Cyclaniliprole_CONF16_water

Title:	Cyclaniliprole_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348006
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_CONF16_water
Br	-2.867389	2.719385	-1.547964
Br	3.769188	4.471197	0.279354
Cl	-5.988235	-1.779844	-1.729521
Cl	3.051611	-0.731728	-1.266710
O	-0.011164	-2.195656	-0.853385
O	-0.367985	-0.057937	1.459143
N	-1.354227	-2.967043	0.807234
N	-0.733090	0.705741	-0.648091
N	2.359999	0.942247	1.072312
N	3.339596	1.843096	1.042953
N	2.632324	-0.758404	2.655173
C	-0.874465	-5.337262	1.108431
C	-0.540224	-5.951367	-0.213422
C	0.156879	-6.417073	1.030326
C	-0.436600	-3.925085	1.406722
C	-0.336686	-3.668442	2.902082
C	-1.068097	-2.183207	-0.232230
C	-2.188074	-1.270994	-0.648569
C	-1.978865	0.094333	-0.868097
C	-3.428939	-1.838830	-0.901027
C	-3.053411	0.861087	-1.321654
C	-4.460935	-1.055916	-1.385589
C	-4.288427	0.298091	-1.601519
C	-0.028152	0.605054	0.496449
C	1.217001	1.406561	0.512837
C	1.458125	2.702547	0.132815
C	2.657588	-0.409054	1.388498
C	2.795894	2.905293	0.498690
C	2.969204	-1.285245	0.357501
C	3.225536	-2.609620	0.671276
C	2.887409	-2.023774	2.958761
C	3.178563	-2.983765	2.001584
H	-1.830669	-5.610748	1.545483
H	-1.267310	-6.609706	-0.670983
H	0.025867	-5.354048	-0.918338
H	1.194647	-6.135583	1.165013
H	-0.093097	-7.393183	1.425155
H	0.543378	-3.757726	0.956700
H	-1.302296	-3.811063	3.391969
H	-0.000071	-2.652248	3.106803
H	0.373530	-4.358507	3.356997
H	-2.246683	-2.849803	1.266183
H	-3.580980	-2.898633	-0.747127
H	-0.319572	1.226018	-1.410946
H	-5.106280	0.902291	-1.969157
H	0.771697	3.405986	-0.308262
H	3.460570	-3.326833	-0.102882
H	2.856640	-2.285287	4.008064
H	3.367042	-4.007125	2.293248

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	1.881247
Br2	C28	1.856735
Cl3	C22	1.724821
Cl4	C29	1.717915
O5	C17	1.226008
O6	C24	1.217302
N7	H42	1.010375
N7	C17	1.332950
N7	C15	1.455771
N8	C24	1.347979
N8	C19	1.405054
N8	H44	1.011748
N9	C25	1.354638
N9	N10	1.331165
N9	C27	1.419347
N10	C28	1.311525
N11	C31	1.326045
N11	C27	1.314211
C12	C13	1.495372
C12	C15	1.508293
C12	H33	1.086340
C12	C14	1.495247
C13	H34	1.082325
C13	H35	1.083585
C13	C14	1.499915
C14	H36	1.083670
C14	H37	1.082205
C15	C16	1.520510
C15	H38	1.091277
C16	H39	1.092123
C16	H40	1.089895
C16	H41	1.089745
C17	C18	1.503270
C18	C20	1.387775
C18	C19	1.398599
C19	C21	1.395806
C20	C22	1.383029
C20	H43	1.081658
C21	C23	1.385840
C22	C23	1.381926
C23	H45	1.081249
C24	C25	1.480908
C25	C26	1.371910
C26	C28	1.401641
C26	H46	1.077292
C27	C29	1.388442
C29	C30	1.384966
C30	H47	1.081183
C30	C32	1.382718
C31	H48	1.081838
C31	C32	1.386557
C32	H49	1.080675

Solvation input


CPCM Dielectric	-0.05461661Eh
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	-7303.64669255	Eh
Nuclear Repulsion	4845.75921623	Eh
Electronic Energy	-12149.40590878	Eh
One Electron Energy	-19771.06968144	Eh
Two Electron Energy	7621.66377265	Eh
Potential Energy	-14593.56540733	Eh
Kinetic Energy	7289.91871477	Eh
Virial Ratio	2.00188315
Dispersion correction	-0.035437399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.18279	5.34079	-1.84200
y	-115.47036	112.92237	-2.54799
z	31.10069	-31.26795	-0.16726
μ [Debye]			8.00291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-7303.64669255	Eh
Final Single Point Energy	-7303.68212995
CPCM Dielectric	-0.05461661	Eh
Nuclear Repulsion	4845.75921623	Eh
Dispersion correction	-0.035437399	Eh

Report data

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