Cyclaniliprole_CONF74_water

Title:	Cyclaniliprole_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347993
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_CONF74_water
Br	-3.187850	2.769149	-1.094565
Br	4.367003	3.581369	-1.050849
Cl	-6.008504	-1.915883	-1.547383
Cl	3.060350	-1.505751	1.016703
O	0.094371	-1.846966	-1.510457
O	-0.309421	-0.052007	1.192555
N	-0.970463	-3.037526	0.098543
N	-0.832087	0.836977	-0.819172
N	2.158435	1.318321	1.198323
N	3.262102	2.008691	0.945386
N	1.646518	1.236676	3.471062
C	-0.131005	-5.334016	-0.208963
C	-1.491171	-5.955969	-0.241961
C	-0.830499	-5.518544	-1.516078
C	0.100465	-3.967094	0.405555
C	0.264482	-4.060100	1.914710
C	-0.889372	-2.067044	-0.814214
C	-2.131807	-1.232096	-0.947071
C	-2.054969	0.163546	-0.968153
C	-3.352199	-1.869423	-1.115454
C	-3.232007	0.889948	-1.137848
C	-4.496935	-1.117417	-1.316601
C	-4.453823	0.264197	-1.330465
C	-0.017490	0.650335	0.239063
C	1.270409	1.364203	0.173796
C	1.841117	2.151934	-0.799888
C	2.082062	0.589242	2.415718
C	3.074540	2.514375	-0.252577
C	2.503467	-0.732294	2.446417
C	2.443634	-1.415876	3.647483
C	1.586528	0.583051	4.624852
C	1.969987	-0.740648	4.759237
H	0.693492	-6.012525	-0.016055
H	-1.573025	-7.016240	-0.041037
H	-2.334979	-5.374840	0.112078
H	-1.234204	-4.648057	-2.019061
H	-0.455133	-6.280017	-2.187507
H	1.016254	-3.553917	-0.017979
H	-0.632077	-4.467805	2.385520
H	0.459748	-3.079421	2.349218
H	1.099968	-4.712842	2.165852
H	-1.812978	-3.111517	0.650696
H	-3.406671	-2.950305	-1.114502
H	-0.541237	1.447908	-1.568997
H	-5.358824	0.838106	-1.474633
H	1.440591	2.426086	-1.762312
H	2.754384	-2.449492	3.711853
H	1.217433	1.138996	5.476359
H	1.901532	-1.236484	5.716803

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	1.880218
Br2	C28	1.856388
Cl3	C22	1.725007
Cl4	C29	1.718266
O5	C17	1.225128
O6	C24	1.219695
N7	H42	1.010039
N7	C17	1.334742
N7	C15	1.450944
N8	C24	1.348431
N8	C19	1.403975
N8	H44	1.009984
N9	N10	1.326148
N9	C27	1.421070
N9	C25	1.356595
N10	C28	1.313777
N11	C27	1.312486
N11	C31	1.327425
C12	C14	1.493952
C12	C13	1.495983
C12	H33	1.085073
C12	C15	1.516472
C13	C14	1.500401
C13	H34	1.082241
C13	H35	1.084005
C14	H37	1.082385
C14	H36	1.083382
C15	C16	1.520888
C15	H38	1.090305
C16	H41	1.089578
C16	H40	1.090256
C16	H39	1.091652
C17	C18	1.502809
C18	C20	1.387045
C18	C19	1.397915
C19	C21	1.393512
C20	C22	1.384339
C20	H43	1.082254
C21	C23	1.386182
C22	C23	1.382356
C23	H45	1.081288
C24	C25	1.473958
C25	C26	1.376331
C26	C28	1.397228
C26	H46	1.077887
C27	C29	1.387437
C29	C30	1.383266
C30	C32	1.384295
C30	H47	1.081236
C31	H48	1.081836
C31	C32	1.384659
C32	H49	1.080496

Solvation input


CPCM Dielectric	-0.05705086Eh
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	-7303.64824442	Eh
Nuclear Repulsion	4814.78094927	Eh
Electronic Energy	-12118.42919369	Eh
One Electron Energy	-19709.34179655	Eh
Two Electron Energy	7590.91260286	Eh
Potential Energy	-14593.57277435	Eh
Kinetic Energy	7289.92452993	Eh
Virial Ratio	2.00188256
Dispersion correction	-0.033555891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.47193	11.55858	-1.91335
y	-100.03984	97.86224	-2.17759
z	32.30476	-31.18881	1.11595
μ [Debye]			7.89521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-7303.64824442	Eh
Final Single Point Energy	-7303.68180031
CPCM Dielectric	-0.05705086	Eh
Nuclear Repulsion	4814.78094927	Eh
Dispersion correction	-0.033555891	Eh

Report data

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