etaconazole_RS_CONF9_octanol

Title:	etaconazole_RS_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437773
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_RS_CONF9_octanol
Cl	0.769286	-1.362914	2.534114
Cl	4.293541	-1.669977	-1.450228
O	-1.993034	0.332906	-0.610256
O	-1.839147	-1.027025	1.176840
N	-0.385146	2.318068	0.728701
N	0.924740	2.497009	0.913871
N	0.133977	3.977894	-0.566680
C	-1.187802	0.000621	0.479002
C	-2.891070	-0.745606	-0.857224
C	-3.076656	-1.304790	0.542235
C	-1.091113	1.243741	1.377318
C	0.189516	-0.464515	0.015954
C	-4.150830	-0.229069	-1.516524
C	-5.157738	-1.345325	-1.755034
C	1.118607	-1.063820	0.863982
C	0.582823	-0.241021	-1.299106
C	2.377544	-1.440686	0.423033
C	1.834056	-0.605228	-1.767669
C	-0.842900	3.204032	-0.160184
C	2.723438	-1.205892	-0.896046
C	1.191181	3.502244	0.121418
H	-2.409995	-1.491267	-1.504930
H	-3.902152	-0.810369	1.068778
H	-3.249379	-2.380927	0.558696
H	-0.571623	1.015852	2.304556
H	-2.097896	1.577914	1.630475
H	-3.891167	0.240270	-2.468270
H	-4.594243	0.547878	-0.887430
H	-5.518142	-1.778142	-0.819924
H	-6.028759	-0.970354	-2.292345
H	-4.729378	-2.153437	-2.350881
H	-0.101848	0.234474	-1.986883
H	3.076580	-1.907171	1.103242
H	2.103697	-0.417761	-2.797672
H	-1.875120	3.250951	-0.468596
H	2.185609	3.912783	0.038290

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	1.732288
Cl2	C20	1.728501
O3	C9	1.425009
O3	C8	1.394738
O4	C10	1.418205
O4	C8	1.402599
N5	C19	1.335885
N5	N6	1.334957
N5	C11	1.439886
N6	C21	1.307467
N7	C19	1.310874
N7	C21	1.348111
C8	C11	1.536772
C8	C12	1.525703
C9	C13	1.512773
C9	H22	1.098620
C9	C10	1.518425
C10	H23	1.096879
C10	H24	1.090034
C11	H26	1.090583
C11	H25	1.087002
C12	C15	1.393387
C12	C16	1.390691
C13	H27	1.092485
C13	H28	1.093627
C13	C14	1.522097
C14	H29	1.091628
C14	H31	1.091591
C14	H30	1.089947
C15	C17	1.386141
C16	H32	1.080697
C16	C18	1.384840
C17	H33	1.081177
C17	C20	1.383741
C18	H34	1.081090
C18	C20	1.382579
C19	H35	1.078331
C21	H36	1.079046

Solvation input


CPCM Dielectric	-0.02398447Eh
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	-1777.72694117	Eh
Nuclear Repulsion	2036.35174719	Eh
Electronic Energy	-3814.07868837	Eh
One Electron Energy	-6486.66324386	Eh
Two Electron Energy	2672.58455549	Eh
Potential Energy	-3550.52831134	Eh
Kinetic Energy	1772.80137016	Eh
Virial Ratio	2.00277841
Dispersion correction	-0.020289637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.32743	33.80667	-2.52075
y	3.22213	-4.20352	-0.98139
z	-9.77957	9.29582	-0.48375
μ [Debye]			6.98479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72694117	Eh
Final Single Point Energy	-1777.74723081
CPCM Dielectric	-0.02398447	Eh
Nuclear Repulsion	2036.35174719	Eh
Dispersion correction	-0.020289637	Eh

Report data

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