tetraconazole_CONF54_octanol

Title:	tetraconazole_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206078
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF54_octanol
Cl	-1.090034	0.894138	-2.868005
Cl	-5.067036	2.580933	0.275530
F	3.226026	-0.325344	-1.354668
F	3.567237	1.392272	-0.090440
F	4.769633	-1.871785	0.344364
F	5.158787	-0.098809	1.560073
O	2.541915	-0.401121	0.774419
N	-0.806334	-2.112128	0.353327
N	-0.461040	-2.385320	1.613321
N	-2.625714	-2.845957	1.279947
C	0.350993	-0.014371	-0.308424
C	0.117281	-1.512070	-0.576799
C	1.271160	0.253599	0.882620
C	-0.973860	0.693322	-0.156066
C	-1.713537	1.108806	-1.263641
C	-1.561033	0.887350	1.092813
C	3.478719	0.042208	-0.066255
C	-2.965391	1.691716	-1.147605
C	-2.809368	1.466169	1.243469
C	-2.101041	-2.381819	0.171699
C	-3.503947	1.863838	0.115455
C	4.846953	-0.523595	0.316393
C	-1.581747	-2.824293	2.130013
H	0.838224	0.380019	-1.201709
H	-0.298671	-1.644828	-1.574364
H	1.052629	-2.068718	-0.547491
H	1.401987	1.328136	1.020863
H	0.867409	-0.151106	1.806643
H	-1.045301	0.577819	1.991240
H	-3.509514	2.001854	-2.028846
H	-3.229942	1.594983	2.230936
H	-2.606332	-2.234958	-0.770438
H	5.626885	-0.215527	-0.381810
H	-1.647088	-3.148193	3.157223

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	C15	1.734596
Cl2	C21	1.727164
F3	C17	1.363435
F4	C17	1.353179
F5	C22	1.350695
F6	C22	1.350712
O7	C13	1.433591
O7	C17	1.334494
N8	C12	1.441620
N8	C20	1.334911
N8	N9	1.334708
N9	C23	1.309829
N10	C23	1.346458
N10	C20	1.311076
C11	C12	1.539399
C11	C13	1.528758
C11	C14	1.509728
C11	H24	1.091282
C12	H25	1.088934
C12	H26	1.088849
C13	H27	1.091264
C13	H28	1.086563
C14	C15	1.395160
C14	C16	1.393599
C15	C18	1.385780
C16	C19	1.384221
C16	H29	1.081185
C17	C22	1.529254
C18	C21	1.383831
C18	H30	1.081130
C19	C21	1.383111
C19	H31	1.081003
C20	H32	1.079124
C22	H33	1.091186
C23	H34	1.079046

Solvation input


CPCM Dielectric	-0.02547787Eh
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	-2061.43898763	Eh
Nuclear Repulsion	2349.46534103	Eh
Electronic Energy	-4410.90432866	Eh
One Electron Energy	-7510.72502137	Eh
Two Electron Energy	3099.82069270	Eh
Potential Energy	-4117.28580426	Eh
Kinetic Energy	2055.84681663	Eh
Virial Ratio	2.00272013
Dispersion correction	-0.019809043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.57466	10.06788	0.49321
y	-7.25558	8.12794	0.87237
z	6.47541	-7.33169	-0.85629
μ [Debye]			3.35047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43898763	Eh
Final Single Point Energy	-2061.45879667
CPCM Dielectric	-0.02547787	Eh
Nuclear Repulsion	2349.46534103	Eh
Dispersion correction	-0.019809043	Eh

Report data

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