tetraconazole_CONF390_octanol

Title:	tetraconazole_CONF390_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206115
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_CONF390_octanol
Cl	-0.541478	0.281604	2.763605
Cl	-2.869001	3.592055	-0.709095
F	4.231156	-0.594459	-0.064128
F	2.575123	-0.383195	-1.428668
F	2.275643	2.246139	-0.705770
F	4.271336	1.731487	-1.430551
O	2.228037	-0.062217	0.760291
N	-1.748608	-2.830507	0.127220
N	-1.693194	-3.423003	-1.065745
N	-3.794831	-2.817291	-0.589856
C	0.286735	-1.466760	0.236473
C	-0.551133	-2.572499	0.887601
C	1.618615	-1.336965	0.982600
C	-0.484566	-0.179171	0.071917
C	-0.904886	0.652437	1.107394
C	-0.842274	0.207230	-1.217705
C	3.073596	0.090181	-0.259422
C	-1.633230	1.809967	0.881466
C	-1.573802	1.352355	-1.480523
C	-3.003296	-2.465338	0.395043
C	-1.960887	2.150009	-0.419066
C	3.407163	1.574490	-0.402564
C	-2.942545	-3.397462	-1.455713
H	0.512091	-1.817530	-0.772313
H	0.026939	-3.495450	0.944914
H	-0.850839	-2.314574	1.901520
H	1.489653	-1.402134	2.060414
H	2.279530	-2.156850	0.693247
H	-0.541502	-0.415035	-2.050885
H	-1.938513	2.433976	1.709947
H	-1.830958	1.613658	-2.497504
H	-3.288575	-1.962979	1.306424
H	3.845196	1.985374	0.507752
H	-3.252111	-3.816379	-2.400769

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	1.735689
Cl2	C21	1.728666
F3	C17	1.358976
F4	C17	1.356354
F5	C22	1.350327
F6	C22	1.352110
O7	C13	1.430314
O7	C17	1.333420
N8	C12	1.441768
N8	C20	1.333911
N8	N9	1.333150
N9	C23	1.309047
N10	C23	1.346365
N10	C20	1.311650
C11	C12	1.532530
C11	C13	1.532141
C11	C14	1.509924
C11	H24	1.091547
C12	H25	1.090546
C12	H26	1.088293
C13	H28	1.092129
C13	H27	1.087456
C14	C15	1.393002
C14	C16	1.392977
C15	C18	1.386147
C16	C19	1.384022
C16	H29	1.082528
C17	C22	1.528048
C18	C21	1.383608
C18	H30	1.081187
C19	C21	1.383032
C19	H31	1.081045
C20	H32	1.079057
C22	H33	1.090584
C23	H34	1.079098

Solvation input


CPCM Dielectric	-0.02793128Eh
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	-2061.43945977	Eh
Nuclear Repulsion	2410.09710087	Eh
Electronic Energy	-4471.53656064	Eh
One Electron Energy	-7632.24408520	Eh
Two Electron Energy	3160.70752455	Eh
Potential Energy	-4117.30573529	Eh
Kinetic Energy	2055.86627552	Eh
Virial Ratio	2.00271087
Dispersion correction	-0.020185712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.10242	12.03482	0.93240
y	-18.80185	18.24815	-0.55370
z	2.05165	-0.42261	1.62903
μ [Debye]			4.97421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43945977	Eh
Final Single Point Energy	-2061.45964548
CPCM Dielectric	-0.02793128	Eh
Nuclear Repulsion	2410.09710087	Eh
Dispersion correction	-0.020185712	Eh

Report data

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