tetraconazole_CONF121_octanol

Title:	tetraconazole_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433284
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_CONF121_octanol
Cl	-2.260512	0.518499	-2.661735
Cl	-2.277267	5.075851	0.126514
F	3.068835	-1.908097	-0.099010
F	3.154951	-0.210845	-1.430883
F	3.230245	-0.260482	2.075676
F	3.272519	1.485741	0.762399
O	1.453126	-0.371505	0.004359
N	-0.745034	-2.925085	0.943915
N	-1.633383	-3.689106	0.307045
N	0.116327	-4.915113	0.973206
C	-0.868792	-0.782690	-0.250215
C	-0.957921	-1.505448	1.097293
C	0.498728	-0.939824	-0.899778
C	-1.242305	0.675967	-0.142336
C	-1.867820	1.350205	-1.191326
C	-0.935656	1.429179	0.988340
C	2.750836	-0.589428	-0.192825
C	-2.192636	2.695785	-1.123441
C	-1.247737	2.774370	1.089162
C	0.294683	-3.666833	1.332349
C	-1.877714	3.397305	0.026689
C	3.576554	0.172440	0.842711
C	-1.077417	-4.872880	0.351262
H	-1.577539	-1.277389	-0.918613
H	-0.218372	-1.151820	1.812910
H	-1.941531	-1.350592	1.539364
H	0.714053	-1.993219	-1.093393
H	0.525296	-0.414214	-1.856077
H	-0.438918	0.967013	1.829811
H	-2.680494	3.184510	-1.955221
H	-0.994212	3.323885	1.984875
H	1.138235	-3.263974	1.870426
H	4.648744	0.035235	0.693833
H	-1.551561	-5.740462	-0.080160

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	1.734372
Cl2	C21	1.728330
F3	C17	1.359710
F4	C17	1.356253
F5	C22	1.351871
F6	C22	1.350425
O7	C17	1.330573
O7	C13	1.432245
N8	C20	1.334947
N8	N9	1.333602
N8	C12	1.443681
N9	C23	1.308577
N10	C20	1.311105
N10	C23	1.346708
C11	C14	1.509579
C11	H24	1.092614
C11	C12	1.531699
C11	C13	1.522082
C12	H26	1.089447
C12	H25	1.088160
C13	H28	1.091549
C13	H27	1.092471
C14	C15	1.395079
C14	C16	1.392763
C15	C18	1.385893
C16	C19	1.384593
C16	H29	1.080935
C17	C22	1.527936
C18	C21	1.383512
C18	H30	1.081071
C19	H31	1.080992
C19	C21	1.383390
C20	H32	1.078611
C22	H33	1.091138
C23	H34	1.078720

Solvation input


CPCM Dielectric	-0.02478419Eh
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	-2061.44287982	Eh
Nuclear Repulsion	2348.60119385	Eh
Electronic Energy	-4410.04407367	Eh
One Electron Energy	-7508.72047324	Eh
Two Electron Energy	3098.67639958	Eh
Potential Energy	-4117.30040415	Eh
Kinetic Energy	2055.85752433	Eh
Virial Ratio	2.00271680
Dispersion correction	-0.018551535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.00905	8.44262	0.43357
y	-14.03934	14.79031	0.75098
z	5.86641	-5.36520	0.50121
μ [Debye]			2.54580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44287982	Eh
Final Single Point Energy	-2061.46143135
CPCM Dielectric	-0.02478419	Eh
Nuclear Repulsion	2348.60119385	Eh
Dispersion correction	-0.018551535	Eh

Report data

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