etaconazole_RR_CONF59_octanol

Title:	etaconazole_RR_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437908
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RR_CONF59_octanol
Cl	0.625959	0.856454	-2.285487
Cl	2.926013	4.364841	0.997008
O	-1.238945	-0.652584	-0.590658
O	-0.727365	-1.165640	1.506842
N	0.040201	-3.125697	-0.428229
N	-0.354566	-3.454771	-1.659454
N	-1.087335	-4.960296	-0.173506
C	-0.168746	-0.785067	0.286330
C	-2.401303	-0.288655	0.147052
C	-1.978816	-0.509652	1.607467
C	0.761634	-1.907506	-0.176024
C	0.619272	0.518360	0.429691
C	-2.844564	1.131671	-0.152735
C	-4.147947	1.474523	0.553816
C	0.995653	1.307535	-0.656211
C	1.012418	0.947855	1.693775
C	1.704512	2.488143	-0.490960
C	1.718588	2.122584	1.888659
C	-0.408434	-4.027668	0.448631
C	2.053456	2.888674	0.786607
C	-1.023174	-4.559694	-1.459078
H	-3.196065	-0.984897	-0.138639
H	-1.878908	0.438225	2.149541
H	-2.662378	-1.150541	2.162996
H	1.517469	-2.083129	0.589552
H	1.280790	-1.633488	-1.091548
H	-2.061163	1.834547	0.146470
H	-2.972921	1.243719	-1.231751
H	-4.057672	1.413602	1.640385
H	-4.462537	2.490516	0.315538
H	-4.954010	0.802803	0.252917
H	0.759460	0.353341	2.560768
H	1.978643	3.083420	-1.350923
H	1.999093	2.428814	2.886731
H	-0.209288	-3.973040	1.506843
H	-1.479341	-5.103308	-2.271986

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	1.730517
Cl2	C20	1.727626
O3	C9	1.423986
O3	C8	1.389959
O4	C10	1.416536
O4	C8	1.395185
N5	N6	1.334184
N5	C11	1.438076
N5	C19	1.335556
N6	C21	1.306921
N7	C21	1.348070
N7	C19	1.310632
C8	C12	1.529852
C8	C11	1.529460
C9	C13	1.517787
C9	H22	1.094541
C9	C10	1.536277
C10	H24	1.089315
C10	H23	1.096493
C11	H26	1.087563
C11	H25	1.090063
C12	C15	1.394146
C12	C16	1.391739
C13	H27	1.094201
C13	H28	1.092385
C13	C14	1.521699
C14	H30	1.089947
C14	H29	1.092013
C14	H31	1.091552
C15	C17	1.386948
C16	C18	1.384429
C16	H32	1.081255
C17	H33	1.081221
C17	C20	1.383606
C18	H34	1.081022
C18	C20	1.383311
C19	H35	1.078173
C21	H36	1.079085

Solvation input


CPCM Dielectric	-0.02526373Eh
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	-1777.72679827	Eh
Nuclear Repulsion	2030.29505023	Eh
Electronic Energy	-3808.02184850	Eh
One Electron Energy	-6474.11849008	Eh
Two Electron Energy	2666.09664158	Eh
Potential Energy	-3550.54342623	Eh
Kinetic Energy	1772.81662796	Eh
Virial Ratio	2.00276970
Dispersion correction	-0.020444004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.11405	23.99424	-0.11981
y	-7.99560	9.36817	1.37257
z	9.20044	-7.47077	1.72967
μ [Debye]			5.62079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72679827	Eh
Final Single Point Energy	-1777.74724227
CPCM Dielectric	-0.02526373	Eh
Nuclear Repulsion	2030.29505023	Eh
Dispersion correction	-0.020444004	Eh

Report data

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