tetraconazole_CONF41_gas

Title:	tetraconazole_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206266
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_CONF41_gas
Cl	-0.903416	1.025104	-2.838182
Cl	-4.900731	2.885430	0.176479
F	3.334567	0.917376	-0.620574
F	3.938101	0.924939	1.450225
F	5.787036	-0.197574	-0.191005
F	4.316792	-1.650253	-0.901482
O	2.456342	-0.595988	0.773389
N	-0.915633	-2.176728	0.352318
N	-0.593974	-2.451257	1.620075
N	-2.758662	-2.900017	1.251073
C	0.320439	-0.106448	-0.253803
C	0.031992	-1.586362	-0.557092
C	1.216818	0.089349	0.968462
C	-0.969165	0.666352	-0.142926
C	-1.600651	1.207605	-1.262463
C	-1.623511	0.821266	1.077786
C	3.544557	0.108248	0.442832
C	-2.802783	1.891564	-1.177450
C	-2.825544	1.496555	1.193543
C	-2.213955	-2.441872	0.153079
C	-3.407042	2.035277	0.059140
C	4.675745	-0.877663	0.143946
C	-1.728166	-2.884815	2.118743
H	0.873476	0.272173	-1.115651
H	-0.386690	-1.669091	-1.559980
H	0.953407	-2.167451	-0.538442
H	1.366335	1.155868	1.151783
H	0.787532	-0.352529	1.864728
H	-1.195881	0.393624	1.974749
H	-3.260017	2.304133	-2.065415
H	-3.306480	1.594662	2.156171
H	-2.707842	-2.289999	-0.794589
H	4.884291	-1.513645	1.007898
H	-1.811587	-3.208548	3.144460

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	1.732724
Cl2	C21	1.722683
F3	C17	1.352633
F4	C17	1.355250
F5	C22	1.345244
F6	C22	1.348578
O7	C13	1.429741
O7	C17	1.337695
N8	C12	1.439983
N8	C20	1.340014
N8	N9	1.336428
N9	C23	1.312644
N10	C23	1.347221
N10	C20	1.308508
C11	C12	1.537963
C11	C13	1.528320
C11	C14	1.507512
C11	H24	1.091781
C12	H25	1.089919
C12	H26	1.089503
C13	H27	1.092440
C13	H28	1.087582
C14	C15	1.394666
C14	C16	1.393666
C15	C18	1.385694
C16	C19	1.383582
C16	H29	1.081798
C17	C22	1.530013
C18	C21	1.383813
C18	H30	1.080628
C19	C21	1.383919
C19	H31	1.080545
C20	H32	1.079381
C22	H33	1.092876
C23	H34	1.078822

Total SCF energy

	Value	Units
Total Energy	-2061.41669089	Eh
Nuclear Repulsion	2335.72779581	Eh
Electronic Energy	-4397.14448670	Eh
One Electron Energy	-7483.10420968	Eh
Two Electron Energy	3085.95972298	Eh
Potential Energy	-4117.27099743	Eh
Kinetic Energy	2055.85430654	Eh
Virial Ratio	2.00270563
Dispersion correction	-0.019367861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.98601	11.90114	-0.08487
y	-10.68134	10.72899	0.04765
z	8.78378	-8.70913	0.07466
μ [Debye]			0.31180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41669089	Eh
Final Single Point Energy	-2061.43605875
Nuclear Repulsion	2335.72779581	Eh
Dispersion correction	-0.019367861	Eh

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