tetraconazole_CONF59_water

Title:	tetraconazole_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433102
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF59_water
Cl	-1.463317	1.328279	-2.872841
Cl	-4.977825	2.741035	0.898558
F	3.670656	0.021458	1.845324
F	3.154510	-1.907577	1.023699
F	5.218350	0.575782	-0.335917
F	4.659324	-1.336113	-1.231860
O	2.560892	-0.067490	-0.091495
N	-0.737860	-2.082461	-0.103224
N	-2.073350	-2.105973	-0.115662
N	-1.288984	-3.234088	1.658799
C	0.252370	0.146140	-0.614360
C	0.016338	-1.305693	-1.060243
C	1.290779	0.265000	0.493016
C	-1.042653	0.817071	-0.236783
C	-1.891180	1.371378	-1.192613
C	-1.471984	0.869324	1.086735
C	3.493666	-0.636479	0.675617
C	-3.098812	1.964508	-0.862029
C	-2.671865	1.454293	1.453197
C	-0.290162	-2.753576	0.959255
C	-3.476179	1.999703	0.468874
C	4.831320	-0.688665	-0.059025
C	-2.351118	-2.805336	0.953017
H	0.669133	0.659028	-1.485045
H	-0.531692	-1.324514	-1.999513
H	0.965600	-1.809192	-1.240535
H	1.332745	1.291099	0.861754
H	1.066663	-0.386377	1.341372
H	-0.864312	0.441668	1.873320
H	-3.729495	2.390526	-1.629572
H	-2.967584	1.478342	2.492247
H	0.758116	-2.890770	1.171049
H	5.601910	-1.188104	0.529222
H	-3.370215	-3.021960	1.233204

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	1.734385
Cl2	C21	1.728914
F3	C17	1.353669
F4	C17	1.360837
F5	C22	1.351032
F6	C22	1.350671
O7	C13	1.437146
O7	C17	1.335019
N8	C20	1.334050
N8	N9	1.335755
N8	C12	1.445015
N9	C23	1.307034
N10	C20	1.310686
N10	C23	1.345394
C11	H24	1.093086
C11	C13	1.522729
C11	C12	1.536991
C11	C14	1.506585
C12	H26	1.089548
C12	H25	1.087621
C13	H28	1.092807
C13	H27	1.091150
C14	C16	1.392392
C14	C15	1.393149
C15	C18	1.385447
C16	C19	1.384268
C16	H29	1.082068
C17	C22	1.527004
C18	C21	1.383816
C18	H30	1.080914
C19	C21	1.383215
C19	H31	1.080580
C20	H32	1.078223
C22	H33	1.090542
C23	H34	1.078883

Solvation input


CPCM Dielectric	-0.02978838Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.43086199	Eh
Nuclear Repulsion	2337.49127830	Eh
Electronic Energy	-4398.92214029	Eh
One Electron Energy	-7486.48170960	Eh
Two Electron Energy	3087.55956931	Eh
Potential Energy	-4117.30165497	Eh
Kinetic Energy	2055.87079298	Eh
Virial Ratio	2.00270448
Dispersion correction	-0.019558425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.75897	9.14566	1.38669
y	-7.06715	7.41371	0.34656
z	4.38880	-4.13251	0.25629
μ [Debye]			3.69104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43086199	Eh
Final Single Point Energy	-2061.45042042
CPCM Dielectric	-0.02978838	Eh
Nuclear Repulsion	2337.4912783	Eh
Dispersion correction	-0.019558425	Eh

Report data

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