tetraconazole_CONF82_water

Title:	tetraconazole_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205844
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_CONF82_water
Cl	-2.503001	-0.916386	-2.151449
Cl	-3.193119	3.778493	0.286963
F	4.328142	-0.088441	-1.097626
F	3.041105	1.625111	-0.834029
F	4.612790	-0.322827	1.620081
F	3.263644	1.371293	1.911024
O	2.403091	-0.343311	0.003213
N	-1.153754	-2.550402	0.804775
N	-1.595255	-3.619585	0.137838
N	-3.262382	-2.686418	1.315220
C	0.208454	-1.124069	-0.647535
C	0.175720	-2.028474	0.590129
C	1.630169	-0.838151	-1.101968
C	-0.643318	0.105464	-0.437305
C	-1.872704	0.284289	-1.070996
C	-0.255815	1.101055	0.461138
C	3.432540	0.466420	-0.243206
C	-2.662166	1.406537	-0.862840
C	-1.021964	2.228984	0.694552
C	-2.159115	-1.998649	1.484434
C	-2.221112	2.375474	0.018490
C	4.154223	0.816352	1.056997
C	-2.856009	-3.659567	0.479824
H	-0.205599	-1.705393	-1.473365
H	0.850628	-2.874025	0.464942
H	0.476736	-1.496557	1.491193
H	2.082097	-1.767212	-1.452994
H	1.614404	-0.129410	-1.931103
H	0.664249	0.995978	1.016484
H	-3.606344	1.514803	-1.377816
H	-0.685510	2.978126	1.397242
H	-2.039285	-1.120965	2.100466
H	4.983099	1.506031	0.894113
H	-3.512143	-4.436315	0.119410

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	1.733861
Cl2	C21	1.727813
F3	C17	1.356469
F4	C17	1.358256
F5	C22	1.350954
F6	C22	1.352942
O7	C13	1.436558
O7	C17	1.332723
N8	C12	1.444293
N8	N9	1.335245
N8	C20	1.333086
N9	C23	1.306925
N10	C23	1.345379
N10	C20	1.311052
C11	C12	1.533242
C11	C13	1.519714
C11	C14	1.510451
C11	H24	1.091500
C12	H25	1.089096
C12	H26	1.088790
C13	H27	1.091152
C13	H28	1.090884
C14	C16	1.395908
C14	C15	1.394608
C15	C18	1.387811
C16	C19	1.383362
C16	H29	1.079800
C17	C22	1.527680
C18	C21	1.382067
C18	H30	1.080923
C19	C21	1.384368
C19	H31	1.080828
C20	H32	1.078974
C22	H33	1.090515
C23	H34	1.078771

Solvation input


CPCM Dielectric	-0.03050463Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.43205393	Eh
Nuclear Repulsion	2367.34970954	Eh
Electronic Energy	-4428.78176347	Eh
One Electron Energy	-7546.31565850	Eh
Two Electron Energy	3117.53389503	Eh
Potential Energy	-4117.31279865	Eh
Kinetic Energy	2055.88074472	Eh
Virial Ratio	2.00270021
Dispersion correction	-0.020045357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.82402	7.83614	2.01212
y	-12.46484	13.19523	0.73039
z	2.18012	-2.35286	-0.17274
μ [Debye]			5.45861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43205393	Eh
Final Single Point Energy	-2061.45209929
CPCM Dielectric	-0.03050463	Eh
Nuclear Repulsion	2367.34970954	Eh
Dispersion correction	-0.020045357	Eh

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