tetraconazole_CONF490_octanol

Title:	tetraconazole_CONF490_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433210
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF490_octanol
Cl	-1.930043	-0.118978	-2.424037
Cl	-4.705146	3.340351	0.548329
F	4.118217	1.238235	0.522319
F	3.504091	-0.501487	1.643044
F	5.885173	-0.814370	0.386766
F	4.963198	-0.380511	-1.545384
O	2.545528	-0.095692	-0.331602
N	-0.962508	-2.227355	0.611126
N	-2.194573	-1.949916	1.039808
N	-2.188177	-3.847038	-0.149275
C	0.165491	-0.155325	-0.114544
C	0.147947	-1.340327	0.857717
C	1.416904	0.693018	0.080224
C	-1.064332	0.706718	0.024370
C	-2.048202	0.795921	-0.956375
C	-1.263584	1.452025	1.184596
C	3.673060	-0.032460	0.377566
C	-3.168932	1.599712	-0.808292
C	-2.369586	2.262206	1.365152
C	-0.973327	-3.358032	-0.099325
C	-3.315609	2.330760	0.356223
C	4.733598	-0.888080	-0.314809
C	-2.894608	-2.946644	0.562079
H	0.209216	-0.559342	-1.127690
H	1.057312	-1.928784	0.746399
H	0.097733	-1.005709	1.894117
H	1.371424	1.580709	-0.551758
H	1.518190	1.022036	1.116624
H	-0.538832	1.397989	1.987502
H	-3.914052	1.649323	-1.589963
H	-2.489364	2.826605	2.279350
H	-0.085373	-3.779838	-0.544521
H	4.424653	-1.930587	-0.401602
H	-3.955968	-3.031363	0.737409

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	1.733503
Cl2	C21	1.728292
F3	C17	1.354173
F4	C17	1.360137
F5	C22	1.350469
F6	C22	1.350799
O7	C13	1.437170
O7	C17	1.333509
N8	N9	1.333688
N8	C20	1.335398
N8	C12	1.442476
N9	C23	1.308335
N10	C23	1.347508
N10	C20	1.310528
C11	C13	1.524354
C11	H24	1.091607
C11	C12	1.532915
C11	C14	1.508270
C12	H25	1.088861
C12	H26	1.090236
C13	H28	1.092079
C13	H27	1.090626
C14	C15	1.392055
C14	C16	1.393308
C15	C18	1.387099
C16	C19	1.382836
C16	H29	1.082979
C17	C22	1.528466
C18	C21	1.382766
C18	H30	1.081053
C19	H31	1.081042
C19	C21	1.384773
C20	H32	1.079158
C22	H33	1.090780
C23	H34	1.079075

Solvation input


CPCM Dielectric	-0.03016739Eh
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	-2061.44158016	Eh
Nuclear Repulsion	2304.67431395	Eh
Electronic Energy	-4366.11589411	Eh
One Electron Energy	-7420.78395331	Eh
Two Electron Energy	3054.66805919	Eh
Potential Energy	-4117.29692205	Eh
Kinetic Energy	2055.85534189	Eh
Virial Ratio	2.00271723
Dispersion correction	-0.018579088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.31531	11.17691	0.86160
y	-7.48457	7.68518	0.20060
z	5.81958	-5.27579	0.54379
μ [Debye]			2.63944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44158016	Eh
Final Single Point Energy	-2061.46015925
CPCM Dielectric	-0.03016739	Eh
Nuclear Repulsion	2304.67431395	Eh
Dispersion correction	-0.018579088	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License