tetraconazole_CONF4_gas

Title:	tetraconazole_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206269
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_CONF4_gas
Cl	-1.149243	0.733370	-2.890477
Cl	-3.161100	3.436707	1.253513
F	4.095619	-1.198616	-0.313234
F	2.902417	0.075764	-1.577850
F	4.277464	0.794392	1.567884
F	3.040740	2.086865	0.312113
O	2.121485	-0.483791	0.444740
N	-1.605755	-2.718647	-0.019940
N	-1.100710	-3.416127	1.002726
N	-3.243207	-2.891825	1.398774
C	0.148264	-1.149003	-0.842385
C	-0.789880	-2.331595	-1.140528
C	1.302293	-1.586661	0.056994
C	-0.643977	0.019362	-0.313810
C	-1.280291	0.915698	-1.170313
C	-0.836621	0.215893	1.051106
C	3.198759	-0.180355	-0.275296
C	-2.052441	1.967964	-0.704428
C	-1.604985	1.253331	1.546788
C	-2.883150	-2.405657	0.238955
C	-2.206281	2.130413	0.660459
C	3.899182	1.051116	0.301914
C	-2.117976	-3.496789	1.827589
H	0.572866	-0.871801	-1.808764
H	-1.458450	-2.055253	-1.955574
H	-0.220801	-3.202835	-1.469050
H	0.949397	-2.032968	0.984562
H	1.883303	-2.358586	-0.454503
H	-0.378935	-0.459212	1.761301
H	-2.524735	2.648481	-1.398293
H	-1.733352	1.377020	2.612448
H	-3.499150	-1.834016	-0.438418
H	4.778507	1.315256	-0.292280
H	-2.046801	-4.019445	2.768573

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	1.734757
Cl2	C21	1.723310
F3	C17	1.357443
F4	C17	1.360170
F5	C22	1.345988
F6	C22	1.345289
O7	C13	1.427496
O7	C17	1.330806
N8	C12	1.439159
N8	C20	1.340421
N8	N9	1.336935
N9	C23	1.312149
N10	C23	1.347594
N10	C20	1.308121
C11	C12	1.538677
C11	C13	1.527158
C11	C14	1.507353
C11	H24	1.091337
C12	H26	1.091255
C12	H25	1.089794
C13	H28	1.093193
C13	H27	1.088167
C14	C15	1.393525
C14	C16	1.392384
C15	C18	1.385831
C16	C19	1.382882
C16	H29	1.081490
C17	C22	1.529799
C18	C21	1.383103
C18	H30	1.080562
C19	C21	1.384344
C19	H31	1.080467
C20	H32	1.079381
C22	H33	1.093640
C23	H34	1.078743

Total SCF energy

	Value	Units
Total Energy	-2061.41525267	Eh
Nuclear Repulsion	2383.67572422	Eh
Electronic Energy	-4445.09097689	Eh
One Electron Energy	-7579.35096888	Eh
Two Electron Energy	3134.25999198	Eh
Potential Energy	-4117.27607870	Eh
Kinetic Energy	2055.86082603	Eh
Virial Ratio	2.00270175
Dispersion correction	-0.019748126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.88434	11.23660	0.35226
y	-17.98396	17.69200	-0.29195
z	2.54563	-3.44784	-0.90221
μ [Debye]			2.57123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41525267	Eh
Final Single Point Energy	-2061.4350008
Nuclear Repulsion	2383.67572422	Eh
Dispersion correction	-0.019748126	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License