Cyclaniliprole_CONF5_gas

Title:	Cyclaniliprole_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348032
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_CONF5_gas
Br	-3.556840	1.873407	1.924425
Br	4.684216	0.281000	3.396622
Cl	-6.111422	-1.259295	-1.801511
Cl	3.495560	-0.078705	-1.603090
O	-0.152393	-0.437264	-1.986037
O	-0.518688	-1.481308	1.483147
N	-0.733666	-2.568728	-1.453095
N	-1.068257	0.559805	0.672980
N	1.931338	0.978345	0.746531
N	3.156928	1.125413	1.245570
N	0.705272	2.491443	-0.523477
C	0.512680	-3.953806	-3.066362
C	-0.701089	-4.709066	-3.509372
C	-0.267484	-3.476290	-4.245083
C	0.544633	-3.190194	-1.757573
C	0.956810	-4.089438	-0.600094
C	-0.933707	-1.238093	-1.514872
C	-2.254198	-0.787195	-0.955032
C	-2.270592	0.145262	0.083761
C	-3.433692	-1.235793	-1.523116
C	-3.497670	0.633073	0.518308
C	-4.642032	-0.722170	-1.077796
C	-4.687191	0.219347	-0.066000
C	-0.209608	-0.341385	1.213232
C	1.165331	0.135261	1.496650
C	1.954017	-0.272435	2.541101
C	1.652814	1.578886	-0.502780
C	3.170609	0.388659	2.327953
C	2.364395	1.203408	-1.636885
C	2.091273	1.861972	-2.822662
C	0.422921	3.099994	-1.664580
C	1.108852	2.834332	-2.836759
H	1.465399	-4.422827	-3.291833
H	-0.564360	-5.671725	-3.984004
H	-1.600759	-4.643885	-2.909561
H	-0.868079	-2.582555	-4.134806
H	0.171141	-3.589323	-5.227716
H	1.272794	-2.381905	-1.853781
H	0.260340	-4.922072	-0.478857
H	0.994095	-3.530177	0.334073
H	1.942964	-4.515686	-0.782274
H	-1.358656	-3.085470	-0.854007
H	-3.413144	-1.956292	-2.330084
H	-0.747741	1.510213	0.513997
H	-5.635637	0.611552	0.272269
H	1.683125	-0.946056	3.334939
H	2.626500	1.596229	-3.723388
H	-0.375382	3.830740	-1.636485
H	0.864086	3.360835	-3.748084

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	1.875925
Br2	C28	1.855977
Cl3	C22	1.723767
Cl4	C29	1.710114
O5	C17	1.213991
O6	C24	1.211532
N7	C17	1.347005
N7	H42	1.008237
N7	C15	1.453608
N8	H44	1.015520
N8	C24	1.356943
N8	C19	1.401654
N9	N10	1.331443
N9	C27	1.413861
N9	C25	1.363905
N10	C28	1.309407
N11	C27	1.315684
N11	C31	1.323697
C12	H33	1.085583
C12	C15	1.515603
C12	C13	1.496633
C12	C14	1.491999
C13	C14	1.499674
C13	H34	1.081981
C13	H35	1.083249
C14	H37	1.082006
C14	H36	1.082422
C15	C16	1.522592
C15	H38	1.092156
C16	H40	1.089418
C16	H39	1.092267
C16	H41	1.089668
C17	C18	1.503471
C18	C19	1.396007
C18	C20	1.383895
C19	C21	1.390148
C20	H43	1.082007
C20	C22	1.386436
C21	C23	1.388361
C22	C23	1.382832
C23	H45	1.080648
C24	C25	1.482557
C25	C26	1.370810
C26	H46	1.075791
C26	C28	1.400919
C27	C29	1.390513
C29	C30	1.383607
C30	C32	1.382329
C30	H47	1.080923
C31	C32	1.383865
C31	H48	1.082620
C32	H49	1.080569

Total SCF energy

	Value	Units
Total Energy	-7303.61682266	Eh
Nuclear Repulsion	4902.07645252	Eh
Electronic Energy	-12205.69327518	Eh
One Electron Energy	-19882.49774289	Eh
Two Electron Energy	7676.80446771	Eh
Potential Energy	-14593.62540787	Eh
Kinetic Energy	7290.00858522	Eh
Virial Ratio	2.00186670
Dispersion correction	-0.035438656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.41116	9.74665	-0.66451
y	-48.01057	47.95022	-0.06036
z	-73.10602	71.57729	-1.52874
μ [Debye]			4.23974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-7303.61682266	Eh
Final Single Point Energy	-7303.65226131
Nuclear Repulsion	4902.07645252	Eh
Dispersion correction	-0.035438656	Eh

Report data

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