tetraconazole_CONF93_gas

Title:	tetraconazole_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206216
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_CONF93_gas
Cl	-2.375000	0.477639	-2.663309
Cl	-2.082145	5.130541	-0.061089
F	3.180778	-1.635417	-0.748845
F	2.894501	0.470463	-1.123548
F	3.335764	-1.151287	1.955517
F	3.054428	0.982436	1.580372
O	1.397970	-0.614867	0.125010
N	-0.810461	-2.883858	1.020097
N	-1.621526	-3.719602	0.367125
N	0.173899	-4.816358	1.142345
C	-0.929826	-0.791169	-0.264378
C	-1.102850	-1.476492	1.096225
C	0.450980	-1.036723	-0.857475
C	-1.234903	0.685904	-0.201605
C	-1.886732	1.343476	-1.245084
C	-0.831501	1.472926	0.874708
C	2.685072	-0.499834	-0.202402
C	-2.153771	2.703000	-1.213113
C	-1.083745	2.832086	0.934715
C	0.262631	-3.552509	1.468754
C	-1.751597	3.439991	-0.113782
C	3.504946	-0.168438	1.045745
C	-0.994348	-4.866930	0.469912
H	-1.638479	-1.271193	-0.942875
H	-0.446636	-1.057496	1.856629
H	-2.129125	-1.349525	1.441068
H	0.591167	-2.096515	-1.082939
H	0.561323	-0.471191	-1.785497
H	-0.294190	1.024972	1.698650
H	-2.665329	3.177846	-2.038000
H	-0.756111	3.411559	1.786006
H	1.068911	-3.079670	2.009052
H	4.568280	-0.071922	0.812481
H	-1.396148	-5.774724	0.047837

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	1.731890
Cl2	C21	1.723368
F3	C17	1.354206
F4	C17	1.354196
F5	C22	1.349926
F6	C22	1.346590
O7	C13	1.428296
O7	C17	1.333065
N8	C12	1.439432
N8	C20	1.341609
N8	N9	1.335165
N9	C23	1.311594
N10	C23	1.348898
N10	C20	1.308331
C11	C12	1.533247
C11	C13	1.522723
C11	C14	1.509555
C11	H24	1.092232
C12	H26	1.090082
C12	H25	1.088296
C13	H27	1.092541
C13	H28	1.092349
C14	C15	1.395038
C14	C16	1.393049
C15	C18	1.385871
C16	C19	1.383670
C16	H29	1.080854
C17	C22	1.529669
C18	C21	1.383267
C18	H30	1.080560
C19	C21	1.383807
C19	H31	1.080662
C20	H32	1.079623
C22	H33	1.092889
C23	H34	1.078740

Total SCF energy

	Value	Units
Total Energy	-2061.41789776	Eh
Nuclear Repulsion	2355.20317156	Eh
Electronic Energy	-4416.62106932	Eh
One Electron Energy	-7521.98377629	Eh
Two Electron Energy	3105.36270697	Eh
Potential Energy	-4117.27517131	Eh
Kinetic Energy	2055.85727355	Eh
Virial Ratio	2.00270477
Dispersion correction	-0.018849300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.00387	8.24048	0.23661
y	-13.42323	14.21997	0.79674
z	5.72189	-5.54457	0.17732
μ [Debye]			2.16011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41789776	Eh
Final Single Point Energy	-2061.43674706
Nuclear Repulsion	2355.20317156	Eh
Dispersion correction	-0.018849300	Eh

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