tetraconazole_CONF268_octanol

Title:	tetraconazole_CONF268_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433248
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_CONF268_octanol
Cl	-1.186204	0.227327	-2.384513
Cl	-3.014145	3.351772	1.540664
F	3.657467	0.324073	1.198801
F	4.311714	-0.879701	-0.467160
F	5.052561	1.714560	-0.659078
F	2.971357	2.361602	-0.523917
O	2.173358	-0.238620	-0.373674
N	-1.856071	-2.843274	0.179212
N	-2.759039	-2.469295	1.086754
N	-3.769540	-3.087760	-0.811690
C	0.173117	-1.479794	-0.153620
C	-0.440299	-2.751731	0.444356
C	1.630549	-1.396413	0.267904
C	-0.604276	-0.247729	0.236383
C	-1.257790	0.564458	-0.684294
C	-0.721999	0.102424	1.579195
C	3.437768	0.100859	-0.120544
C	-1.999246	1.672769	-0.298437
C	-1.448798	1.200668	1.998457
C	-2.470979	-3.203626	-0.949915
C	-2.087621	1.978342	1.046497
C	3.777391	1.355175	-0.924783
C	-3.890303	-2.633619	0.450949
H	0.158482	-1.593381	-1.238560
H	0.051098	-3.629438	0.024826
H	-0.312523	-2.793711	1.525162
H	1.723794	-1.318840	1.353789
H	2.159339	-2.296242	-0.055695
H	-0.236077	-0.503654	2.333999
H	-2.498280	2.282646	-1.038630
H	-1.519599	1.439604	3.050403
H	-1.942140	-3.545309	-1.826111
H	3.659759	1.196096	-1.997257
H	-4.840427	-2.423663	0.917328

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	1.734799
Cl2	C21	1.728860
F3	C17	1.356010
F4	C17	1.358463
F5	C22	1.351227
F6	C22	1.350289
O7	C17	1.333437
O7	C13	1.430646
N8	C12	1.443292
N8	C20	1.335250
N8	N9	1.333733
N9	C23	1.308055
N10	C20	1.311027
N10	C23	1.347251
C11	C12	1.533518
C11	H24	1.090968
C11	C13	1.519455
C11	C14	1.508120
C12	H25	1.089883
C12	H26	1.089142
C13	H27	1.092638
C13	H28	1.092716
C14	C16	1.392699
C14	C15	1.390818
C15	C18	1.388163
C16	C19	1.382084
C16	H29	1.083134
C17	C22	1.528219
C18	C21	1.382039
C18	H30	1.081143
C19	C21	1.385316
C19	H31	1.081061
C20	H32	1.078952
C22	H33	1.090570
C23	H34	1.079040

Solvation input


CPCM Dielectric	-0.03233255Eh
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	-2061.44157851	Eh
Nuclear Repulsion	2356.81460780	Eh
Electronic Energy	-4418.25618631	Eh
One Electron Energy	-7525.73911765	Eh
Two Electron Energy	3107.48293134	Eh
Potential Energy	-4117.30767986	Eh
Kinetic Energy	2055.86610135	Eh
Virial Ratio	2.00271198
Dispersion correction	-0.018888411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.54449	13.74636	1.20187
y	-20.50851	18.88062	-1.62789
z	4.41168	-4.56924	-0.15756
μ [Debye]			5.15888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44157851	Eh
Final Single Point Energy	-2061.46046692
CPCM Dielectric	-0.03233255	Eh
Nuclear Repulsion	2356.8146078	Eh
Dispersion correction	-0.018888411	Eh

Report data

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