tetraconazole_CONF263_octanol

Title:	tetraconazole_CONF263_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206156
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_CONF263_octanol
Cl	-1.524221	0.015639	-2.799369
Cl	-4.776882	2.998539	0.203749
F	4.206926	1.409566	0.484662
F	3.353793	-0.103437	1.768078
F	5.297527	-0.563989	-1.114740
F	4.423478	-2.080061	0.194517
O	2.729892	-0.024862	-0.375268
N	-0.861046	-2.012476	0.797447
N	-1.260326	-2.675110	-0.287342
N	-2.789528	-2.841758	1.338804
C	0.331088	-0.170949	-0.292581
C	0.364706	-1.251172	0.796209
C	1.535286	0.757656	-0.208948
C	-0.937079	0.642901	-0.213268
C	-1.837274	0.763177	-1.269141
C	-1.265628	1.298814	0.971992
C	3.733461	0.137825	0.484235
C	-3.017484	1.484163	-1.152986
C	-2.431629	2.027717	1.119142
C	-1.783408	-2.110665	1.755760
C	-3.304323	2.108047	0.047108
C	4.883010	-0.810111	0.146895
C	-2.418729	-3.158195	0.083596
H	0.371274	-0.680993	-1.255782
H	1.199654	-1.931018	0.630887
H	0.479516	-0.823558	1.792231
H	1.500781	1.487098	-1.018978
H	1.543161	1.309106	0.733321
H	-0.595113	1.238932	1.820503
H	-3.700258	1.552802	-1.988207
H	-2.653243	2.518331	2.056401
H	-1.677559	-1.646977	2.723956
H	5.721416	-0.697974	0.835720
H	-3.019847	-3.763815	-0.576808

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	1.731593
Cl2	C21	1.727988
F3	C17	1.357017
F4	C17	1.360371
F5	C22	1.350601
F6	C22	1.351374
O7	C13	1.437734
O7	C17	1.331301
N8	C12	1.442932
N8	C20	1.333700
N8	N9	1.332395
N9	C23	1.308764
N10	C23	1.346541
N10	C20	1.311727
C11	C12	1.534104
C11	C13	1.522956
C11	C14	1.508937
C11	H24	1.090649
C12	H26	1.089998
C12	H25	1.089339
C13	H28	1.091801
C13	H27	1.090608
C14	C16	1.393918
C14	C15	1.392726
C15	C18	1.387879
C16	C19	1.382936
C16	H29	1.083119
C17	C22	1.527692
C18	C21	1.382654
C18	H30	1.080965
C19	C21	1.384668
C19	H31	1.080865
C20	H32	1.078709
C22	H33	1.090862
C23	H34	1.079005

Solvation input


CPCM Dielectric	-0.02950960Eh
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	-2061.44149854	Eh
Nuclear Repulsion	2328.35904994	Eh
Electronic Energy	-4389.80054848	Eh
One Electron Energy	-7468.52564929	Eh
Two Electron Energy	3078.72510081	Eh
Potential Energy	-4117.30215251	Eh
Kinetic Energy	2055.86065397	Eh
Virial Ratio	2.00271460
Dispersion correction	-0.019142527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.37491	9.70530	1.33039
y	-4.14148	5.46840	1.32691
z	7.79801	-6.36461	1.43340
μ [Debye]			6.00708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44149854	Eh
Final Single Point Energy	-2061.46064107
CPCM Dielectric	-0.0295096	Eh
Nuclear Repulsion	2328.35904994	Eh
Dispersion correction	-0.019142527	Eh

Report data

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