tetraconazole_CONF431_octanol

Title:	tetraconazole_CONF431_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206106
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_CONF431_octanol
Cl	-0.734918	0.842950	-2.469698
Cl	-4.888953	2.883134	0.197427
F	2.926320	-1.319944	-0.875114
F	3.228485	0.765904	-1.341548
F	4.992359	-1.217476	0.950274
F	5.313858	0.883905	0.441584
O	2.682788	0.193257	0.753342
N	-0.906921	-2.283207	0.891413
N	-1.139384	-2.731520	-0.342148
N	-2.767057	-3.385842	1.047936
C	0.276296	-0.235431	0.246618
C	0.235431	-1.448922	1.177608
C	1.367320	0.754052	0.656439
C	-1.025620	0.528357	0.218541
C	-1.556622	1.052787	-0.958755
C	-1.729485	0.783366	1.393309
C	3.360726	-0.141666	-0.346783
C	-2.740606	1.774140	-0.979529
C	-2.913345	1.500001	1.407295
C	-1.885095	-2.675338	1.709738
C	-3.411768	1.986967	0.211309
C	4.848913	-0.295058	-0.027342
C	-2.263999	-3.387256	-0.201100
H	0.475305	-0.603952	-0.759429
H	1.142580	-2.040474	1.062878
H	0.176537	-1.159803	2.226526
H	1.368405	1.613411	-0.016271
H	1.170420	1.130984	1.659916
H	-1.347760	0.419463	2.338810
H	-3.128264	2.162554	-1.911062
H	-3.434165	1.672807	2.338810
H	-1.909115	-2.429921	2.760174
H	5.427485	-0.594395	-0.902436
H	-2.739848	-3.884924	-1.031866

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	1.732679
Cl2	C21	1.727826
F3	C17	1.362417
F4	C17	1.353044
F5	C22	1.351727
F6	C22	1.351303
O7	C13	1.433296
O7	C17	1.334934
N8	C12	1.443228
N8	C20	1.334259
N8	N9	1.332928
N9	C23	1.309444
N10	C23	1.346536
N10	C20	1.311737
C11	C12	1.530024
C11	C13	1.528844
C11	C14	1.509684
C11	H24	1.089744
C12	H26	1.089627
C12	H25	1.089044
C13	H27	1.091347
C13	H28	1.089869
C14	C15	1.393921
C14	C16	1.393031
C15	C18	1.386578
C16	C19	1.383939
C16	H29	1.082641
C17	C22	1.529795
C18	C21	1.383419
C18	H30	1.081156
C19	C21	1.384176
C19	H31	1.081127
C20	H32	1.078991
C22	H33	1.090934
C23	H34	1.079017

Solvation input


CPCM Dielectric	-0.02990244Eh
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	-2061.44000916	Eh
Nuclear Repulsion	2341.90063919	Eh
Electronic Energy	-4403.34064834	Eh
One Electron Energy	-7495.84804147	Eh
Two Electron Energy	3092.50739313	Eh
Potential Energy	-4117.28377009	Eh
Kinetic Energy	2055.84376093	Eh
Virial Ratio	2.00272212
Dispersion correction	-0.019068735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.28028	11.08700	0.80672
y	-7.69907	8.56389	0.86482
z	11.11820	-9.94668	1.17153
μ [Debye]			4.23130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44000916	Eh
Final Single Point Energy	-2061.45907789
CPCM Dielectric	-0.02990244	Eh
Nuclear Repulsion	2341.90063919	Eh
Dispersion correction	-0.019068735	Eh

Report data

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