etaconazole_RS_CONF32_octanol

Title:	etaconazole_RS_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209408
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_CONF32_octanol
Cl	-0.014184	0.730172	-1.819235
Cl	4.284551	-2.230632	-0.824893
O	-2.036357	0.029222	0.099998
O	-1.640790	-1.148758	1.933333
N	-0.367674	2.182300	1.147642
N	0.948597	2.370036	1.023101
N	-0.177947	3.923752	-0.130069
C	-1.083961	-0.185482	1.079810
C	-2.595271	-1.242571	-0.201651
C	-2.470714	-1.986075	1.138379
C	-0.909263	1.089134	1.909029
C	0.249101	-0.690185	0.519872
C	-4.008506	-1.073950	-0.712625
C	-4.083397	-0.279881	-2.007703
C	0.788117	-0.332209	-0.714516
C	1.013371	-1.533096	1.324761
C	2.023554	-0.808567	-1.133579
C	2.250423	-2.013992	0.935917
C	-1.026641	3.112618	0.451015
C	2.744666	-1.645016	-0.302665
C	1.014986	3.421394	0.247802
H	-1.987784	-1.740897	-0.968891
H	-3.431566	-2.102445	1.645283
H	-2.025512	-2.975991	1.012442
H	-0.249001	0.898299	2.753787
H	-1.882451	1.388159	2.299581
H	-4.618448	-0.600139	0.062431
H	-4.425589	-2.072699	-0.867546
H	-3.723584	0.740909	-1.877616
H	-3.484814	-0.743608	-2.794048
H	-5.111009	-0.222900	-2.368099
H	0.632792	-1.828450	2.292895
H	2.416163	-0.520859	-2.098907
H	2.812747	-2.665097	1.590661
H	-2.103264	3.161664	0.407086
H	1.959845	3.849020	-0.050512

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	1.729955
Cl2	C20	1.728269
O3	C9	1.421561
O3	C8	1.383180
O4	C10	1.421909
O4	C8	1.402305
N5	C11	1.438068
N5	C19	1.336046
N5	N6	1.335412
N6	C21	1.307995
N7	C21	1.348421
N7	C19	1.309915
C8	C12	1.531440
C8	C11	1.530611
C9	C10	1.537528
C9	C13	1.512204
C9	H22	1.098192
C10	H24	1.092702
C10	H23	1.092580
C11	H26	1.090432
C11	H25	1.089027
C12	C16	1.393719
C12	C15	1.393700
C13	C14	1.520980
C13	H27	1.094184
C13	H28	1.093370
C14	H30	1.091642
C14	H31	1.090467
C14	H29	1.090138
C15	C17	1.388825
C16	C18	1.383025
C16	H32	1.081368
C17	C20	1.382052
C17	H33	1.081099
C18	C20	1.383656
C18	H34	1.081127
C19	H35	1.078634
C21	H36	1.079173

Solvation input


CPCM Dielectric	-0.02415356Eh
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	-1777.72489989	Eh
Nuclear Repulsion	2082.19159964	Eh
Electronic Energy	-3859.91649953	Eh
One Electron Energy	-6578.55018339	Eh
Two Electron Energy	2718.63368386	Eh
Potential Energy	-3550.52938500	Eh
Kinetic Energy	1772.80448510	Eh
Virial Ratio	2.00277550
Dispersion correction	-0.021561937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.43208	27.68823	-1.74386
y	-2.77899	0.95241	-1.82657
z	4.60456	-3.73292	0.87164
μ [Debye]			6.79053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72489989	Eh
Final Single Point Energy	-1777.74646183
CPCM Dielectric	-0.02415356	Eh
Nuclear Repulsion	2082.19159964	Eh
Dispersion correction	-0.021561937	Eh

Report data

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