etaconazole_RR_CONF4_octanol

Title:	etaconazole_RR_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209603
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_RR_CONF4_octanol
Cl	0.527075	-0.010807	2.896007
Cl	3.710433	2.666042	-0.433005
O	-2.099856	-0.537522	-0.732676
O	-2.055997	-0.293532	1.481303
N	0.061050	-2.552942	-0.431505
N	1.371374	-2.547427	-0.176949
N	0.992440	-3.071240	-2.319970
C	-1.274535	-0.661272	0.391811
C	-3.166529	0.368681	-0.437143
C	-2.902731	0.742111	1.023593
C	-0.890536	-2.135946	0.564969
C	-0.033697	0.217488	0.227843
C	-3.185944	1.555196	-1.380508
C	-4.370190	2.469334	-1.098772
C	0.822252	0.536127	1.279536
C	0.324478	0.669379	-1.038817
C	1.967470	1.294547	1.088399
C	1.466912	1.417934	-1.262689
C	-0.150748	-2.856554	-1.715524
C	2.279151	1.728762	-0.187687
C	1.889283	-2.867324	-1.334004
H	-4.106369	-0.186384	-0.530724
H	-2.410996	1.719582	1.109491
H	-3.801222	0.753933	1.638829
H	-1.787657	-2.751315	0.493048
H	-0.443087	-2.306200	1.541598
H	-2.251969	2.116048	-1.284468
H	-3.237711	1.197348	-2.411669
H	-4.381422	3.312208	-1.789939
H	-5.319313	1.941591	-1.209945
H	-4.339565	2.883883	-0.088888
H	-0.302170	0.429880	-1.885715
H	2.608165	1.535486	1.925320
H	1.712326	1.748494	-2.262418
H	-1.134733	-2.916879	-2.153477
H	2.955337	-2.961409	-1.472971

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	1.731833
Cl2	C20	1.728364
O3	C9	1.430502
O3	C8	1.400336
O4	C10	1.413865
O4	C8	1.390291
N5	C11	1.439570
N5	C19	1.336317
N5	N6	1.334833
N6	C21	1.307417
N7	C21	1.348346
N7	C19	1.310849
C8	C11	1.533657
C8	C12	1.529308
C9	C10	1.530617
C9	C13	1.515959
C9	H22	1.095515
C10	H23	1.097557
C10	H24	1.089009
C11	H25	1.090265
C11	H26	1.087659
C12	C15	1.392924
C12	C16	1.391734
C13	C14	1.522321
C13	H27	1.093658
C13	H28	1.092716
C14	H31	1.092087
C14	H30	1.091653
C14	H29	1.090080
C15	C17	1.386816
C16	C18	1.384055
C16	H32	1.080409
C17	C20	1.383504
C17	H33	1.081193
C18	C20	1.382742
C18	H34	1.081183
C19	H35	1.078735
C21	H36	1.079183

Solvation input


CPCM Dielectric	-0.02333723Eh
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	-1777.72581534	Eh
Nuclear Repulsion	2064.67440592	Eh
Electronic Energy	-3842.40022126	Eh
One Electron Energy	-6543.24604596	Eh
Two Electron Energy	2700.84582470	Eh
Potential Energy	-3550.53232959	Eh
Kinetic Energy	1772.80651425	Eh
Virial Ratio	2.00277487
Dispersion correction	-0.021555379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.50970	28.12664	-2.38306
y	2.39756	-1.46613	0.93144
z	-11.28753	11.22799	-0.05954
μ [Debye]			6.50527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72581534	Eh
Final Single Point Energy	-1777.74737072
CPCM Dielectric	-0.02333723	Eh
Nuclear Repulsion	2064.67440592	Eh
Dispersion correction	-0.021555379	Eh

Report data

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