281367	2.007089	-0.956793
Cl	-6.307954	-1.474913	-0.820336
Cl	2.950588	-1.272930	2.233531
O	-0.618997	-1.561800	1.221827
O	-0.012892	-0.226790	-1.969968
N	-0.997552	-2.891732	-0.579756
N	-0.954470	0.961041	-0.286867
N	1.894875	1.102179	0.711962
N	3.180076	1.446654	0.753915
N	0.230211	1.583011	2.262812
C	0.935913	-3.695823	-1.747532
C	1.800444	-4.810545	-2.237013
C	0.513705	-4.503614	-2.940437
C	0.178787	-3.740996	-0.437855
C	-0.223125	-5.127530	0.045846
C	-1.241327	-1.833957	0.213546
C	-2.402531	-0.986545	-0.227741
C	-2.227051	0.388241	-0.402591
C	-3.652959	-1.562604	-0.374228
C	-3.342267	1.166336	-0.695668
C	-4.746959	-0.760828	-0.660657
C	-4.606624	0.605842	-0.812946
C	0.099534	0.493890	-1.002698
C	1.443729	0.941295	-0.565134
C	2.509720	1.208715	-1.384370
C	1.250536	0.819167	1.937870
C	3.548922	1.526501	-0.499325
C	1.701153	-0.221644	2.742476
C	1.068378	-0.425379	3.955776
C	-0.393499	1.369966	3.410624
C	0.006591	0.389872	4.301776
H	1.287416	-2.695718	-1.978100
H	2.731229	-4.550249	-2.723168
H	1.851205	-5.728044	-1.665531
H	-0.292552	-5.219864	-2.836851
H	0.553093	-4.029565	-3.912011
H	0.804806	-3.280880	0.329318
H	-0.766671	-5.045994	0.986343
H	0.650902	-5.752601	0.225707
H	-0.869987	-5.643617	-0.665530
H	-1.440740	-2.897733	-1.485733
H	-3.782671	-2.627113	-0.232326
H	-0.778370	1.594388	0.487051
H	-5.466342	1.222273	-1.033914
H	2.526039	1.181659	-2.459738
H	1.393430	-1.225381	4.606053
H	-1.237483	2.012452	3.626755
H	-0.515298	0.252905	5.238047

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C21	1.876534
Br2	C28	1.855157
Cl3	C22	1.723984
Cl4	C29	1.710355
O5	C17	1.215728
O6	C24	1.211458
N7	H42	1.008586
N7	C17	1.344486
N7	C15	1.457792
N8	C19	1.400341
N8	H44	1.015425
N8	C24	1.357044
N9	N10	1.331227
N9	C27	1.413548
N9	C25	1.363961
N10	C28	1.308829
N11	C27	1.315336
N11	C31	1.323584
C12	H33	1.084862
C12	C14	1.501269
C12	C13	1.493188
C12	C15	1.513451
C13	H35	1.082115
C13	H34	1.081879
C13	C14	1.498235
C14	H37	1.081772
C14	H36	1.083418
C15	H38	1.091861
C15	C16	1.522490
C16	H39	1.089323
C16	H41	1.091253
C16	H40	1.089489
C17	C18	1.503741
C18	C20	1.384512
C18	C19	1.396926
C19	C21	1.391055
C20	C22	1.386262
C20	H43	1.081730
C21	C23	1.387986
C22	C23	1.382271
C23	H45	1.080708
C24	C25	1.482732
C25	C26	1.370765
C26	C28	1.401511
C26	H46	1.075832
C27	C29	1.390588
C29	C30	1.383477
C30	C32	1.382658
C30	H47	1.080982
C31	C32	1.383766
C31	H48	1.082502
C32	H49	1.080616

Total SCF energy

	Value	Units
Total Energy	-7303.61704534	Eh
Nuclear Repulsion	4882.98326751	Eh
Electronic Energy	-12186.60031285	Eh
One Electron Energy	-19844.54959495	Eh
Two Electron Energy	7657.94928211	Eh
Potential Energy	-14593.61989851	Eh
Kinetic Energy	7290.00285317	Eh
Virial Ratio	2.00186752
Dispersion correction	-0.034244243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.51985	17.43489	-1.08496
y	-82.44692	81.42330	-1.02362
z	12.06230	-11.20386	0.85844
μ [Debye]			4.37445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-7303.61704534	Eh
Final Single Point Energy	-7303.65128958
Nuclear Repulsion	4882.98326751	Eh
Dispersion correction	-0.034244243	Eh

Report data

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