tetraconazole_CONF164_gas

Title:	tetraconazole_CONF164_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206327
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_CONF164_gas
Cl	-1.581841	0.753526	-3.090875
Cl	-3.010735	3.446872	1.295623
F	2.654803	-0.287850	1.583641
F	3.945852	-1.391651	0.252510
F	4.926248	1.049799	0.915282
F	3.134208	2.019175	0.126865
O	2.127299	-0.407205	-0.582482
N	-1.572703	-2.746731	-0.147573
N	-0.863651	-3.424071	0.760870
N	-2.915349	-2.980682	1.544924
C	-0.022886	-1.138428	-1.241997
C	-0.981726	-2.329360	-1.391297
C	1.262843	-1.541909	-0.535122
C	-0.736264	0.029772	-0.607985
C	-1.480607	0.929897	-1.367610
C	-0.742827	0.221863	0.770911
C	3.116673	-0.320776	0.314167
C	-2.179365	1.982849	-0.798966
C	-1.435679	1.258867	1.369021
C	-2.792077	-2.482114	0.341793
C	-2.147583	2.141071	0.574884
C	3.930387	0.940462	0.016007
C	-1.709083	-3.542714	1.757247
H	0.258565	-0.863129	-2.262039
H	-1.790147	-2.053321	-2.068116
H	-0.466323	-3.184474	-1.831253
H	1.086647	-1.879413	0.486150
H	1.720104	-2.376988	-1.073334
H	-0.196855	-0.456341	1.412126
H	-2.738264	2.667423	-1.420621
H	-1.418754	1.378173	2.442724
H	-3.542311	-1.934392	-0.207824
H	4.354699	0.905362	-0.990730
H	-1.446488	-4.061297	2.665943

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	1.735223
Cl2	C21	1.723256
F3	C17	1.351285
F4	C17	1.355770
F5	C22	1.346250
F6	C22	1.345293
O7	C13	1.427263
O7	C17	1.338025
N8	C12	1.438854
N8	C20	1.340289
N8	N9	1.336717
N9	C23	1.312097
N10	C23	1.347605
N10	C20	1.308163
C11	C12	1.536224
C11	C13	1.521699
C11	C14	1.508499
C11	H24	1.093385
C12	H26	1.091064
C12	H25	1.089874
C13	H28	1.093671
C13	H27	1.089931
C14	C15	1.393306
C14	C16	1.392227
C15	C18	1.385759
C16	C19	1.383169
C16	H29	1.081297
C17	C22	1.530278
C18	C21	1.383296
C18	H30	1.080493
C19	C21	1.384104
C19	H31	1.080444
C20	H32	1.079319
C22	H33	1.093065
C23	H34	1.078709

Total SCF energy

	Value	Units
Total Energy	-2061.41694502	Eh
Nuclear Repulsion	2371.33713005	Eh
Electronic Energy	-4432.75407507	Eh
One Electron Energy	-7554.54223967	Eh
Two Electron Energy	3121.78816459	Eh
Potential Energy	-4117.27937021	Eh
Kinetic Energy	2055.86242519	Eh
Virial Ratio	2.00270180
Dispersion correction	-0.019526395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.33315	11.26458	-0.06857
y	-17.91970	17.52223	-0.39747
z	-2.91940	1.51421	-1.40519
μ [Debye]			3.71593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41694502	Eh
Final Single Point Energy	-2061.43647142
Nuclear Repulsion	2371.33713005	Eh
Dispersion correction	-0.019526395	Eh

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