tetraconazole_CONF520_octanol

Title:	tetraconazole_CONF520_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206083
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_CONF520_octanol
Cl	-0.682271	0.900673	-2.426896
Cl	-4.861456	2.974832	0.175309
F	2.931041	-1.422990	-0.763499
F	3.133292	0.652100	-1.329404
F	5.025083	-1.132741	1.020545
F	5.244781	0.946694	0.382080
O	2.653234	0.147483	0.799554
N	-0.934563	-2.315276	0.885689
N	-1.042221	-2.850345	-0.329543
N	-2.791691	-3.432017	0.940389
C	0.241802	-0.245270	0.290157
C	0.173280	-1.454226	1.224205
C	1.346245	0.726318	0.707483
C	-1.046218	0.541783	0.245985
C	-1.537687	1.100126	-0.932907
C	-1.773848	0.791380	1.407318
C	3.325109	-0.204407	-0.300995
C	-2.706229	1.845761	-0.970011
C	-2.943074	1.531637	1.406339
C	-1.984187	-2.663619	1.631482
C	-3.402294	2.049878	0.207959
C	4.824004	-0.277488	-0.006610
C	-2.169369	-3.511765	-0.250829
H	0.445516	-0.621761	-0.712599
H	1.094691	-2.031244	1.161541
H	0.056217	-1.162762	2.267671
H	1.358776	1.591613	0.042475
H	1.154537	1.099112	1.713817
H	-1.424260	0.404954	2.356169
H	-3.063202	2.259229	-1.903309
H	-3.482449	1.697517	2.328565
H	-2.110228	-2.345234	2.655039
H	5.400115	-0.603269	-0.874154
H	-2.556943	-4.075324	-1.086086

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	1.733067
Cl2	C21	1.727935
F3	C17	1.361670
F4	C17	1.352044
F5	C22	1.351643
F6	C22	1.351575
O7	C13	1.432392
O7	C17	1.336582
N8	C12	1.443370
N8	C20	1.333889
N8	N9	1.332170
N9	C23	1.309250
N10	C23	1.346345
N10	C20	1.311529
C11	C12	1.529286
C11	C13	1.529032
C11	C14	1.510099
C11	H24	1.090305
C12	H26	1.089714
C12	H25	1.088979
C13	H27	1.091388
C13	H28	1.090154
C14	C15	1.393942
C14	C16	1.392996
C15	C18	1.386665
C16	C19	1.383861
C16	H29	1.082523
C17	C22	1.529277
C18	C21	1.383396
C18	H30	1.081402
C19	C21	1.384042
C19	H31	1.081176
C20	H32	1.079317
C22	H33	1.091178
C23	H34	1.079568

Solvation input


CPCM Dielectric	-0.03020067Eh
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	-2061.44013923	Eh
Nuclear Repulsion	2339.92595024	Eh
Electronic Energy	-4401.36608947	Eh
One Electron Energy	-7491.85572909	Eh
Two Electron Energy	3090.48963962	Eh
Potential Energy	-4117.28487292	Eh
Kinetic Energy	2055.84473370	Eh
Virial Ratio	2.00272171
Dispersion correction	-0.018974230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.55431	11.25695	0.70264
y	-7.91433	8.84096	0.92664
z	11.08840	-9.87968	1.20872
μ [Debye]			4.26338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44013923	Eh
Final Single Point Energy	-2061.45911346
CPCM Dielectric	-0.03020067	Eh
Nuclear Repulsion	2339.92595024	Eh
Dispersion correction	-0.018974230	Eh

Report data

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