tetraconazole_CONF314_gas

Title:	tetraconazole_CONF314_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206283
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_CONF314_gas
Cl	-2.636963	0.441047	-2.684608
Cl	-2.345306	5.120357	-0.137929
F	3.065644	-2.034865	-0.151936
F	3.350399	-0.120271	-1.105367
F	2.999898	-0.834761	2.312008
F	3.291589	1.113367	1.369609
O	1.490204	-0.469432	0.078228
N	-0.656346	-2.801029	0.831566
N	-1.297889	-3.673936	0.050588
N	0.424838	-4.667752	1.085037
C	-0.814731	-0.710556	-0.459040
C	-1.057698	-1.419437	0.879259
C	0.609679	-0.897722	-0.962579
C	-1.206996	0.745681	-0.384541
C	-2.026871	1.345992	-1.340071
C	-0.739083	1.566981	0.640942
C	2.797358	-0.713124	-0.021854
C	-2.382745	2.684774	-1.273618
C	-1.076667	2.905115	0.731368
C	0.375537	-3.408410	1.435696
C	-1.905227	3.456722	-0.230697
C	3.512714	-0.206609	1.231786
C	-0.617337	-4.779516	0.236618
H	-1.448575	-1.210986	-1.193298
H	-0.508586	-0.953489	1.695449
H	-2.117784	-1.367770	1.127551
H	0.782942	-1.948025	-1.207518
H	0.767094	-0.303311	-1.865416
H	-0.077402	1.161280	1.393556
H	-3.023563	3.116034	-2.029152
H	-0.694098	3.512104	1.539453
H	1.051144	-2.898273	2.104877
H	4.588142	-0.394066	1.182517
H	-0.884805	-5.701504	-0.255229

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	1.731738
Cl2	C21	1.723356
F3	C17	1.354953
F4	C17	1.353266
F5	C22	1.350716
F6	C22	1.345447
O7	C13	1.428998
O7	C17	1.333437
N8	C12	1.439498
N8	C20	1.341144
N8	N9	1.335466
N9	C23	1.311513
N10	C23	1.348494
N10	C20	1.308180
C11	C12	1.533815
C11	C13	1.522342
C11	C14	1.509983
C11	H24	1.091478
C12	H26	1.090000
C12	H25	1.088484
C13	H28	1.092345
C13	H27	1.092315
C14	C15	1.394850
C14	C16	1.394665
C15	C18	1.386867
C16	C19	1.383019
C16	H29	1.081130
C17	C22	1.529675
C18	C21	1.382610
C18	H30	1.080493
C19	C21	1.384323
C19	H31	1.080646
C20	H32	1.079114
C22	H33	1.092755
C23	H34	1.078663

Total SCF energy

	Value	Units
Total Energy	-2061.41753410	Eh
Nuclear Repulsion	2352.96992693	Eh
Electronic Energy	-4414.38746103	Eh
One Electron Energy	-7517.54666550	Eh
Two Electron Energy	3103.15920447	Eh
Potential Energy	-4117.27880928	Eh
Kinetic Energy	2055.86127519	Eh
Virial Ratio	2.00270264
Dispersion correction	-0.019133987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.66088	6.89584	0.23496
y	-12.32605	13.05751	0.73147
z	4.07261	-3.88918	0.18344
μ [Debye]			2.00770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.4175341	Eh
Final Single Point Energy	-2061.43666808
Nuclear Repulsion	2352.96992693	Eh
Dispersion correction	-0.019133987	Eh

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