tetraconazole_CONF34_gas

Title:	tetraconazole_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206279
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_CONF34_gas
Cl	-1.383920	1.459790	-2.903574
Cl	-4.989962	2.862097	0.779045
F	3.828314	0.607169	1.581350
F	3.191848	-1.454596	1.636556
F	5.128991	0.155372	-0.802789
F	4.446916	-1.922068	-0.767876
O	2.506432	-0.157307	-0.047739
N	-0.650015	-2.041427	-0.050867
N	-1.982415	-2.107872	0.014798
N	-1.060503	-3.290348	1.681569
C	0.243576	0.212584	-0.622622
C	0.007448	-1.244767	-1.054707
C	1.277086	0.336986	0.488132
C	-1.051891	0.895480	-0.265859
C	-1.860200	1.481176	-1.238280
C	-1.525352	0.929797	1.042612
C	3.507987	-0.439613	0.786245
C	-3.067026	2.087373	-0.931671
C	-2.725783	1.527879	1.380918
C	-0.114768	-2.753823	0.954191
C	-3.491105	2.108032	0.385064
C	4.751817	-0.856758	-0.000975
C	-2.183448	-2.865490	1.064992
H	0.668893	0.714829	-1.495892
H	-0.615973	-1.264732	-1.946615
H	0.956563	-1.717168	-1.307872
H	1.387756	1.385229	0.775403
H	0.992287	-0.231324	1.377233
H	-0.955173	0.464900	1.835969
H	-3.667261	2.533712	-1.711362
H	-3.063704	1.534178	2.407242
H	0.949281	-2.857545	1.104265
H	5.575273	-1.116178	0.669727
H	-3.176415	-3.127104	1.394975

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	1.732196
Cl2	C21	1.723487
F3	C17	1.352980
F4	C17	1.361309
F5	C22	1.345204
F6	C22	1.347586
O7	C13	1.429257
O7	C17	1.333544
N8	C12	1.440354
N8	C20	1.343182
N8	N9	1.335671
N9	C23	1.310461
N10	C23	1.349695
N10	C20	1.308187
C11	C12	1.538287
C11	C13	1.522299
C11	C14	1.507270
C11	H24	1.093501
C12	H26	1.089988
C12	H25	1.088371
C13	H28	1.092972
C13	H27	1.092514
C14	C15	1.393559
C14	C16	1.391919
C15	C18	1.384887
C16	C19	1.383180
C16	H29	1.081965
C17	C22	1.529980
C18	C21	1.383496
C18	H30	1.080471
C19	C21	1.383481
C19	H31	1.080542
C20	H32	1.079574
C22	H33	1.093261
C23	H34	1.078570

Total SCF energy

	Value	Units
Total Energy	-2061.41586302	Eh
Nuclear Repulsion	2332.89016416	Eh
Electronic Energy	-4394.30602718	Eh
One Electron Energy	-7477.34742095	Eh
Two Electron Energy	3083.04139378	Eh
Potential Energy	-4117.26485384	Eh
Kinetic Energy	2055.84899082	Eh
Virial Ratio	2.00270782
Dispersion correction	-0.019331678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.71494	8.49007	0.77513
y	-6.98392	7.46374	0.47982
z	4.18889	-4.16394	0.02495
μ [Debye]			2.31802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41586302	Eh
Final Single Point Energy	-2061.43519469
Nuclear Repulsion	2332.89016416	Eh
Dispersion correction	-0.019331678	Eh

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