tetraconazole_CONF193_gas

Title:	tetraconazole_CONF193_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206320
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_CONF193_gas
Cl	-1.434939	0.055818	-2.925669
Cl	-2.463162	3.741508	0.799897
F	3.891947	0.155230	-1.262707
F	2.191726	1.318100	-0.621261
F	2.782166	0.678050	2.027421
F	4.378751	1.696817	0.937351
O	2.258972	-0.861288	-0.137332
N	-1.385873	-2.897267	0.732473
N	-2.268471	-3.330336	-0.168602
N	-3.239609	-3.127958	1.840658
C	0.023213	-1.532883	-0.742932
C	-0.030834	-2.603166	0.347642
C	1.451852	-1.317765	-1.225450
C	-0.619707	-0.227702	-0.347411
C	-1.298922	0.560615	-1.273976
C	-0.513351	0.279607	0.943933
C	2.964290	0.269114	-0.279698
C	-1.870061	1.776681	-0.935679
C	-1.071438	1.489996	1.313028
C	-1.982631	-2.778198	1.926363
C	-1.754355	2.231760	0.365276
C	3.690913	0.546351	1.038543
C	-3.365071	-3.456063	0.539108
H	-0.519933	-1.945255	-1.596713
H	0.434280	-3.517315	-0.027304
H	0.516044	-2.314442	1.244337
H	1.879424	-2.258546	-1.581382
H	1.454106	-0.617569	-2.062463
H	0.029268	-0.275186	1.696538
H	-2.394156	2.359418	-1.679349
H	-0.969369	1.854239	2.325143
H	-1.468848	-2.441472	2.813820
H	4.377663	-0.266313	1.288871
H	-4.289300	-3.796881	0.100106

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	1.732458
Cl2	C21	1.723555
F3	C17	1.356401
F4	C17	1.346808
F5	C22	1.349461
F6	C22	1.344222
O7	C13	1.429620
O7	C17	1.339981
N8	C12	1.439000
N8	C20	1.340026
N8	N9	1.333591
N9	C23	1.311180
N10	C23	1.348119
N10	C20	1.307544
C11	C12	1.528980
C11	C13	1.523190
C11	C14	1.507740
C11	H24	1.092703
C12	H25	1.092055
C12	H26	1.089265
C13	H27	1.092966
C13	H28	1.091270
C14	C15	1.393305
C14	C16	1.391490
C15	C18	1.385446
C16	C19	1.383016
C16	H29	1.081039
C17	C22	1.530556
C18	C21	1.383101
C18	H30	1.080418
C19	C21	1.383771
C19	H31	1.080494
C20	H32	1.079323
C22	H33	1.093029
C23	H34	1.078461

Total SCF energy

	Value	Units
Total Energy	-2061.41472259	Eh
Nuclear Repulsion	2396.35673303	Eh
Electronic Energy	-4457.77145562	Eh
One Electron Energy	-7604.59944879	Eh
Two Electron Energy	3146.82799317	Eh
Potential Energy	-4117.28266899	Eh
Kinetic Energy	2055.86794640	Eh
Virial Ratio	2.00269802
Dispersion correction	-0.019819307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.93055	9.13537	1.20482
y	-21.04765	20.25798	-0.78967
z	4.23687	-4.17865	0.05822
μ [Debye]			3.66456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41472259	Eh
Final Single Point Energy	-2061.43454189
Nuclear Repulsion	2396.35673303	Eh
Dispersion correction	-0.019819307	Eh

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