Cyclaniliprole_CONF78_water

Title:	Cyclaniliprole_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347992
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_CONF78_water
Br	-2.628674	2.697574	-1.587716
Br	3.152895	2.873064	3.587674
Cl	-6.064739	-1.538514	-2.142135
Cl	2.218219	1.624077	-2.229826
O	-1.425816	-1.719624	1.804746
O	0.354641	-0.797636	-0.735052
N	-1.494102	-3.289296	0.170672
N	-1.097543	0.688733	0.158091
N	2.509983	0.537819	0.554987
N	3.306151	1.173796	1.405766
N	3.738291	-1.323607	-0.087769
C	0.821800	-3.957098	0.423148
C	1.882404	-4.999864	0.264882
C	1.352053	-4.279548	-0.938058
C	-0.613525	-4.269991	0.800155
C	-1.091395	-5.664190	0.432360
C	-1.772233	-2.091581	0.688818
C	-2.606709	-1.205596	-0.193909
C	-2.257690	0.132984	-0.403790
C	-3.771192	-1.719932	-0.744741
C	-3.095270	0.918824	-1.194741
C	-4.600673	-0.900051	-1.490201
C	-4.276681	0.422795	-1.724234
C	0.128034	0.147355	0.001220
C	1.196252	0.783507	0.793993
C	1.147917	1.624578	1.880576
C	3.104696	-0.239086	-0.472858
C	2.493488	1.826287	2.203721
C	3.041195	0.178720	-1.795387
C	3.649666	-0.601700	-2.762133
C	4.327870	-2.070594	-1.012627
C	4.305119	-1.752808	-2.360325
H	1.165175	-3.017981	0.843577
H	2.878090	-4.752851	0.611888
H	1.619998	-6.042885	0.385889
H	0.720046	-4.838550	-1.617721
H	1.982623	-3.548099	-1.427242
H	-0.719808	-4.151761	1.879252
H	-1.039872	-5.849510	-0.642179
H	-2.126099	-5.801799	0.744811
H	-0.495661	-6.423729	0.935373
H	-1.715061	-3.450180	-0.802427
H	-4.047058	-2.750660	-0.568325
H	-1.202380	1.510507	0.737867
H	-4.927811	1.048574	-2.319207
H	0.278491	2.018676	2.381459
H	3.617228	-0.313552	-3.803729
H	4.839359	-2.957906	-0.663017
H	4.792034	-2.391367	-3.083307

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	1.880450
Br2	C28	1.856310
Cl3	C22	1.725150
Cl4	C29	1.719036
O5	C17	1.226235
O6	C24	1.219203
N7	C17	1.334299
N7	H42	1.010756
N7	C15	1.460626
N8	C19	1.403748
N8	C24	1.348977
N8	H44	1.011159
N9	N10	1.327469
N9	C25	1.357710
N9	C27	1.419060
N10	C28	1.312592
N11	C27	1.313743
N11	C31	1.327010
C12	H33	1.084715
C12	C13	1.495757
C12	C14	1.496003
C12	C15	1.516639
C13	H35	1.082309
C13	H34	1.082968
C13	C14	1.499064
C14	H37	1.082560
C14	H36	1.083447
C15	H38	1.090745
C15	C16	1.519021
C16	H39	1.091619
C16	H40	1.089575
C16	H41	1.088495
C17	C18	1.503505
C18	C19	1.399164
C18	C20	1.387075
C19	C21	1.394521
C20	H43	1.081492
C20	C22	1.384180
C21	C23	1.386412
C22	C23	1.381906
C23	H45	1.081463
C24	C25	1.474540
C25	C26	1.374918
C26	C28	1.398453
C26	H46	1.078007
C27	C29	1.388408
C29	C30	1.383434
C30	H47	1.081205
C30	C32	1.384239
C31	H48	1.082206
C31	C32	1.384845
C32	H49	1.080531

Solvation input


CPCM Dielectric	-0.05499705Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-7303.64750783	Eh
Nuclear Repulsion	4848.86779970	Eh
Electronic Energy	-12152.51530753	Eh
One Electron Energy	-19777.81028335	Eh
Two Electron Energy	7625.29497582	Eh
Potential Energy	-14593.55492675	Eh
Kinetic Energy	7289.90741892	Eh
Virial Ratio	2.00188481
Dispersion correction	-0.033644124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.86864	-6.95156	-1.08292
y	-100.47488	99.03749	-1.43739
z	-19.07712	16.51850	-2.55862
μ [Debye]			7.95113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-7303.64750783	Eh
Final Single Point Energy	-7303.68115195
CPCM Dielectric	-0.05499705	Eh
Nuclear Repulsion	4848.8677997	Eh
Dispersion correction	-0.033644124	Eh

Report data

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