tetraconazole_CONF1161_gas

Title:	tetraconazole_CONF1161_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206343
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_CONF1161_gas
Cl	-1.442771	0.383080	-3.082792
Cl	-2.717574	4.983994	-0.692442
F	2.942686	1.140004	-0.178363
F	2.823042	0.824044	1.966241
F	3.705546	-1.392957	-0.584325
F	3.329471	-1.894682	1.509357
O	1.356103	-0.140889	0.731367
N	-0.730121	-2.774559	1.000648
N	-1.172309	-3.665764	0.109989
N	0.346257	-4.602830	1.467181
C	-0.705501	-0.692812	-0.300810
C	-1.183513	-1.408313	0.967149
C	0.809520	-0.737017	-0.444445
C	-1.223026	0.721395	-0.392391
C	-1.580944	1.290881	-1.614729
C	-1.326270	1.540048	0.729613
C	2.645690	0.228262	0.775303
C	-2.042042	2.593461	-1.719488
C	-1.782523	2.844384	0.656484
C	0.182910	-3.347983	1.798432
C	-2.143474	3.363179	-0.574604
C	3.685019	-0.899987	0.672598
C	-0.502755	-4.747315	0.429284
H	-1.100521	-1.267704	-1.141660
H	-0.815757	-0.931667	1.873993
H	-2.273061	-1.396493	1.005442
H	1.144316	-1.772207	-0.543712
H	1.109758	-0.194132	-1.343198
H	-1.038857	1.160182	1.699972
H	-2.315259	2.999310	-2.683006
H	-1.850388	3.451171	1.548147
H	0.689569	-2.818973	2.590847
H	4.687764	-0.548441	0.931463
H	-0.634444	-5.675682	-0.103943

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	1.731590
Cl2	C21	1.723519
F3	C17	1.352390
F4	C17	1.343407
F5	C22	1.350295
F6	C22	1.347590
O7	C13	1.427114
O7	C17	1.342102
N8	C12	1.439901
N8	C20	1.341231
N8	N9	1.335309
N9	C23	1.311489
N10	C23	1.348676
N10	C20	1.308071
C11	C12	1.532370
C11	C13	1.522456
C11	C14	1.508708
C11	H24	1.092506
C12	H26	1.090285
C12	H25	1.088486
C13	H27	1.092502
C13	H28	1.092073
C14	C15	1.395181
C14	C16	1.392747
C15	C18	1.385749
C16	C19	1.383766
C16	H29	1.080972
C17	C22	1.537433
C18	C21	1.383298
C18	H30	1.080615
C19	C21	1.383839
C19	H31	1.080675
C20	H32	1.079109
C22	H33	1.093660
C23	H34	1.078674

Total SCF energy

	Value	Units
Total Energy	-2061.41428695	Eh
Nuclear Repulsion	2354.93370898	Eh
Electronic Energy	-4416.34799593	Eh
One Electron Energy	-7521.51627860	Eh
Two Electron Energy	3105.16828266	Eh
Potential Energy	-4117.26593974	Eh
Kinetic Energy	2055.85165279	Eh
Virial Ratio	2.00270576
Dispersion correction	-0.018945797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.84464	8.92340	0.07877
y	-12.71032	13.44913	0.73881
z	6.37626	-6.06241	0.31385
μ [Debye]			2.05013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41428695	Eh
Final Single Point Energy	-2061.43323274
Nuclear Repulsion	2354.93370898	Eh
Dispersion correction	-0.018945797	Eh

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