bixafen_CONF23_octanol

Title:	bixafen_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423320
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_CONF23_octanol
Cl	2.376724	3.659345	-1.817286
Cl	0.464867	4.670823	0.471891
F	5.058210	-3.026725	-0.003268
F	-2.118898	-0.872045	2.627208
F	-2.551019	-2.874539	1.884659
O	-0.414714	-0.603527	-1.724073
N	-0.322086	-1.884328	0.134281
N	-4.429071	-0.132942	-0.914157
N	-4.481401	-0.607315	0.321488
C	1.998961	-1.105331	0.113558
C	1.060287	-2.143627	0.082919
C	-2.403580	-0.852925	-0.510558
C	1.602386	0.314741	0.208822
C	-3.270917	-1.049267	0.591265
C	-0.973351	-1.099826	-0.761079
C	-3.213020	-0.250739	-1.452701
C	3.353877	-1.422791	0.064742
C	1.489029	-3.464414	0.032809
C	2.093336	1.223903	-0.720494
C	0.759439	0.770662	1.218499
C	3.747464	-2.743895	0.021400
C	2.837307	-3.779776	0.014313
C	-3.049174	-1.599398	1.950892
C	-5.601872	0.446439	-1.530597
C	1.751135	2.563466	-0.644814
C	0.412182	2.107642	1.293340
C	0.904627	3.009993	0.362662
H	-0.861539	-2.467540	0.753549
H	-2.991587	0.088490	-2.451921
H	4.099582	-0.638447	0.096172
H	0.756332	-4.260624	-0.000982
H	2.735877	0.885883	-1.522844
H	0.374837	0.086285	1.961502
H	-3.971291	-1.624753	2.530979
H	3.168300	-4.809134	-0.019742
H	-5.876411	-0.110032	-2.424082
H	-6.419816	0.404067	-0.818688
H	-5.413967	1.484438	-1.796625
H	-0.240210	2.454848	2.082956

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	1.721533
F3	C21	1.341140
F4	C23	1.360830
F5	C23	1.370595
O6	C15	1.218912
N7	H28	1.007293
N7	C15	1.356930
N7	C11	1.407419
N8	N9	1.324608
N8	C24	1.446078
N8	C16	1.335173
N9	C14	1.316576
C10	C17	1.392466
C10	C11	1.400038
C10	C13	1.477481
C11	C18	1.389536
C12	C15	1.472846
C12	C14	1.415923
C12	C16	1.380382
C13	C20	1.392074
C13	C19	1.389689
C14	C23	1.483374
C16	H29	1.078216
C17	H30	1.082709
C17	C21	1.379168
C18	C22	1.384792
C18	H31	1.082560
C19	C25	1.384651
C19	H32	1.082073
C20	H33	1.080900
C20	C26	1.383367
C21	C22	1.378944
C22	H35	1.081801
C23	H34	1.089699
C24	H37	1.085192
C24	H38	1.087898
C24	H36	1.087818
C25	C27	1.389593
C26	C27	1.386687
C26	H39	1.081509

Solvation input


CPCM Dielectric	-0.02961930Eh
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	-2152.72927898	Eh
Nuclear Repulsion	2783.82056845	Eh
Electronic Energy	-4936.54984743	Eh
One Electron Energy	-8496.38068842	Eh
Two Electron Energy	3559.83084098	Eh
Potential Energy	-4299.38021957	Eh
Kinetic Energy	2146.65094058	Eh
Virial Ratio	2.00283154
Dispersion correction	-0.021588270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.95743	15.26092	-2.69651
y	-12.94646	11.81107	-1.13538
z	-3.99914	4.17266	0.17351
μ [Debye]			7.44985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.72927898	Eh
Final Single Point Energy	-2152.75086725
CPCM Dielectric	-0.0296193	Eh
Nuclear Repulsion	2783.82056845	Eh
Dispersion correction	-0.021588270	Eh

Report data

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