Cyclaniliprole_CONF21_water

Title:	Cyclaniliprole_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348005
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_CONF21_water
Br	-2.685930	2.696993	-1.753379
Br	3.955751	4.201902	-0.131760
Cl	-6.121868	-1.567064	-1.767087
Cl	1.001842	0.427068	3.060291
O	-1.154142	-1.642174	1.678616
O	0.471800	-0.869891	-0.903643
N	-1.303864	-3.229732	0.070203
N	-0.926731	0.759342	-0.162246
N	2.548335	0.643932	0.520970
N	3.497452	1.572840	0.615115
N	3.514704	-1.473072	0.679847
C	0.244368	-5.015715	-0.394700
C	1.420321	-4.451254	-1.128442
C	1.610298	-5.575331	-0.156492
C	-0.413981	-4.205015	0.691027
C	-1.156748	-5.086410	1.684756
C	-1.560444	-2.028836	0.589086
C	-2.462121	-1.160901	-0.244273
C	-2.145523	0.170114	-0.538483
C	-3.682060	-1.692676	-0.639323
C	-3.081544	0.928582	-1.244568
C	-4.598540	-0.901776	-1.307463
C	-4.314134	0.415152	-1.614178
C	0.286507	0.226578	-0.409001
C	1.425138	1.112828	-0.072309
C	1.669935	2.418650	-0.411550
C	2.691249	-0.590804	1.201800
C	2.980696	2.631189	0.038522
C	1.979453	-0.808542	2.374704
C	2.099707	-2.038633	2.999545
C	3.646531	-2.643293	1.288810
C	2.950872	-2.974286	2.441652
H	-0.438178	-5.635931	-0.969583
H	1.515597	-4.664357	-2.185169
H	1.768993	-3.467242	-0.840101
H	2.089371	-5.353263	0.790069
H	1.832956	-6.559730	-0.546924
H	0.363031	-3.648949	1.222812
H	-1.624469	-4.491969	2.469837
H	-0.464535	-5.782027	2.160190
H	-1.933962	-5.669795	1.188925
H	-1.644755	-3.435527	-0.857678
H	-3.929323	-2.717792	-0.398682
H	-0.955490	1.644415	0.327828
H	-5.035437	1.021575	-2.144608
H	1.024634	3.102217	-0.937255
H	1.553111	-2.252238	3.907527
H	4.333391	-3.348031	0.839104
H	3.076140	-3.946331	2.896758

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	1.882200
Br2	C28	1.856574
Cl3	C22	1.724642
Cl4	C29	1.718280
O5	C17	1.225424
O6	C24	1.217066
N7	C17	1.333126
N7	H42	1.009714
N7	C15	1.458935
N8	H44	1.012104
N8	C24	1.347840
N8	C19	1.405062
N9	N10	1.331374
N9	C27	1.417225
N9	C25	1.354037
N10	C28	1.311335
N11	C27	1.314880
N11	C31	1.325757
C12	H33	1.086751
C12	C15	1.506473
C12	C14	1.495218
C12	C13	1.496616
C13	H35	1.083048
C13	H34	1.082203
C13	C14	1.498108
C14	H36	1.083883
C14	H37	1.082153
C15	H38	1.093505
C15	C16	1.521860
C16	H40	1.090449
C16	H39	1.090172
C16	H41	1.090985
C17	C18	1.503602
C18	C19	1.399427
C18	C20	1.388200
C19	C21	1.396411
C20	H43	1.081624
C20	C22	1.382704
C21	C23	1.385460
C22	C23	1.381760
C23	H45	1.081380
C24	C25	1.481648
C25	C26	1.371197
C26	C28	1.402081
C26	H46	1.077053
C27	C29	1.389161
C29	C30	1.384923
C30	C32	1.382452
C30	H47	1.081122
C31	H48	1.081974
C31	C32	1.386558
C32	H49	1.080595

Solvation input


CPCM Dielectric	-0.05224041Eh
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	-7303.64585735	Eh
Nuclear Repulsion	4873.16926259	Eh
Electronic Energy	-12176.81511994	Eh
One Electron Energy	-19825.84761988	Eh
Two Electron Energy	7649.03249994	Eh
Potential Energy	-14593.56143118	Eh
Kinetic Energy	7289.91557383	Eh
Virial Ratio	2.00188346
Dispersion correction	-0.036073644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.37904	1.36846	-2.01058
y	-114.23238	111.99897	-2.23341
z	22.28896	-22.18759	0.10138
μ [Debye]			7.64268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-7303.64585735	Eh
Final Single Point Energy	-7303.681931
CPCM Dielectric	-0.05224041	Eh
Nuclear Repulsion	4873.16926259	Eh
Dispersion correction	-0.036073644	Eh

Report data

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