tetraconazole_CONF234_gas

Title:	tetraconazole_CONF234_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206304
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_CONF234_gas
Cl	-0.809946	0.651282	-2.902560
Cl	-3.299685	3.526577	0.848118
F	3.677594	-0.704577	-0.691779
F	2.316056	0.953277	-0.925004
F	4.724901	1.723044	0.000387
F	4.559195	0.364382	1.702095
O	2.081443	-0.398926	0.841855
N	-1.577311	-2.682606	0.124564
N	-1.161310	-3.336966	1.214021
N	-3.324666	-2.786639	1.413236
C	0.228515	-1.134452	-0.630139
C	-0.669046	-2.345507	-0.939356
C	1.290504	-1.501870	0.406105
C	-0.615597	0.055829	-0.256506
C	-1.143308	0.910920	-1.221671
C	-0.968311	0.311588	1.066090
C	2.945696	0.189622	0.005038
C	-1.963941	1.979710	-0.897197
C	-1.790373	1.366071	1.420846
C	-2.869124	-2.353132	0.266253
C	-2.279982	2.201271	0.431231
C	3.857477	1.106336	0.824411
C	-2.242518	-3.378837	1.956104
H	0.738975	-0.924125	-1.571896
H	-1.263404	-2.124901	-1.826060
H	-0.063629	-3.224784	-1.164773
H	0.845461	-1.894684	1.317377
H	1.924438	-2.296192	0.003683
H	-0.601198	-0.332263	1.854253
H	-2.349050	2.627497	-1.671571
H	-2.048599	1.533179	2.456705
H	-3.424226	-1.807629	-0.481635
H	3.275540	1.855788	1.366930
H	-2.251037	-3.860982	2.921020

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	1.733185
Cl2	C21	1.723376
F3	C17	1.349378
F4	C17	1.358158
F5	C22	1.346020
F6	C22	1.346563
O7	C13	1.425464
O7	C17	1.339248
N8	C12	1.438926
N8	C20	1.340675
N8	N9	1.337221
N9	C23	1.312041
N10	C23	1.347757
N10	C20	1.308058
C11	C12	1.538793
C11	C13	1.528600
C11	C14	1.506285
C11	H24	1.091656
C12	H26	1.091087
C12	H25	1.090033
C13	H28	1.093052
C13	H27	1.087558
C14	C15	1.393271
C14	C16	1.392509
C15	C18	1.386014
C16	C19	1.383319
C16	H29	1.081904
C17	C22	1.530713
C18	C21	1.383363
C18	H30	1.080552
C19	C21	1.384418
C19	H31	1.080560
C20	H32	1.079374
C22	H33	1.093003
C23	H34	1.078703

Total SCF energy

	Value	Units
Total Energy	-2061.41471434	Eh
Nuclear Repulsion	2385.93379280	Eh
Electronic Energy	-4447.34850714	Eh
One Electron Energy	-7583.55153994	Eh
Two Electron Energy	3136.20303279	Eh
Potential Energy	-4117.27467982	Eh
Kinetic Energy	2055.85996548	Eh
Virial Ratio	2.00270191
Dispersion correction	-0.020099417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.67405	13.36114	-0.31290
y	-17.85408	17.66068	-0.19341
z	5.57076	-5.90014	-0.32938
μ [Debye]			1.25506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41471434	Eh
Final Single Point Energy	-2061.43481376
Nuclear Repulsion	2385.9337928	Eh
Dispersion correction	-0.020099417	Eh

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