tetraconazole_CONF73_gas

Title:	tetraconazole_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206233
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_CONF73_gas
Cl	-1.565433	0.887769	-3.050690
Cl	-5.137092	2.566370	0.549433
F	3.885267	1.265233	0.697833
F	3.495092	-0.561001	1.777777
F	4.487106	-2.027393	-0.349379
F	5.883360	-0.551861	0.455467
O	2.464351	-0.214524	-0.174172
N	-0.832179	-2.141039	0.137466
N	-0.321763	-2.350529	1.354493
N	-2.483252	-2.940095	1.304374
C	0.170253	-0.019647	-0.679217
C	-0.057083	-1.525432	-0.907576
C	1.235333	0.268824	0.372082
C	-1.138094	0.662282	-0.374092
C	-1.997072	1.092479	-1.384241
C	-1.580530	0.830538	0.936244
C	3.589495	-0.048316	0.535749
C	-3.222511	1.680376	-1.114638
C	-2.799781	1.411056	1.236614
C	-2.126414	-2.489022	0.129325
C	-3.615058	1.837959	0.202937
C	4.737249	-0.709495	-0.230974
C	-1.345997	-2.832027	2.018875
H	0.556143	0.375008	-1.622790
H	-0.600976	-1.666658	-1.841370
H	0.894343	-2.048619	-0.997637
H	1.291210	1.346412	0.548512
H	1.024823	-0.239163	1.313774
H	-0.966037	0.487328	1.757711
H	-3.860636	2.008164	-1.922739
H	-3.113624	1.521541	2.264621
H	-2.754959	-2.399887	-0.743668
H	4.848775	-0.272645	-1.226885
H	-1.264436	-3.123833	3.054184

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	1.733572
Cl2	C21	1.722565
F3	C17	1.356158
F4	C17	1.346993
F5	C22	1.346643
F6	C22	1.345221
O7	C13	1.429162
O7	C17	1.340732
N8	C12	1.439395
N8	C20	1.340225
N8	N9	1.336250
N9	C23	1.312364
N10	C23	1.347419
N10	C20	1.308259
C11	C12	1.539876
C11	C13	1.524087
C11	C14	1.506619
C11	H24	1.093158
C12	H25	1.089833
C12	H26	1.089517
C13	H27	1.093364
C13	H28	1.090481
C14	C15	1.394028
C14	C16	1.393212
C15	C18	1.385644
C16	C19	1.383400
C16	H29	1.081759
C17	C22	1.530477
C18	C21	1.383810
C18	H30	1.080590
C19	C21	1.383984
C19	H31	1.080510
C20	H32	1.079412
C22	H33	1.093213
C23	H34	1.078734

Total SCF energy

	Value	Units
Total Energy	-2061.41711192	Eh
Nuclear Repulsion	2321.12379409	Eh
Electronic Energy	-4382.54090600	Eh
One Electron Energy	-7453.91445420	Eh
Two Electron Energy	3071.37354820	Eh
Potential Energy	-4117.27360607	Eh
Kinetic Energy	2055.85649415	Eh
Virial Ratio	2.00270477
Dispersion correction	-0.019039653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.98892	10.73487	-0.25405
y	-6.46445	7.10488	0.64043
z	1.45920	-2.49426	-1.03506
μ [Debye]			3.16047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41711192	Eh
Final Single Point Energy	-2061.43615157
Nuclear Repulsion	2321.12379409	Eh
Dispersion correction	-0.019039653	Eh

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