Cyclaniliprole_CONF29_gas

Title:	Cyclaniliprole_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348037
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_CONF29_gas
Br	-2.850678	2.780340	0.158966
Br	3.754180	0.816991	3.847748
Cl	-6.208985	-0.915368	-2.127362
Cl	1.386215	2.819290	-1.430828
O	-1.463112	-2.682889	1.077038
O	0.178381	-0.381878	-1.214629
N	-1.231423	-3.129875	-1.144168
N	-1.086566	0.289156	0.541301
N	2.503708	0.528513	0.186591
N	3.452578	0.712484	1.096772
N	3.650096	-0.410661	-1.592923
C	1.160477	-3.701691	-1.028732
C	1.813092	-3.251876	0.238585
C	2.225524	-4.544388	-0.395616
C	-0.262014	-4.209709	-1.031925
C	-0.497973	-5.202219	-2.163022
C	-1.690792	-2.433201	-0.086364
C	-2.614760	-1.302398	-0.459731
C	-2.315222	0.000760	-0.064998
C	-3.803630	-1.581713	-1.112916
C	-3.242241	1.006298	-0.320968
C	-4.717445	-0.564184	-1.337981
C	-4.453553	0.733162	-0.937683
C	0.094271	0.040451	-0.082746
C	1.283123	0.326661	0.740109
C	1.462141	0.375300	2.100685
C	2.857923	0.551032	-1.184730
C	2.834752	0.622468	2.248445
C	2.403801	1.568432	-2.018139
C	2.792136	1.546834	-3.345371
C	4.034273	-0.424770	-2.858624
C	3.626874	0.530098	-3.776124
H	1.443240	-3.161487	-1.927976
H	2.505755	-2.422807	0.180314
H	1.232347	-3.291298	1.150464
H	1.924082	-5.466692	0.087542
H	3.194118	-4.599239	-0.874601
H	-0.459402	-4.707155	-0.079279
H	-1.511651	-5.601831	-2.135957
H	0.200101	-6.034644	-2.087163
H	-0.342737	-4.736569	-3.139141
H	-1.295148	-2.674452	-2.041312
H	-4.031315	-2.594513	-1.416823
H	-1.083583	0.767266	1.427354
H	-5.172294	1.518835	-1.121416
H	0.737567	0.205357	2.878780
H	2.452311	2.318115	-4.022556
H	4.692630	-1.233578	-3.151054
H	3.955559	0.482424	-4.804925

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	1.879064
Br2	C28	1.854982
Cl3	C22	1.723701
Cl4	C29	1.716118
O5	C17	1.211481
O6	C24	1.211031
N7	C15	1.455470
N7	C17	1.347340
N7	H42	1.008136
N8	H44	1.006821
N8	C24	1.358552
N8	C19	1.400131
N9	C27	1.416509
N9	N10	1.327640
N9	C25	1.355343
N10	C28	1.310024
N11	C31	1.322796
N11	C27	1.311111
C12	C14	1.498432
C12	H33	1.086469
C12	C13	1.494768
C12	C15	1.510488
C13	C14	1.497631
C13	H34	1.081912
C13	H35	1.081824
C14	H36	1.083953
C14	H37	1.081947
C15	H38	1.092680
C15	C16	1.523198
C16	H41	1.092582
C16	H40	1.089033
C16	H39	1.089938
C17	C18	1.507261
C18	C19	1.394187
C18	C20	1.384947
C19	C21	1.391399
C20	H43	1.081649
C20	C22	1.386029
C21	C23	1.386441
C22	C23	1.383107
C23	H45	1.080569
C24	C25	1.473898
C25	C26	1.373164
C26	H46	1.076717
C26	C28	1.402493
C27	C29	1.391366
C29	C30	1.383046
C30	C32	1.384228
C30	H47	1.081173
C31	H48	1.083106
C31	C32	1.385479
C32	H49	1.081082

Total SCF energy

	Value	Units
Total Energy	-7303.61704783	Eh
Nuclear Repulsion	4889.58367398	Eh
Electronic Energy	-12193.20072181	Eh
One Electron Energy	-19857.35482625	Eh
Two Electron Energy	7664.15410444	Eh
Potential Energy	-14593.61873533	Eh
Kinetic Energy	7290.00168750	Eh
Virial Ratio	2.00186768
Dispersion correction	-0.034406534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.26182	-6.67385	-0.41203
y	-74.72258	74.86219	0.13961
z	-52.60013	50.77471	-1.82542
μ [Debye]			4.76980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-7303.61704783	Eh
Final Single Point Energy	-7303.65145436
Nuclear Repulsion	4889.58367398	Eh
Dispersion correction	-0.034406534	Eh

Report data

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