tetraconazole_CONF660_octanol

Title:	tetraconazole_CONF660_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206063
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_CONF660_octanol
Cl	-2.158127	0.368067	-2.810727
Cl	-2.306494	4.973358	-0.109594
F	3.291330	-1.064892	-0.687127
F	2.510993	0.946632	-0.705711
F	2.613573	1.015710	2.056255
F	4.519097	0.608649	1.067258
O	1.348232	-0.650064	0.330830
N	-0.875647	-3.013785	0.980011
N	-1.476498	-3.860694	0.143358
N	0.142747	-4.904142	1.283733
C	-0.942312	-0.906077	-0.284837
C	-1.247247	-1.620075	1.036093
C	0.499558	-1.090299	-0.735757
C	-1.304419	0.558389	-0.231346
C	-1.854491	1.219392	-1.330157
C	-1.053478	1.332823	0.899345
C	2.562914	-0.182558	0.042424
C	-2.168103	2.569295	-1.307602
C	-1.355067	2.683002	0.955018
C	0.092464	-3.645154	1.647421
C	-1.915843	3.290305	-0.154267
C	3.303395	0.092513	1.350463
C	-0.835548	-4.981266	0.361668
H	-1.551713	-1.392236	-1.049589
H	-0.714107	-1.191084	1.881537
H	-2.312737	-1.547400	1.252886
H	0.708126	-2.139218	-0.956075
H	0.672732	-0.522658	-1.652229
H	-0.613145	0.883175	1.777886
H	-2.599392	3.046255	-2.176580
H	-1.148235	3.248121	1.853006
H	0.714215	-3.157659	2.382045
H	3.422758	-0.810750	1.950163
H	-1.084181	-5.890416	-0.163406

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	1.734657
Cl2	C21	1.728372
F3	C17	1.356963
F4	C17	1.355534
F5	C22	1.351403
F6	C22	1.350753
O7	C13	1.432362
O7	C17	1.333114
N8	C12	1.443489
N8	C20	1.334654
N8	N9	1.333516
N9	C23	1.309258
N10	C23	1.346556
N10	C20	1.311430
C11	C12	1.532199
C11	C13	1.521925
C11	C14	1.509518
C11	H24	1.092047
C12	H26	1.089748
C12	H25	1.087680
C13	H27	1.091912
C13	H28	1.091845
C14	C15	1.395310
C14	C16	1.393263
C15	C18	1.386037
C16	C19	1.384572
C16	H29	1.080699
C17	C22	1.528052
C18	C21	1.383355
C18	H30	1.081029
C19	C21	1.383402
C19	H31	1.080982
C20	H32	1.078841
C22	H33	1.090767
C23	H34	1.078923

Solvation input


CPCM Dielectric	-0.02706875Eh
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	-2061.44274962	Eh
Nuclear Repulsion	2346.95316833	Eh
Electronic Energy	-4408.39591795	Eh
One Electron Energy	-7505.17054129	Eh
Two Electron Energy	3096.77462334	Eh
Potential Energy	-4117.29866018	Eh
Kinetic Energy	2055.85591055	Eh
Virial Ratio	2.00271752
Dispersion correction	-0.018609969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.19937	9.70162	-0.49774
y	-17.79224	17.86284	0.07060
z	7.11333	-6.08889	1.02443
μ [Debye]			2.90054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44274962	Eh
Final Single Point Energy	-2061.46135959
CPCM Dielectric	-0.02706875	Eh
Nuclear Repulsion	2346.95316833	Eh
Dispersion correction	-0.018609969	Eh

Report data

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