tetraconazole_CONF121_gas

Title:	tetraconazole_CONF121_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206340
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_CONF121_gas
Cl	-2.556888	0.498380	-2.578046
Cl	-2.332586	5.125526	0.075208
F	3.006617	-1.974816	-0.433341
F	3.128792	-0.010289	-1.318027
F	3.165954	-0.899200	2.075777
F	3.280878	1.105473	1.214712
O	1.413178	-0.479995	0.029805
N	-0.675516	-2.836747	0.966178
N	-1.438280	-3.685978	0.273256
N	0.386020	-4.729631	1.053931
C	-0.923433	-0.733376	-0.279194
C	-1.027204	-1.445143	1.074627
C	0.443945	-0.924649	-0.921242
C	-1.286997	0.728523	-0.181991
C	-2.026966	1.367654	-1.177065
C	-0.861353	1.519912	0.882745
C	2.710127	-0.670762	-0.213350
C	-2.354641	2.712683	-1.108968
C	-1.172820	2.864607	0.977874
C	0.415195	-3.473505	1.418009
C	-1.926360	3.453624	-0.022385
C	3.535446	-0.195129	0.983394
C	-0.765116	-4.808599	0.355696
H	-1.634372	-1.230049	-0.942814
H	-0.366609	-1.010031	1.822098
H	-2.047208	-1.365946	1.450766
H	0.600553	-1.976486	-1.170561
H	0.510012	-0.339875	-1.841560
H	-0.258056	1.086623	1.668157
H	-2.933938	3.173274	-1.896247
H	-0.826136	3.447936	1.818882
H	1.188050	-2.984386	1.991214
H	4.605859	-0.333283	0.810956
H	-1.119807	-5.719089	-0.101219

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	1.731821
Cl2	C21	1.723311
F3	C17	1.355308
F4	C17	1.353446
F5	C22	1.351126
F6	C22	1.345317
O7	C13	1.428853
O7	C17	1.333264
N8	C12	1.439447
N8	C20	1.341366
N8	N9	1.335344
N9	C23	1.311573
N10	C23	1.348659
N10	C20	1.308150
C11	C12	1.533040
C11	C13	1.522673
C11	C14	1.509561
C11	H24	1.092021
C12	H26	1.090028
C12	H25	1.088311
C13	H28	1.092388
C13	H27	1.092267
C14	C15	1.395068
C14	C16	1.393245
C15	C18	1.386042
C16	C19	1.383570
C16	H29	1.081008
C17	C22	1.529567
C18	C21	1.383142
C18	H30	1.080526
C19	C21	1.383937
C19	H31	1.080628
C20	H32	1.079401
C22	H33	1.092980
C23	H34	1.078689

Total SCF energy

	Value	Units
Total Energy	-2061.41778074	Eh
Nuclear Repulsion	2354.68493175	Eh
Electronic Energy	-4416.10271249	Eh
One Electron Energy	-7520.96660558	Eh
Two Electron Energy	3104.86389309	Eh
Potential Energy	-4117.27682806	Eh
Kinetic Energy	2055.85904732	Eh
Virial Ratio	2.00270385
Dispersion correction	-0.019018392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.21225	7.42349	0.21124
y	-12.74836	13.48337	0.73501
z	5.35177	-5.14181	0.20996
μ [Debye]			2.01579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41778074	Eh
Final Single Point Energy	-2061.43679914
Nuclear Repulsion	2354.68493175	Eh
Dispersion correction	-0.019018392	Eh

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