bixafen_CONF56_octanol

Title:	bixafen_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423313
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_CONF56_octanol
Cl	-0.359392	2.995425	1.943464
Cl	1.333062	5.046113	0.255679
F	5.255844	-3.080889	0.223915
F	-3.990612	-2.985077	1.159192
F	-3.701006	-3.422065	-0.961188
O	-1.068180	-2.769807	0.451769
N	0.151550	-1.252920	-0.716550
N	-3.460934	0.895119	-0.592544
N	-4.293382	-0.124767	-0.438641
C	2.454676	-0.828508	-0.116429
C	1.441006	-1.740840	-0.440696
C	-2.167558	-0.853166	-0.367601
C	2.181366	0.621878	-0.009734
C	-3.535612	-1.189209	-0.285642
C	-1.001568	-1.727812	-0.172062
C	-2.179909	0.513747	-0.566575
C	3.750812	-1.292786	0.088172
C	1.733630	-3.097778	-0.527500
C	1.178572	1.096279	0.832718
C	2.926812	1.538817	-0.745731
C	4.006394	-2.644954	0.006262
C	3.017872	-3.559960	-0.292216
C	-4.203438	-2.501849	-0.094079
C	-3.967131	2.229844	-0.819530
C	0.912316	2.452709	0.915798
C	2.670378	2.896216	-0.655049
C	1.657369	3.359660	0.169044
H	0.101057	-0.411141	-1.269396
H	-1.380623	1.229408	-0.680644
H	4.547067	-0.603547	0.339667
H	0.964024	-3.802722	-0.804400
H	0.607147	0.411557	1.445430
H	3.707024	1.195013	-1.412060
H	-5.280248	-2.423361	-0.253372
H	3.243932	-4.615851	-0.358829
H	-4.956872	2.309253	-0.380638
H	-3.311630	2.955510	-0.344928
H	-4.026367	2.443631	-1.885360
H	3.253606	3.596709	-1.237016

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	1.722753
Cl2	C27	1.719536
F3	C21	1.341096
F4	C23	1.359960
F5	C23	1.360556
O6	C15	1.216288
N7	H28	1.008355
N7	C15	1.360761
N7	C11	1.406008
N8	C16	1.336841
N8	C24	1.445423
N8	N9	1.325452
N9	C14	1.315546
C10	C17	1.391899
C10	C11	1.401794
C10	C13	1.479764
C11	C18	1.390843
C12	C14	1.411104
C12	C15	1.470637
C12	C16	1.381374
C13	C19	1.392974
C13	C20	1.392178
C14	C23	1.485164
C16	H29	1.078907
C17	H30	1.082738
C17	C21	1.378546
C18	C22	1.385008
C18	H31	1.079775
C19	H32	1.082029
C19	C25	1.384809
C20	C26	1.384382
C20	H33	1.082093
C21	C22	1.379674
C22	H35	1.081872
C23	H34	1.091354
C24	H38	1.088672
C24	H37	1.086977
C24	H36	1.085596
C25	C27	1.391153
C26	H39	1.081449
C26	C27	1.385676

Solvation input


CPCM Dielectric	-0.03663314Eh
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	-2152.72742435	Eh
Nuclear Repulsion	2752.32284915	Eh
Electronic Energy	-4905.05027350	Eh
One Electron Energy	-8431.75842917	Eh
Two Electron Energy	3526.70815567	Eh
Potential Energy	-4299.36644976	Eh
Kinetic Energy	2146.63902541	Eh
Virial Ratio	2.00283625
Dispersion correction	-0.021667089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.38098	2.12712	0.74613
y	0.10719	2.97194	3.07913
z	-10.11334	8.06141	-2.05192
μ [Debye]			9.59445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.72742435	Eh
Final Single Point Energy	-2152.74909144
CPCM Dielectric	-0.03663314	Eh
Nuclear Repulsion	2752.32284915	Eh
Dispersion correction	-0.021667089	Eh

Report data

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