fluindapyr_CONF28_water

Title:	fluindapyr_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422586
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
fluindapyr_CONF28_water
F	5.052445	1.822123	0.203132
F	-5.666524	1.726398	-0.337489
F	-4.138708	1.669936	-1.894396
O	-1.369551	1.776598	-0.476616
N	-0.171909	0.046528	0.381117
N	-3.993043	-1.712159	0.629629
N	-4.724768	-0.674551	0.238816
C	4.454950	-1.124855	-0.007166
C	3.504398	-2.329159	0.209058
C	2.065527	-1.853804	-0.056264
C	3.503463	0.041830	0.145095
C	2.175508	-0.364650	0.150480
C	5.566819	-1.136501	1.041028
C	5.073649	-1.130269	-1.408206
C	1.552503	-2.196751	-1.455211
C	1.134884	0.551628	0.295639
C	3.777111	1.391990	0.237433
C	1.444015	1.905187	0.414291
C	2.767052	2.323414	0.372222
C	-1.322520	0.648604	-0.005018
C	-2.538699	-0.146994	0.186714
C	-3.863632	0.280342	-0.037590
C	-2.684552	-1.450684	0.622496
C	-4.329998	1.600799	-0.543810
C	-4.621646	-2.941129	1.066203
H	3.581233	-2.659155	1.247258
H	3.781213	-3.181089	-0.415082
H	1.389787	-2.311259	0.674462
H	6.295224	-0.341322	0.885176
H	5.163975	-1.035588	2.050010
H	6.106648	-2.084457	0.995436
H	4.314744	-1.145930	-2.191029
H	5.697809	-0.250276	-1.570739
H	5.705116	-2.010962	-1.540823
H	2.200344	-1.789632	-2.232131
H	0.548912	-1.806144	-1.630213
H	1.509876	-3.278214	-1.589500
H	0.672598	2.645166	0.556706
H	3.004427	3.375362	0.461217
H	-0.234320	-0.904185	0.709151
H	-1.969668	-2.199752	0.924840
H	-3.827310	2.447307	-0.082037
H	-4.094264	-3.792453	0.645093
H	-4.611533	-3.012017	2.151627
H	-5.647974	-2.950873	0.715332

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C17	1.346354
F2	C24	1.358177
F3	C24	1.365816
O4	C20	1.223514
N5	C20	1.354807
N5	C16	1.403617
N5	H40	1.007649
N6	C23	1.334380
N6	N7	1.328453
N6	C25	1.447793
N7	C22	1.315210
C8	C14	1.531578
C8	C11	1.513164
C8	C13	1.528103
C8	C9	1.549403
C9	H27	1.091770
C9	H26	1.092090
C9	C10	1.538411
C10	C15	1.529006
C10	C12	1.507454
C10	H28	1.095377
C11	C17	1.380703
C11	C12	1.388783
C12	C16	1.394107
C13	H31	1.091840
C13	H30	1.091106
C13	H29	1.089575
C14	H33	1.091046
C14	H32	1.090410
C14	H34	1.091768
C15	H35	1.090435
C15	H37	1.090602
C15	H36	1.091052
C16	C18	1.393471
C17	C19	1.380557
C18	C19	1.388204
C18	H38	1.078395
C19	H39	1.082064
C20	C21	1.465888
C21	C22	1.410098
C21	C23	1.382312
C22	C24	1.489081
C23	H41	1.078691
C24	H42	1.087431
C25	H44	1.087783
C25	H45	1.084691
C25	H43	1.086378

Solvation input


CPCM Dielectric	-0.04367650Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1237.13598052	Eh
Nuclear Repulsion	2232.39569807	Eh
Electronic Energy	-3469.53167859	Eh
One Electron Energy	-6128.50549463	Eh
Two Electron Energy	2658.97381604	Eh
Potential Energy	-2469.29493044	Eh
Kinetic Energy	1232.15894992	Eh
Virial Ratio	2.00403928
Dispersion correction	-0.022559765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.85504	-30.81536	1.03968
y	-29.34774	25.18912	-4.15861
z	3.19647	-1.17488	2.02159
μ [Debye]			12.04657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.13598052	Eh
Final Single Point Energy	-1237.15854028
CPCM Dielectric	-0.0436765	Eh
Nuclear Repulsion	2232.39569807	Eh
Dispersion correction	-0.022559765	Eh

Report data

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