Cyclaniliprole_CONF47_water

Title:	Cyclaniliprole_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347996
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_CONF47_water
Br	-2.740723	2.597349	-1.724855
Br	3.665975	4.540105	0.138029
Cl	-5.903159	-1.873104	-1.842483
Cl	3.104449	-1.282619	-0.342669
O	0.056918	-2.402573	-1.237994
O	-0.265761	-0.215016	1.226802
N	-1.155853	-3.062589	0.565010
N	-0.595302	0.555184	-0.881041
N	2.268162	1.098778	1.260877
N	3.178139	2.066691	1.281229
N	2.409303	0.019085	3.317809
C	-0.546528	-5.431107	0.842742
C	-1.962647	-5.913142	0.879680
C	-1.221451	-5.847872	-0.423370
C	-0.199013	-3.986291	1.143847
C	-0.120524	-3.745143	2.644160
C	-0.938996	-2.331738	-0.530183
C	-2.066028	-1.405856	-0.886979
C	-1.850678	-0.041194	-1.093732
C	-3.317765	-1.964662	-1.100973
C	-2.932230	0.738626	-1.507019
C	-4.357490	-1.167818	-1.544790
C	-4.179272	0.186794	-1.754801
C	0.079259	0.478050	0.286433
C	1.266955	1.350305	0.381160
C	1.539582	2.572234	-0.184951
C	2.517100	-0.079531	2.012086
C	2.738124	2.958860	0.425726
C	2.918600	-1.240873	1.364698
C	3.192698	-2.361595	2.130315
C	2.683832	-1.049990	4.053400
C	3.072288	-2.261122	3.504585
H	0.195396	-6.121561	1.230405
H	-2.161234	-6.884658	1.313559
H	-2.751839	-5.188387	1.044674
H	-1.519136	-5.084812	-1.132449
H	-0.907091	-6.776507	-0.882290
H	0.775306	-3.764816	0.702778
H	-1.084466	-3.932719	3.122089
H	0.176366	-2.719270	2.864070
H	0.611424	-4.412761	3.098100
H	-1.987105	-2.868914	1.105347
H	-3.470267	-3.025008	-0.948067
H	-0.195926	1.098560	-1.634568
H	-5.003581	0.801186	-2.089849
H	0.952684	3.122099	-0.901908
H	3.505466	-3.285485	1.663620
H	2.591150	-0.935069	5.125250
H	3.282144	-3.109201	4.140282

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	1.881217
Br2	C28	1.855805
Cl3	C22	1.724860
Cl4	C29	1.717959
O5	C17	1.223870
O6	C24	1.218061
N7	C17	1.334398
N7	H42	1.010175
N7	C15	1.450455
N8	H44	1.011218
N8	C19	1.406013
N8	C24	1.350547
N9	C27	1.419400
N9	N10	1.328656
N9	C25	1.356312
N10	C28	1.312046
N11	C31	1.326417
N11	C27	1.313871
C12	C13	1.496367
C12	C14	1.494073
C12	C15	1.516220
C12	H33	1.085109
C13	H35	1.084120
C13	H34	1.082373
C13	C14	1.500524
C14	H36	1.083360
C14	H37	1.082494
C15	H38	1.092195
C15	C16	1.521595
C16	H41	1.089735
C16	H40	1.090376
C16	H39	1.092147
C17	C18	1.501586
C18	C19	1.396934
C18	C20	1.387409
C19	C21	1.395951
C20	C22	1.383099
C20	H43	1.082114
C21	C23	1.386012
C22	C23	1.382331
C23	H45	1.081305
C24	C25	1.476626
C25	C26	1.374015
C26	C28	1.399610
C26	H46	1.077417
C27	C29	1.388895
C29	C30	1.384672
C30	C32	1.383189
C30	H47	1.081296
C31	H48	1.081970
C31	C32	1.385257
C32	H49	1.080457

Solvation input


CPCM Dielectric	-0.05485741Eh
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	-7303.64595240	Eh
Nuclear Repulsion	4837.18307542	Eh
Electronic Energy	-12140.82902782	Eh
One Electron Energy	-19753.49931863	Eh
Two Electron Energy	7612.67029082	Eh
Potential Energy	-14593.56143527	Eh
Kinetic Energy	7289.91548287	Eh
Virial Ratio	2.00188349
Dispersion correction	-0.035105608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.31395	9.87287	-1.44108
y	-111.82672	109.61479	-2.21193
z	34.58188	-34.03846	0.54342
μ [Debye]			6.85092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-7303.6459524	Eh
Final Single Point Energy	-7303.681058
CPCM Dielectric	-0.05485741	Eh
Nuclear Repulsion	4837.18307542	Eh
Dispersion correction	-0.035105608	Eh

Report data

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