Cyclaniliprole_CONF43_water

Title:	Cyclaniliprole_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347998
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_CONF43_water
Br	-2.763880	2.578779	-1.742032
Br	3.675523	4.551784	0.186378
Cl	-5.860586	-1.941710	-1.849238
Cl	3.181791	-1.107723	-0.594026
O	0.105795	-2.354044	-1.108201
O	-0.289655	-0.165625	1.282124
N	-1.156052	-3.036987	0.652500
N	-0.608084	0.582340	-0.835639
N	2.300636	1.075591	1.229205
N	3.223999	2.031686	1.241832
N	2.486548	-0.189173	3.179969
C	-0.588660	-5.409284	0.969265
C	-2.013038	-5.865124	1.015391
C	-1.273009	-5.832438	-0.289663
C	-0.215976	-3.966119	1.248507
C	-0.133860	-3.703821	2.744838
C	-0.915612	-2.302726	-0.435564
C	-2.048819	-1.400279	-0.832124
C	-1.850563	-0.035936	-1.058462
C	-3.288033	-1.980960	-1.060446
C	-2.935671	0.720650	-1.503378
C	-4.331512	-1.207531	-1.536058
C	-4.169473	0.145945	-1.765664
C	0.061534	0.513778	0.334265
C	1.258318	1.376058	0.416008
C	1.511969	2.620740	-0.106582
C	2.582163	-0.159439	1.869557
C	2.746821	2.967471	0.455399
C	2.986362	-1.247450	1.107228
C	3.264336	-2.439764	1.755178
C	2.768681	-1.325127	3.803100
C	3.150253	-2.476615	3.132769
H	0.141281	-6.106725	1.366884
H	-2.228172	-6.826377	1.463932
H	-2.789343	-5.124589	1.170902
H	-1.557178	-5.073594	-1.008867
H	-0.976825	-6.773296	-0.735390
H	0.761823	-3.767809	0.804942
H	0.178993	-2.679266	2.948044
H	0.588211	-4.375235	3.209327
H	-1.100526	-3.868921	3.225657
H	-2.008880	-2.860876	1.164509
H	-3.427842	-3.040857	-0.892888
H	-0.199038	1.112915	-1.593216
H	-4.995953	0.741863	-2.127488
H	0.891747	3.207945	-0.763336
H	3.575809	-3.311739	1.196688
H	2.685674	-1.318255	4.881799
H	3.360346	-3.384479	3.679696

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	1.881253
Br2	C28	1.856046
Cl3	C22	1.724867
Cl4	C29	1.718133
O5	C17	1.224070
O6	C24	1.217932
N7	C17	1.334479
N7	H42	1.010190
N7	C15	1.449915
N8	H44	1.011312
N8	C19	1.405585
N8	C24	1.349728
N9	C25	1.355727
N9	C27	1.419369
N9	N10	1.329239
N10	C28	1.312200
N11	C27	1.314232
N11	C31	1.326003
C12	C13	1.496252
C12	C14	1.494086
C12	C15	1.516441
C12	H33	1.085052
C13	H35	1.084078
C13	H34	1.082349
C13	C14	1.500626
C14	H36	1.083444
C14	H37	1.082410
C15	H38	1.091864
C15	C16	1.521364
C16	H39	1.090359
C16	H40	1.089924
C16	H41	1.092194
C17	C18	1.501942
C18	C19	1.397128
C18	C20	1.387434
C19	C21	1.395648
C20	C22	1.383202
C20	H43	1.082129
C21	C23	1.386127
C22	C23	1.382343
C23	H45	1.081251
C24	C25	1.477329
C25	C26	1.373562
C26	H46	1.077409
C26	C28	1.400323
C27	C29	1.388629
C29	C30	1.385179
C30	H47	1.081326
C30	C32	1.382798
C31	C32	1.385953
C31	H48	1.081910
C32	H49	1.080502

Solvation input


CPCM Dielectric	-0.05515051Eh
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	-7303.64569939	Eh
Nuclear Repulsion	4842.75318929	Eh
Electronic Energy	-12146.39888869	Eh
One Electron Energy	-19764.67942519	Eh
Two Electron Energy	7618.28053650	Eh
Potential Energy	-14593.56257156	Eh
Kinetic Energy	7289.91687217	Eh
Virial Ratio	2.00188326
Dispersion correction	-0.035351346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.37607	9.86523	-1.51084
y	-112.28096	109.94067	-2.34029
z	34.72121	-34.39201	0.32919
μ [Debye]			7.12971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-7303.64569939	Eh
Final Single Point Energy	-7303.68105074
CPCM Dielectric	-0.05515051	Eh
Nuclear Repulsion	4842.75318929	Eh
Dispersion correction	-0.035351346	Eh

Report data

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