bixafen_CONF21_octanol

Title:	bixafen_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423322
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12Cl2F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
bixafen_CONF21_octanol
Cl	-0.573310	2.775643	1.994273
Cl	0.654356	4.739282	-0.138612
F	5.320110	-3.021347	-0.027987
F	-2.469940	-2.739625	1.508407
F	-2.870634	-3.375938	-0.534836
O	-0.033793	-0.508467	-1.978017
N	-0.023818	-1.713257	-0.066486
N	-3.704516	0.861057	-0.507317
N	-4.117273	-0.278636	0.024116
C	2.320965	-1.010309	-0.027012
C	1.354028	-2.023407	-0.077500
C	-1.987499	-0.479360	-0.671451
C	1.945531	0.418671	-0.001476
C	-3.092777	-1.103198	-0.055093
C	-0.612365	-0.911545	-0.984880
C	-2.443091	0.790685	-0.949151
C	3.666291	-1.366305	-0.026576
C	1.741222	-3.355562	-0.106548
C	1.022012	0.902724	0.919047
C	2.488158	1.297886	-0.933763
C	4.018732	-2.700378	-0.047211
C	3.080116	-3.710421	-0.080173
C	-3.268436	-2.495546	0.421056
C	-4.569446	2.018903	-0.540432
C	0.616851	2.226586	0.876661
C	2.103155	2.625756	-0.963249
C	1.155084	3.093851	-0.067046
H	-0.546218	-1.993360	0.749219
H	-1.945770	1.628400	-1.411123
H	4.435498	-0.605735	0.018821
H	0.983317	-4.126358	-0.157641
H	0.606571	0.252289	1.676586
H	3.199991	0.941648	-1.666741
H	-4.299641	-2.707811	0.703231
H	3.382326	-4.748912	-0.099088
H	-4.672494	2.384615	-1.559472
H	-5.546011	1.730669	-0.165042
H	-4.167836	2.812473	0.087068
H	2.525741	3.296609	-1.698674

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.722499
Cl2	C27	1.721422
F3	C21	1.340513
F4	C23	1.370950
F5	C23	1.359068
O6	C15	1.218006
N7	C15	1.353727
N7	H28	1.008332
N7	C11	1.412365
N8	N9	1.323514
N8	C16	1.338418
N8	C24	1.445617
N9	C14	1.317486
C10	C11	1.401386
C10	C17	1.391630
C10	C13	1.477696
C11	C18	1.387588
C12	C16	1.377569
C12	C14	1.410925
C12	C15	1.475132
C13	C19	1.390884
C13	C20	1.391626
C14	C23	1.481960
C16	H29	1.078199
C17	H30	1.082685
C17	C21	1.379997
C18	C22	1.385373
C18	H31	1.082200
C19	H32	1.081445
C19	C25	1.385122
C20	C26	1.382872
C20	H33	1.082067
C21	C22	1.379229
C22	H35	1.081736
C23	H34	1.089983
C24	H36	1.087569
C24	H38	1.088485
C24	H37	1.085208
C25	C27	1.390117
C26	H39	1.081422
C26	C27	1.386049

Solvation input


CPCM Dielectric	-0.02987382Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2152.72687149	Eh
Nuclear Repulsion	2833.48565325	Eh
Electronic Energy	-4986.21252474	Eh
One Electron Energy	-8595.14049487	Eh
Two Electron Energy	3608.92797013	Eh
Potential Energy	-4299.38420136	Eh
Kinetic Energy	2146.65732987	Eh
Virial Ratio	2.00282744
Dispersion correction	-0.023342078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.81174	4.79385	-1.01789
y	-2.67589	3.21368	0.53779
z	-6.71880	7.22459	0.50579
μ [Debye]			3.19614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.72687149	Eh
Final Single Point Energy	-2152.75021357
CPCM Dielectric	-0.02987382	Eh
Nuclear Repulsion	2833.48565325	Eh
Dispersion correction	-0.023342078	Eh

Report data

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