tetraconazole_CONF518_octanol

Title:	tetraconazole_CONF518_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206085
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_CONF518_octanol
Cl	-1.561211	0.723002	-3.024289
Cl	-3.504188	3.353740	1.202501
F	3.114092	-0.440533	1.811376
F	4.085663	-1.059890	-0.012390
F	4.120575	1.548771	-0.896956
F	5.109131	1.215168	1.022202
O	2.080640	-0.081795	-0.136966
N	-1.488508	-2.668008	-0.105435
N	-2.715383	-2.213932	0.157949
N	-2.036927	-3.608229	1.771705
C	0.072353	-0.958175	-1.043329
C	-0.764293	-2.225931	-1.274008
C	1.304318	-1.282971	-0.217837
C	-0.775323	0.157390	-0.482416
C	-1.574033	0.950288	-1.303877
C	-0.856621	0.399174	0.886069
C	3.253965	-0.120231	0.499498
C	-2.412618	1.934852	-0.805417
C	-1.684632	1.371627	1.419072
C	-1.095661	-3.497743	0.865329
C	-2.459351	2.134040	0.562723
C	3.907332	1.258158	0.405725
C	-3.004690	-2.803365	1.289273
H	0.432776	-0.672565	-2.034837
H	-1.495087	-2.050674	-2.060359
H	-0.122067	-3.039947	-1.610502
H	1.057730	-1.644195	0.783311
H	1.867631	-2.067681	-0.726829
H	-0.268513	-0.187532	1.579001
H	-3.018228	2.530191	-1.474548
H	-1.721815	1.525187	2.488588
H	-0.140232	-3.999809	0.861750
H	3.292129	2.036502	0.858200
H	-3.951405	-2.651390	1.784235

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	1.735408
Cl2	C21	1.728777
F3	C17	1.357638
F4	C17	1.355253
F5	C22	1.351631
F6	C22	1.351374
O7	C13	1.432494
O7	C17	1.335386
N8	C12	1.444120
N8	C20	1.336103
N8	N9	1.334458
N9	C23	1.308061
N10	C23	1.348003
N10	C20	1.311376
C11	C12	1.536358
C11	C13	1.518113
C11	C14	1.509193
C11	H24	1.092962
C12	H26	1.090094
C12	H25	1.087714
C13	H27	1.092513
C13	H28	1.091863
C14	C15	1.393350
C14	C16	1.392056
C15	C18	1.386021
C16	C19	1.383965
C16	H29	1.081781
C17	C22	1.528279
C18	C21	1.383353
C18	H30	1.081170
C19	C21	1.383762
C19	H31	1.081123
C20	H32	1.079318
C22	H33	1.090425
C23	H34	1.079052

Solvation input


CPCM Dielectric	-0.03017636Eh
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	-2061.44099245	Eh
Nuclear Repulsion	2343.26392836	Eh
Electronic Energy	-4404.70492081	Eh
One Electron Energy	-7498.14936367	Eh
Two Electron Energy	3093.44444286	Eh
Potential Energy	-4117.28629898	Eh
Kinetic Energy	2055.84530653	Eh
Virial Ratio	2.00272184
Dispersion correction	-0.019038691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.25541	12.62739	0.37198
y	-16.34194	15.77125	-0.57070
z	1.03322	-1.67122	-0.63800
μ [Debye]			2.37233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44099245	Eh
Final Single Point Energy	-2061.46003114
CPCM Dielectric	-0.03017636	Eh
Nuclear Repulsion	2343.26392836	Eh
Dispersion correction	-0.019038691	Eh

Report data

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