bixafen_CONF13_octanol

Title:	bixafen_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423330
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_CONF13_octanol
Cl	0.157528	2.958056	2.173694
Cl	1.154004	4.744983	-0.218358
F	5.173104	-3.299841	-0.326792
F	-1.611704	-0.063090	2.443918
F	-2.248761	-2.121830	2.122031
O	-0.178856	-0.688395	-1.937931
N	-0.077435	-1.702618	0.076155
N	-4.104399	0.186285	-1.046687
N	-4.106616	-0.035298	0.258958
C	2.286977	-1.132842	-0.164062
C	1.273150	-2.088316	-0.029230
C	-2.106919	-0.592606	-0.613731
C	2.000250	0.316444	-0.172221
C	-2.913450	-0.511028	0.546716
C	-0.716996	-0.992997	-0.887053
C	-2.934532	-0.119533	-1.612558
C	3.605872	-1.561461	-0.282629
C	1.595282	-3.438871	0.018362
C	1.294448	0.902707	0.871764
C	2.444206	1.116486	-1.220295
C	3.893795	-2.909545	-0.229283
C	2.910802	-3.863826	-0.067639
C	-2.639066	-0.816453	1.972345
C	-5.261749	0.770550	-1.682585
C	1.031145	2.262849	0.863416
C	2.186642	2.475251	-1.229385
C	1.475261	3.054356	-0.190009
H	-0.619569	-2.138700	0.805024
H	-2.757956	0.003480	-2.668684
H	4.407931	-0.840945	-0.382599
H	0.804347	-4.171827	0.114475
H	0.957713	0.305765	1.707268
H	2.983029	0.677554	-2.049491
H	-3.518032	-0.651021	2.595365
H	3.158460	-4.915998	-0.025053
H	-5.319672	1.834365	-1.461408
H	-5.186132	0.633846	-2.756675
H	-6.160744	0.278112	-1.324501
H	2.531059	3.086758	-2.052035

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	1.721438
Cl2	C27	1.721113
F3	C21	1.341071
F4	C23	1.358459
F5	C23	1.370676
O6	C15	1.219312
N7	C15	1.356602
N7	H28	1.007634
N7	C11	1.408527
N8	C16	1.335037
N8	N9	1.324316
N8	C24	1.444019
N9	C14	1.316347
C10	C11	1.399627
C10	C17	1.391854
C10	C13	1.477399
C11	C18	1.389256
C12	C16	1.380723
C12	C14	1.415551
C12	C15	1.472041
C13	C19	1.389880
C13	C20	1.391267
C14	C23	1.483573
C16	H29	1.077828
C17	H30	1.082791
C17	C21	1.379520
C18	H31	1.082608
C18	C22	1.385127
C19	H32	1.080647
C19	C25	1.385418
C20	C26	1.382991
C20	H33	1.081923
C21	C22	1.379513
C22	H35	1.081764
C23	H34	1.090001
C24	H38	1.085777
C24	H37	1.085392
C24	H36	1.088107
C25	C27	1.390477
C26	H39	1.081350
C26	C27	1.386264

Solvation input


CPCM Dielectric	-0.03050848Eh
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	-2152.72984858	Eh
Nuclear Repulsion	2827.70740443	Eh
Electronic Energy	-4980.43725302	Eh
One Electron Energy	-8584.49662510	Eh
Two Electron Energy	3604.05937209	Eh
Potential Energy	-4299.39052709	Eh
Kinetic Energy	2146.66067850	Eh
Virial Ratio	2.00282726
Dispersion correction	-0.022159443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.00546	9.94883	-2.05663
y	-11.43687	10.55961	-0.87726
z	-14.35062	13.57066	-0.77997
μ [Debye]			6.01911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.72984858	Eh
Final Single Point Energy	-2152.75200803
CPCM Dielectric	-0.03050848	Eh
Nuclear Repulsion	2827.70740443	Eh
Dispersion correction	-0.022159443	Eh

Report data

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