Cyclaniliprole_CONF80_water

Title:	Cyclaniliprole_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347991
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_CONF80_water
Br	-2.587013	2.649939	-1.829307
Br	3.106785	3.624215	2.952964
Cl	-6.044950	-1.587021	-2.183256
Cl	2.672604	0.916079	-2.338789
O	-1.533115	-1.495920	1.917436
O	0.352822	-0.836123	-0.614131
N	-1.639209	-3.223995	0.455336
N	-1.108509	0.750252	0.075341
N	2.486647	0.574024	0.633495
N	3.271246	1.374178	1.344673
N	3.549484	-1.489221	0.663673
C	0.615713	-3.992098	0.889475
C	1.613466	-5.106265	0.882281
C	1.183871	-4.473773	-0.407153
C	-0.850485	-4.183347	1.222156
C	-1.396097	-5.578291	0.968814
C	-1.868418	-1.965893	0.835504
C	-2.643627	-1.144310	-0.156593
C	-2.264833	0.166804	-0.464436
C	-3.799353	-1.684897	-0.702062
C	-3.073778	0.902421	-1.331497
C	-4.593389	-0.916937	-1.535406
C	-4.245252	0.380707	-1.857812
C	0.119954	0.196815	-0.010427
C	1.182544	0.949033	0.683854
C	1.130600	2.063198	1.489754
C	3.101571	-0.495915	-0.069755
C	2.461983	2.270734	1.858596
C	3.267107	-0.426348	-1.446238
C	3.919547	-1.466962	-2.083529
C	4.176706	-2.487755	0.055078
C	4.382811	-2.520165	-1.313943
H	0.999330	-3.038248	1.235006
H	2.606376	-4.889612	1.256474
H	1.278682	-6.115443	1.084821
H	0.549134	-5.056565	-1.063695
H	1.879645	-3.828671	-0.927938
H	-0.997788	-3.950817	2.277377
H	-1.309104	-5.872972	-0.078455
H	-2.449423	-5.626125	1.242429
H	-0.869127	-6.315267	1.572079
H	-1.845242	-3.479578	-0.500468
H	-4.098812	-2.693243	-0.450892
H	-1.212624	1.628148	0.564108
H	-4.871409	0.966767	-2.516711
H	0.270883	2.641633	1.785816
H	4.066929	-1.452998	-3.154643
H	4.530060	-3.292887	0.685911
H	4.895738	-3.353915	-1.771428

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	1.881110
Br2	C28	1.856158
Cl3	C22	1.725037
Cl4	C29	1.718194
O5	C17	1.226328
O6	C24	1.218871
N7	C17	1.334123
N7	H42	1.010610
N7	C15	1.459608
N8	C19	1.403159
N8	C24	1.350100
N8	H44	1.010166
N9	N10	1.327259
N9	C25	1.357885
N9	C27	1.420374
N10	C28	1.312569
N11	C27	1.313468
N11	C31	1.326976
C12	H33	1.084612
C12	C13	1.495637
C12	C14	1.495346
C12	C15	1.515582
C13	H35	1.082378
C13	H34	1.082972
C13	C14	1.499079
C14	H37	1.082347
C14	H36	1.083321
C15	H38	1.090532
C15	C16	1.519126
C16	H40	1.089334
C16	H41	1.088467
C16	H39	1.091411
C17	C18	1.503398
C18	C19	1.399025
C18	C20	1.387614
C19	C21	1.395464
C20	H43	1.081445
C20	C22	1.383733
C21	C23	1.386198
C22	C23	1.381675
C23	H45	1.081521
C24	C25	1.475451
C25	C26	1.376058
C26	C28	1.397031
C26	H46	1.077661
C27	C29	1.388145
C29	C30	1.383725
C30	H47	1.081296
C30	C32	1.384237
C31	H48	1.082149
C31	C32	1.384828
C32	H49	1.080521

Solvation input


CPCM Dielectric	-0.05565650Eh
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	-7303.64725320	Eh
Nuclear Repulsion	4831.68429696	Eh
Electronic Energy	-12135.33155016	Eh
One Electron Energy	-19743.35886440	Eh
Two Electron Energy	7608.02731424	Eh
Potential Energy	-14593.55594171	Eh
Kinetic Energy	7289.90868851	Eh
Virial Ratio	2.00188460
Dispersion correction	-0.033594326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.17022	-4.17508	-1.00486
y	-107.77947	105.80743	-1.97204
z	-3.45967	1.25500	-2.20467
μ [Debye]			7.94052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-7303.6472532	Eh
Final Single Point Energy	-7303.68084752
CPCM Dielectric	-0.0556565	Eh
Nuclear Repulsion	4831.68429696	Eh
Dispersion correction	-0.033594326	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License