etaconazole_RS_CONF15_octanol

Title:	etaconazole_RS_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209424
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RS_CONF15_octanol
Cl	0.787541	-1.449657	2.493974
Cl	4.503808	-1.520974	-1.321148
O	-1.907361	0.056708	-0.792891
O	-1.791518	-1.211469	1.055098
N	-0.575575	2.199242	0.600597
N	-1.279088	2.981588	-0.220906
N	0.856678	3.650259	-0.141324
C	-1.153627	-0.186370	0.357694
C	-2.996120	-0.863014	-0.862049
C	-2.548250	-1.945421	0.107112
C	-1.165847	1.062171	1.255917
C	0.271453	-0.564156	-0.046697
C	-4.308587	-0.195946	-0.483085
C	-4.599219	1.059999	-1.289454
C	1.193366	-1.115127	0.842603
C	0.714617	-0.309050	-1.341432
C	2.492680	-1.414722	0.460066
C	2.006075	-0.594849	-1.749861
C	0.696911	2.606513	0.633635
C	2.886554	-1.150714	-0.839558
C	-0.382090	3.835669	-0.639964
H	-3.051507	-1.237204	-1.887942
H	-3.369556	-2.440112	0.625297
H	-1.936308	-2.708781	-0.386108
H	-0.622593	0.877060	2.181148
H	-2.193685	1.309988	1.518151
H	-4.314179	0.037701	0.586331
H	-5.104529	-0.929607	-0.639607
H	-3.852427	1.833689	-1.108808
H	-4.615486	0.853314	-2.361772
H	-5.572883	1.472770	-1.023029
H	0.035359	0.127380	-2.059365
H	3.183767	-1.847307	1.170184
H	2.313765	-0.382525	-2.764228
H	1.453632	2.127487	1.235864
H	-0.631809	4.631528	-1.324560

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	1.733099
Cl2	C20	1.727580
O3	C9	1.426908
O3	C8	1.396799
O4	C10	1.417747
O4	C8	1.394312
N5	C11	1.439026
N5	C19	1.336481
N5	N6	1.334864
N6	C21	1.307543
N7	C21	1.348171
N7	C19	1.309768
C8	C11	1.538118
C8	C12	1.528760
C9	C10	1.520350
C9	C13	1.520251
C9	H22	1.093409
C10	H24	1.095654
C10	H23	1.089852
C11	H26	1.089326
C11	H25	1.088781
C12	C15	1.394398
C12	C16	1.392053
C13	C14	1.520558
C13	H27	1.094656
C13	H28	1.093746
C14	H30	1.092176
C14	H31	1.090589
C14	H29	1.090380
C15	C17	1.387195
C16	C18	1.384326
C16	H32	1.080412
C17	C20	1.383423
C17	H33	1.081202
C18	C20	1.383069
C18	H34	1.081062
C19	H35	1.079246
C21	H36	1.079084

Solvation input


CPCM Dielectric	-0.02244465Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.72459224	Eh
Nuclear Repulsion	2053.06769855	Eh
Electronic Energy	-3830.79229079	Eh
One Electron Energy	-6519.87987421	Eh
Two Electron Energy	2689.08758342	Eh
Potential Energy	-3550.53213228	Eh
Kinetic Energy	1772.80754005	Eh
Virial Ratio	2.00277360
Dispersion correction	-0.021329553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.80225	32.52565	-1.27661
y	7.29218	-8.79635	-1.50417
z	-7.40939	7.43962	0.03024
μ [Debye]			5.01526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72459224	Eh
Final Single Point Energy	-1777.74592179
CPCM Dielectric	-0.02244465	Eh
Nuclear Repulsion	2053.06769855	Eh
Dispersion correction	-0.021329553	Eh

Report data

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