tetraconazole_CONF207_gas

Title:	tetraconazole_CONF207_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206314
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_CONF207_gas
Cl	-2.115936	0.015965	-2.833441
Cl	-3.542713	3.690576	0.765487
F	3.541664	-1.131997	0.198505
F	4.284398	0.348754	-1.184064
F	5.111530	0.742860	1.383650
F	3.035284	0.838378	2.059424
O	2.173940	0.500023	-0.478872
N	-0.868061	-2.364406	0.655778
N	-1.572668	-3.118294	-0.190458
N	-2.675264	-2.878191	1.746098
C	0.160448	-0.776973	-0.891859
C	0.380784	-1.779718	0.244206
C	1.473792	-0.265696	-1.465122
C	-0.765278	0.347100	-0.492706
C	-1.826333	0.758955	-1.296768
C	-0.585728	1.033699	0.707118
C	3.426883	0.171233	-0.152353
C	-2.684998	1.781337	-0.920720
C	-1.423141	2.058972	1.106001
C	-1.544019	-2.224628	1.804705
C	-2.478025	2.423109	0.286040
C	3.860746	1.063106	1.012638
C	-2.646201	-3.405619	0.505100
H	-0.306271	-1.341757	-1.702064
H	1.045438	-2.577212	-0.091064
H	0.841415	-1.324920	1.120643
H	2.074548	-1.103834	-1.826583
H	1.276805	0.391108	-2.313272
H	0.241598	0.774577	1.353835
H	-3.504535	2.068426	-1.563808
H	-1.256192	2.569603	2.043753
H	-1.177138	-1.648895	2.640641
H	3.817721	2.120898	0.742663
H	-3.435911	-4.020746	0.103449

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	1.731262
Cl2	C21	1.723341
F3	C17	1.354505
F4	C17	1.353245
F5	C22	1.343379
F6	C22	1.351906
O7	C13	1.431510
O7	C17	1.335883
N8	C12	1.439050
N8	C20	1.340332
N8	N9	1.334516
N9	C23	1.311041
N10	C23	1.348741
N10	C20	1.307782
C11	C12	1.531238
C11	C13	1.521482
C11	C14	1.509911
C11	H24	1.092355
C12	H25	1.090948
C12	H26	1.089571
C13	H27	1.092720
C13	H28	1.090667
C14	C16	1.393999
C14	C15	1.393549
C15	C18	1.387077
C16	C19	1.382589
C16	H29	1.081599
C17	C22	1.529993
C18	C21	1.382382
C18	H30	1.080566
C19	C21	1.384815
C19	H31	1.080738
C20	H32	1.079286
C22	H33	1.092548
C23	H34	1.078585

Total SCF energy

	Value	Units
Total Energy	-2061.41558625	Eh
Nuclear Repulsion	2356.54558938	Eh
Electronic Energy	-4417.96117563	Eh
One Electron Energy	-7524.62264648	Eh
Two Electron Energy	3106.66147085	Eh
Potential Energy	-4117.27525255	Eh
Kinetic Energy	2055.85966630	Eh
Virial Ratio	2.00270248
Dispersion correction	-0.019547418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.66254	8.46785	0.80530
y	-10.09889	10.85176	0.75287
z	0.95328	-1.33895	-0.38566
μ [Debye]			2.96865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41558625	Eh
Final Single Point Energy	-2061.43513366
Nuclear Repulsion	2356.54558938	Eh
Dispersion correction	-0.019547418	Eh

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