Cyclaniliprole_CONF3_gas

Title:	Cyclaniliprole_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348036
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_CONF3_gas
Br	-3.127913	3.090059	-0.876809
Br	5.272133	1.875154	-1.003880
Cl	-6.406676	-1.315201	-0.740442
Cl	2.882179	-1.484730	2.086932
O	-0.680255	-1.605326	1.144431
O	-0.091155	-0.202194	-2.017040
N	-1.119883	-2.875071	-0.679406
N	-0.977428	0.967561	-0.291994
N	1.888039	0.983416	0.676423
N	3.182028	1.294070	0.713473
N	0.262593	1.457773	2.269874
C	0.314403	-4.413402	-1.852205
C	0.910789	-3.619698	-2.976256
C	1.727142	-4.660392	-2.276677
C	0.047087	-3.739758	-0.531510
C	-0.153487	-4.754721	0.584549
C	-1.328297	-1.830691	0.140583
C	-2.474896	-0.943184	-0.253719
C	-2.266851	0.430097	-0.400646
C	-3.742822	-1.484261	-0.379965
C	-3.367028	1.242369	-0.654629
C	-4.822074	-0.647876	-0.618663
C	-4.648364	0.717171	-0.750060
C	0.053966	0.489096	-1.032701
C	1.415469	0.886032	-0.599183
C	2.476596	1.159242	-1.422684
C	1.251671	0.673509	1.900219
C	3.535536	1.415578	-0.540981
C	1.677547	-0.412822	2.656456
C	1.055915	-0.643134	3.870612
C	-0.351579	1.220292	3.418148
C	0.027695	0.193136	4.264335
H	-0.407989	-5.179905	-2.121519
H	0.574612	-3.826174	-3.983864
H	1.133121	-2.576122	-2.790789
H	2.521384	-4.328555	-1.619520
H	1.949384	-5.579747	-2.801720
H	0.905513	-3.106475	-0.277928
H	-1.013010	-5.393848	0.377803
H	-0.311699	-4.261639	1.541780
H	0.727745	-5.390617	0.672245
H	-1.521142	-2.813441	-1.602100
H	-3.895217	-2.547980	-0.256883
H	-0.771999	1.567966	0.500746
H	-5.496478	1.360057	-0.937880
H	2.477890	1.174885	-2.498406
H	1.362980	-1.478511	4.484175
H	-1.170524	1.881102	3.672131
H	-0.485233	0.036767	5.202497

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	1.876299
Br2	C28	1.855062
Cl3	C22	1.723693
Cl4	C29	1.710112
O5	C17	1.215919
O6	C24	1.211555
N7	H42	1.008053
N7	C17	1.344079
N7	C15	1.459923
N8	C19	1.401173
N8	H44	1.015443
N8	C24	1.356963
N9	N10	1.331272
N9	C27	1.413748
N9	C25	1.363810
N10	C28	1.308964
N11	C27	1.315291
N11	C31	1.323683
C12	C13	1.499711
C12	C14	1.495664
C12	C15	1.506482
C12	H33	1.087156
C13	H35	1.082996
C13	H34	1.082091
C13	C14	1.496291
C14	H36	1.082955
C14	H37	1.081793
C15	H38	1.096470
C15	C16	1.521830
C16	H40	1.088325
C16	H39	1.090874
C16	H41	1.090240
C17	C18	1.502608
C18	C20	1.384319
C18	C19	1.396700
C19	C21	1.390929
C20	C22	1.386110
C20	H43	1.081606
C21	C23	1.388079
C22	C23	1.382315
C23	H45	1.080683
C24	C25	1.482965
C25	C26	1.370689
C26	C28	1.401593
C26	H46	1.075837
C27	C29	1.390460
C29	C30	1.383345
C30	C32	1.382607
C30	H47	1.081020
C31	C32	1.383810
C31	H48	1.082519
C32	H49	1.080599

Total SCF energy

	Value	Units
Total Energy	-7303.61979424	Eh
Nuclear Repulsion	4900.65495552	Eh
Electronic Energy	-12204.27474976	Eh
One Electron Energy	-19879.86054662	Eh
Two Electron Energy	7675.58579685	Eh
Potential Energy	-14593.62708206	Eh
Kinetic Energy	7290.00728782	Eh
Virial Ratio	2.00186728
Dispersion correction	-0.034824712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.62652	17.51564	-1.11089
y	-80.07321	79.06833	-1.00488
z	12.92625	-12.10767	0.81858
μ [Debye]			4.33891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-7303.61979424	Eh
Final Single Point Energy	-7303.65461895
Nuclear Repulsion	4900.65495552	Eh
Dispersion correction	-0.034824712	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License