tetraconazole_CONF85_octanol

Title:	tetraconazole_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206048
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_CONF85_octanol
Cl	-1.544832	0.183791	-2.941413
Cl	-2.624541	3.751149	0.886490
F	3.939255	0.385280	-1.350026
F	2.261823	1.598786	-0.738282
F	4.527277	-0.153128	1.285027
F	2.827412	1.069899	1.908697
O	2.283352	-0.570334	-0.202653
N	-1.260393	-2.763316	0.670953
N	-1.679206	-2.446676	1.897125
N	-3.342891	-3.369066	0.719129
C	0.094888	-1.355057	-0.832915
C	0.081627	-2.461300	0.224422
C	1.514438	-1.070875	-1.304369
C	-0.603064	-0.089363	-0.401030
C	-1.360075	0.675278	-1.286827
C	-0.479407	0.399240	0.897789
C	3.012207	0.531333	-0.366646
C	-1.987556	1.852446	-0.908801
C	-1.088488	1.572147	1.307260
C	-2.262251	-3.308727	-0.021665
C	-1.843758	2.288785	0.395641
C	3.739944	0.886116	0.929190
C	-2.930864	-2.828011	1.881464
H	-0.410681	-1.758482	-1.713911
H	0.522430	-3.362718	-0.202682
H	0.661804	-2.212246	1.109789
H	1.989182	-1.988636	-1.656662
H	1.489533	-0.369813	-2.139893
H	0.097045	-0.148577	1.629010
H	-2.574853	2.414980	-1.621197
H	-0.973108	1.916273	2.325551
H	-2.159968	-3.649731	-1.040223
H	4.348030	1.785927	0.822881
H	-3.570492	-2.715206	2.742978

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	1.735900
Cl2	C21	1.728891
F3	C17	1.359333
F4	C17	1.356704
F5	C22	1.351496
F6	C22	1.351268
O7	C13	1.433718
O7	C17	1.331087
N8	C12	1.446244
N8	C20	1.334508
N8	N9	1.333853
N9	C23	1.308552
N10	C23	1.346673
N10	C20	1.311564
C11	C12	1.530330
C11	C13	1.522547
C11	C14	1.508523
C11	H24	1.092934
C12	H25	1.090541
C12	H26	1.087432
C13	H27	1.091686
C13	H28	1.090967
C14	C15	1.393692
C14	C16	1.393182
C15	C18	1.386492
C16	C19	1.383603
C16	H29	1.080317
C17	C22	1.527960
C18	C21	1.382982
C18	H30	1.081143
C19	C21	1.383854
C19	H31	1.081042
C20	H32	1.078984
C22	H33	1.091206
C23	H34	1.078914

Solvation input


CPCM Dielectric	-0.02875799Eh
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	-2061.44097493	Eh
Nuclear Repulsion	2395.06050048	Eh
Electronic Energy	-4456.50147541	Eh
One Electron Energy	-7602.30840086	Eh
Two Electron Energy	3145.80692544	Eh
Potential Energy	-4117.30050167	Eh
Kinetic Energy	2055.85952674	Eh
Virial Ratio	2.00271490
Dispersion correction	-0.019843377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.59770	9.20819	1.61049
y	-17.70472	17.26797	-0.43675
z	2.01681	-3.12362	-1.10682
μ [Debye]			5.08961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44097493	Eh
Final Single Point Energy	-2061.46081831
CPCM Dielectric	-0.02875799	Eh
Nuclear Repulsion	2395.06050048	Eh
Dispersion correction	-0.019843377	Eh

Report data

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