tetraconazole_CONF20_octanol

Title:	tetraconazole_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206179
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_CONF20_octanol
Cl	-0.875462	0.690956	-2.873884
Cl	-3.028430	3.406941	1.193180
F	3.846064	-0.946677	-0.745114
F	2.397955	0.589975	-1.186621
F	2.968474	1.830598	1.212831
F	4.671660	1.569605	-0.131282
O	2.113370	-0.674740	0.642163
N	-1.651940	-2.812055	0.013640
N	-1.219985	-3.462584	1.096602
N	-3.377926	-2.916924	1.324415
C	0.180187	-1.306574	-0.777803
C	-0.770410	-2.477926	-1.077803
C	1.300488	-1.752140	0.160230
C	-0.588692	-0.107082	-0.288141
C	-1.117655	0.840009	-1.162597
C	-0.857417	0.074277	1.066811
C	2.991510	-0.069884	-0.159026
C	-1.865183	1.922941	-0.724861
C	-1.603515	1.140295	1.537273
C	-2.937748	-2.487457	0.166416
C	-2.099069	2.062045	0.631270
C	3.807422	0.915948	0.677410
C	-2.287330	-3.502740	1.854029
H	0.628563	-1.076859	-1.744627
H	-1.396645	-2.219645	-1.930201
H	-0.203994	-3.367418	-1.355027
H	0.914028	-2.214524	1.065482
H	1.911249	-2.505750	-0.341884
H	-0.479889	-0.633714	1.792778
H	-2.255355	2.642046	-1.431746
H	-1.790413	1.246387	2.596788
H	-3.502529	-1.955123	-0.583230
H	4.360265	0.416017	1.473759
H	-2.280745	-3.978051	2.822628

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	1.734756
Cl2	C21	1.728641
F3	C17	1.357397
F4	C17	1.357819
F5	C22	1.351700
F6	C22	1.352094
O7	C13	1.433118
O7	C17	1.333748
N8	C12	1.442215
N8	N9	1.335133
N8	C20	1.334918
N9	C23	1.309402
N10	C23	1.346503
N10	C20	1.311168
C11	C12	1.538083
C11	C13	1.527583
C11	C14	1.506561
C11	H24	1.090210
C12	H26	1.090356
C12	H25	1.088789
C13	H28	1.092280
C13	H27	1.087489
C14	C15	1.393362
C14	C16	1.393197
C15	C18	1.386778
C16	C19	1.383615
C16	H29	1.082038
C17	C22	1.528791
C18	C21	1.383164
C18	H30	1.081218
C19	C21	1.384210
C19	H31	1.081091
C20	H32	1.079039
C22	H33	1.090751
C23	H34	1.078957

Solvation input


CPCM Dielectric	-0.02686782Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.44017516	Eh
Nuclear Repulsion	2400.73865629	Eh
Electronic Energy	-4462.17883145	Eh
One Electron Energy	-7613.62667745	Eh
Two Electron Energy	3151.44784601	Eh
Potential Energy	-4117.29043292	Eh
Kinetic Energy	2055.85025776	Eh
Virial Ratio	2.00271903
Dispersion correction	-0.020139830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.44073	11.90080	0.46007
y	-21.10678	19.81008	-1.29669
z	5.35012	-5.75356	-0.40343
μ [Debye]			3.64448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44017516	Eh
Final Single Point Energy	-2061.46031499
CPCM Dielectric	-0.02686782	Eh
Nuclear Repulsion	2400.73865629	Eh
Dispersion correction	-0.020139830	Eh

Report data

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