tetraconazole_CONF302_octanol

Title:	tetraconazole_CONF302_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206140
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_CONF302_octanol
Cl	-0.801218	0.750714	-2.509893
Cl	-4.788129	3.139339	0.123383
F	3.595834	0.999175	-1.152905
F	3.964318	1.308352	0.951553
F	4.491809	-1.594278	-0.948348
F	4.881447	-1.282030	1.178772
O	2.498231	-0.256495	0.330872
N	-1.051385	-2.412303	0.975955
N	-2.174165	-2.334943	1.692291
N	-2.364779	-3.905701	0.109516
C	0.116277	-0.377317	0.203130
C	0.068242	-1.528567	1.210938
C	1.308856	0.534326	0.466802
C	-1.129047	0.476684	0.178985
C	-1.611103	1.037689	-1.003288
C	-1.816821	0.792895	1.347804
C	3.646145	0.353429	0.040714
C	-2.732117	1.852550	-1.037120
C	-2.936192	1.606822	1.350028
C	-1.179860	-3.348942	0.033784
C	-3.388273	2.126272	0.149430
C	4.787387	-0.661061	-0.017236
C	-2.931093	-3.247820	1.139272
H	0.256658	-0.820534	-0.785711
H	0.982562	-2.115296	1.135861
H	0.001215	-1.179056	2.239939
H	1.301675	1.360831	-0.246292
H	1.259811	0.953897	1.474890
H	-1.482297	0.394279	2.295238
H	-3.081817	2.265307	-1.973095
H	-3.445946	1.825236	2.277881
H	-0.394725	-3.594248	-0.664833
H	5.741244	-0.191070	-0.260888
H	-3.929355	-3.450044	1.495562

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	1.734395
Cl2	C21	1.728172
F3	C17	1.358030
F4	C17	1.357475
F5	C22	1.351011
F6	C22	1.350883
O7	C13	1.434743
O7	C17	1.331880
N8	C12	1.445604
N8	C20	1.334723
N8	N9	1.334075
N9	C23	1.308478
N10	C23	1.346817
N10	C20	1.311392
C11	C12	1.530804
C11	C13	1.524093
C11	C14	1.510209
C11	H24	1.092682
C12	H25	1.088976
C12	H26	1.088804
C13	H28	1.093017
C13	H27	1.091634
C14	C15	1.394587
C14	C16	1.392537
C15	C18	1.386296
C16	C19	1.384006
C16	H29	1.080940
C17	C22	1.528065
C18	C21	1.383244
C18	H30	1.081068
C19	C21	1.384067
C19	H31	1.080956
C20	H32	1.079202
C22	H33	1.090918
C23	H34	1.079057

Solvation input


CPCM Dielectric	-0.02675985Eh
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	-2061.44140591	Eh
Nuclear Repulsion	2304.67761842	Eh
Electronic Energy	-4366.11902433	Eh
One Electron Energy	-7421.05215928	Eh
Two Electron Energy	3054.93313496	Eh
Potential Energy	-4117.29491925	Eh
Kinetic Energy	2055.85351334	Eh
Virial Ratio	2.00271804
Dispersion correction	-0.017864321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.67971	12.08706	1.40735
y	-8.93647	9.86988	0.93342
z	9.58273	-8.99122	0.59151
μ [Debye]			4.54818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44140591	Eh
Final Single Point Energy	-2061.45927023
CPCM Dielectric	-0.02675985	Eh
Nuclear Repulsion	2304.67761842	Eh
Dispersion correction	-0.017864321	Eh

Report data

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