tetraconazole_CONF261_gas

Title:	tetraconazole_CONF261_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433325
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF261_gas
Cl	-2.199596	0.522827	-2.732086
Cl	-2.249907	5.010726	0.162849
F	3.163993	-1.846115	-0.014105
F	3.211241	-0.077695	-1.247056
F	3.082991	-0.256468	2.254635
F	3.197541	1.513897	0.981061
O	1.455192	-0.410970	0.089468
N	-0.992166	-3.018502	0.832128
N	0.175631	-3.666691	0.862429
N	-1.503192	-5.102055	0.480502
C	-0.835278	-0.835982	-0.326853
C	-1.063204	-1.587791	0.992300
C	0.579720	-1.002276	-0.867320
C	-1.196656	0.625099	-0.204741
C	-1.818998	1.319594	-1.240865
C	-0.888471	1.356040	0.940733
C	2.772842	-0.551256	-0.053986
C	-2.148302	2.662338	-1.140528
C	-1.205003	2.696309	1.070023
C	-1.983539	-3.891590	0.599315
C	-1.840432	3.342518	0.023749
C	3.501025	0.204132	1.059269
C	-0.178387	-4.910848	0.646894
H	-1.493984	-1.294274	-1.069151
H	-0.335106	-1.311972	1.752772
H	-2.053624	-1.344205	1.378550
H	0.812572	-2.059128	-1.008683
H	0.663972	-0.491719	-1.829661
H	-0.377903	0.875205	1.763379
H	-2.635524	3.167703	-1.961967
H	-0.950324	3.233290	1.972495
H	-3.022449	-3.604091	0.535895
H	4.584063	0.076918	0.980267
H	0.545029	-5.710250	0.616346

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	1.733041
Cl2	C21	1.723350
F3	C17	1.353237
F4	C17	1.356418
F5	C22	1.347518
F6	C22	1.346738
O7	C17	1.332839
O7	C13	1.425320
N8	C20	1.341382
N8	C12	1.441401
N8	N9	1.335970
N9	C23	1.311377
N10	C20	1.307698
N10	C23	1.348835
C11	C13	1.523804
C11	C14	1.510054
C11	H24	1.093129
C11	C12	1.535360
C12	H26	1.090621
C12	H25	1.088357
C13	H28	1.092642
C13	H27	1.091393
C14	C15	1.393982
C14	C16	1.393328
C15	C18	1.386171
C16	C19	1.383195
C16	H29	1.081031
C17	C22	1.529771
C18	C21	1.383101
C18	H30	1.080528
C19	H31	1.080586
C19	C21	1.384213
C20	H32	1.079820
C22	H33	1.093342
C23	H34	1.078567

Total SCF energy

	Value	Units
Total Energy	-2061.41558376	Eh
Nuclear Repulsion	2341.46277639	Eh
Electronic Energy	-4402.87836015	Eh
One Electron Energy	-7494.96430729	Eh
Two Electron Energy	3092.08594714	Eh
Potential Energy	-4117.27194425	Eh
Kinetic Energy	2055.85636050	Eh
Virial Ratio	2.00270409
Dispersion correction	-0.018150520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.67511	9.39584	-0.27927
y	-14.78198	15.31099	0.52901
z	4.57463	-4.44654	0.12810
μ [Debye]			1.55496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41558376	Eh
Final Single Point Energy	-2061.43373428
Nuclear Repulsion	2341.46277639	Eh
Dispersion correction	-0.018150520	Eh

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