tetraconazole_CONF12_gas

Title:	tetraconazole_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206341
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_CONF12_gas
Cl	-1.037972	0.841235	-2.862285
Cl	-3.273175	3.429606	1.241324
F	4.163316	-1.279089	0.153965
F	3.213291	-0.253922	-1.488330
F	4.157561	1.060978	1.625289
F	3.217162	2.090229	-0.058715
O	2.143754	-0.386106	0.472485
N	-1.564051	-2.674602	-0.063695
N	-1.071889	-3.374375	0.963267
N	-3.233625	-2.896285	1.310040
C	0.191766	-1.067569	-0.796775
C	-0.723689	-2.250834	-1.152408
C	1.316596	-1.501970	0.137007
C	-0.634036	0.083827	-0.280429
C	-1.246971	0.987398	-1.146435
C	-0.886781	0.252054	1.078165
C	3.321626	-0.252971	-0.131812
C	-2.055084	2.018512	-0.694387
C	-1.692548	1.267560	1.560196
C	-2.853697	-2.390024	0.165097
C	-2.270640	2.151528	0.665557
C	3.999458	1.051903	0.288767
C	-2.108541	-3.485846	1.759958
H	0.656063	-0.768600	-1.738877
H	-1.373992	-1.960517	-1.977515
H	-0.136203	-3.106885	-1.488205
H	0.945623	-1.906553	1.076493
H	1.888012	-2.303605	-0.337627
H	-0.449022	-0.429528	1.794686
H	-2.508066	2.705278	-1.394911
H	-1.868829	1.367814	2.621439
H	-3.462604	-1.821219	-0.520959
H	4.976363	1.157251	-0.191602
H	-2.051200	-4.017765	2.696659

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	1.734700
Cl2	C21	1.723388
F3	C17	1.357582
F4	C17	1.360837
F5	C22	1.345871
F6	C22	1.345679
O7	C13	1.428947
O7	C17	1.330520
N8	C12	1.439126
N8	C20	1.340342
N8	N9	1.336621
N9	C23	1.312170
N10	C23	1.347525
N10	C20	1.308258
C11	C12	1.537741
C11	C13	1.525089
C11	C14	1.508070
C11	H24	1.092021
C12	H26	1.091202
C12	H25	1.089945
C13	H28	1.092892
C13	H27	1.088091
C14	C15	1.393591
C14	C16	1.392106
C15	C18	1.385854
C16	C19	1.383064
C16	H29	1.081476
C17	C22	1.529392
C18	C21	1.383331
C18	H30	1.080543
C19	C21	1.384185
C19	H31	1.080446
C20	H32	1.079342
C22	H33	1.093707
C23	H34	1.078719

Total SCF energy

	Value	Units
Total Energy	-2061.41558840	Eh
Nuclear Repulsion	2374.93978079	Eh
Electronic Energy	-4436.35536919	Eh
One Electron Energy	-7561.86042518	Eh
Two Electron Energy	3125.50505599	Eh
Potential Energy	-4117.27667726	Eh
Kinetic Energy	2055.86108886	Eh
Virial Ratio	2.00270179
Dispersion correction	-0.019567306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.14478	11.51291	0.36814
y	-17.70526	17.39184	-0.31341
z	2.44925	-3.28994	-0.84069
μ [Debye]			2.46503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.4155884	Eh
Final Single Point Energy	-2061.43515571
Nuclear Repulsion	2374.93978079	Eh
Dispersion correction	-0.019567306	Eh

Report data

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