tetraconazole_CONF124_gas

Title:	tetraconazole_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206337
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_CONF124_gas
Cl	-3.564558	-0.046115	-1.475542
Cl	-2.861458	5.119700	-0.316844
F	3.202382	-1.796125	-0.407289
F	3.637065	0.304789	-0.610972
F	3.113273	0.636273	2.113592
F	4.697759	-0.794972	1.647150
O	1.613774	-0.297931	0.091036
N	-0.530790	-2.604098	0.567571
N	0.622023	-2.978615	1.132460
N	-0.368402	-4.732504	0.149957
C	-0.628151	-0.474827	-0.718725
C	-0.976188	-1.231914	0.574755
C	0.848579	-0.579493	-1.073483
C	-1.170683	0.932004	-0.622206
C	-2.497717	1.215983	-0.945423
C	-0.393396	2.001235	-0.179948
C	2.925963	-0.583673	0.117619
C	-3.028702	2.492640	-0.857815
C	-0.896826	3.286904	-0.083626
C	-1.106516	-3.665323	-0.015949
C	-2.216104	3.526056	-0.426907
C	3.371046	-0.576561	1.580377
C	0.677302	-4.259430	0.857538
H	-1.146419	-0.972743	-1.543896
H	-0.532333	-0.746191	1.440723
H	-2.057373	-1.223042	0.714570
H	1.053970	-1.591482	-1.426971
H	1.093637	0.116699	-1.880761
H	0.634870	1.833939	0.106777
H	-4.060032	2.675153	-1.123559
H	-0.265058	4.093846	0.259431
H	-2.052637	-3.612048	-0.533838
H	2.838330	-1.345904	2.144659
H	1.500052	-4.875950	1.183687

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	1.735531
Cl2	C21	1.722875
F3	C17	1.349806
F4	C17	1.351250
F5	C22	1.349715
F6	C22	1.346228
O7	C13	1.421585
O7	C17	1.343203
N8	C12	1.442678
N8	C20	1.340953
N8	N9	1.337288
N9	C23	1.311154
N10	C23	1.348320
N10	C20	1.308133
C11	C12	1.538636
C11	C13	1.522347
C11	C14	1.510904
C11	H24	1.094271
C12	H26	1.090224
C12	H25	1.087582
C13	H28	1.093816
C13	H27	1.091449
C14	C15	1.395039
C14	C16	1.393923
C15	C18	1.385451
C16	C19	1.384075
C16	H29	1.080523
C17	C22	1.528990
C18	C21	1.383454
C18	H30	1.080543
C19	C21	1.384027
C19	H31	1.080729
C20	H32	1.079904
C22	H33	1.092744
C23	H34	1.078604

Total SCF energy

	Value	Units
Total Energy	-2061.41566595	Eh
Nuclear Repulsion	2337.82747866	Eh
Electronic Energy	-4399.24314462	Eh
One Electron Energy	-7487.25114462	Eh
Two Electron Energy	3088.00800001	Eh
Potential Energy	-4117.26574711	Eh
Kinetic Energy	2055.85008115	Eh
Virial Ratio	2.00270719
Dispersion correction	-0.019158041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.82280	6.74415	-1.07865
y	-10.83880	11.24113	0.40233
z	-0.67526	0.41801	-0.25725
μ [Debye]			2.99838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41566595	Eh
Final Single Point Energy	-2061.434824
Nuclear Repulsion	2337.82747866	Eh
Dispersion correction	-0.019158041	Eh

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