Cyclaniliprole_CONF72_water

Title:	Cyclaniliprole_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347994
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_CONF72_water
Br	-2.618699	2.482542	0.719622
Br	3.978629	-0.093890	3.453531
Cl	-6.512535	-0.386353	-1.883243
Cl	2.041096	3.405179	-0.758620
O	-2.266703	-3.552684	0.128031
O	-0.124806	0.690097	-1.308131
N	-1.027824	-2.637024	-1.542642
N	-1.116555	-0.209536	0.508492
N	2.404466	0.531052	-0.038221
N	3.435148	0.458140	0.793814
N	3.045084	-0.135865	-2.172251
C	1.160544	-3.289597	-0.673327
C	1.123522	-3.700263	0.764922
C	2.069199	-4.372418	-0.184802
C	0.034026	-3.635049	-1.617259
C	0.527891	-3.716034	-3.052256
C	-2.014155	-2.639265	-0.648700
C	-2.870289	-1.403860	-0.664547
C	-2.397941	-0.232834	-0.081111
C	-4.144860	-1.468786	-1.204614
C	-3.220012	0.891736	-0.073975
C	-4.932999	-0.331624	-1.191241
C	-4.488393	0.854970	-0.629736
C	-0.051717	0.270338	-0.165817
C	1.224917	0.253839	0.571738
C	1.520742	-0.013755	1.888349
C	2.659286	0.852397	-1.398274
C	2.909519	0.130853	1.952199
C	2.546467	2.165419	-1.833320
C	2.833970	2.446683	-3.157049
C	3.325829	0.131305	-3.441706
C	3.231172	1.404401	-3.977414
H	1.630318	-2.334028	-0.887385
H	1.532693	-3.015502	1.497494
H	0.272557	-4.270673	1.114266
H	1.845671	-5.391085	-0.479499
H	3.126266	-4.155360	-0.103769
H	-0.393897	-4.598717	-1.331946
H	0.934948	-2.757166	-3.381124
H	-0.270800	-4.001666	-3.736733
H	1.321052	-4.458233	-3.133003
H	-0.903241	-1.807316	-2.106144
H	-4.504542	-2.388441	-1.646328
H	-1.005056	-0.641661	1.416355
H	-5.126209	1.728213	-0.626906
H	0.843298	-0.268687	2.686649
H	2.751411	3.455372	-3.537640
H	3.637622	-0.704794	-4.053710
H	3.466076	1.580317	-5.017338

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	1.876709
Br2	C28	1.856745
Cl3	C22	1.725339
Cl4	C29	1.716795
O5	C17	1.225327
O6	C24	1.219189
N7	H42	1.010678
N7	C15	1.459160
N7	C17	1.331160
N8	H44	1.011622
N8	C24	1.348648
N8	C19	1.410718
N9	C27	1.420542
N9	N10	1.326614
N9	C25	1.356552
N10	C28	1.313491
N11	C31	1.327296
N11	C27	1.313218
C12	C14	1.495598
C12	H33	1.086103
C12	C13	1.496188
C12	C15	1.509764
C13	C14	1.499358
C13	H34	1.083042
C13	H35	1.082382
C14	H37	1.082160
C14	H36	1.083741
C15	H38	1.092327
C15	C16	1.519762
C16	H39	1.092372
C16	H40	1.089955
C16	H41	1.089258
C17	C18	1.503144
C18	C20	1.385792
C18	C19	1.390975
C19	C21	1.393022
C20	H43	1.081780
C20	C22	1.383647
C21	C23	1.385284
C22	C23	1.385990
C23	H45	1.081374
C24	C25	1.474467
C25	C26	1.375712
C26	C28	1.397745
C26	H46	1.077592
C27	C29	1.387811
C29	C30	1.383483
C30	C32	1.384601
C30	H47	1.081258
C31	C32	1.384455
C31	H48	1.082047
C32	H49	1.080541

Solvation input


CPCM Dielectric	-0.05134753Eh
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	-7303.64867933	Eh
Nuclear Repulsion	4905.40095075	Eh
Electronic Energy	-12209.04963008	Eh
One Electron Energy	-19889.04065328	Eh
Two Electron Energy	7679.99102320	Eh
Potential Energy	-14593.56931574	Eh
Kinetic Energy	7289.92063641	Eh
Virial Ratio	2.00188315
Dispersion correction	-0.035079949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.21317	-2.11148	0.10170
y	-58.16697	58.70699	0.54002
z	-57.66628	55.70436	-1.96192
μ [Debye]			5.17871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-7303.64867933	Eh
Final Single Point Energy	-7303.68375928
CPCM Dielectric	-0.05134753	Eh
Nuclear Repulsion	4905.40095075	Eh
Dispersion correction	-0.035079949	Eh

Report data

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