Etaconazole_0c

Title:	Etaconazole_0c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285359
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C14H16Cl2N3O2
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

37
Etaconazole_0c
C	-1.809230	3.591227	-1.014101
C	-1.986609	2.967239	0.363107
C	-0.943262	1.919033	0.669563
C	-1.074156	1.229826	2.037870
O	-0.942158	-0.172608	1.748461
C	-0.501352	-0.269943	0.397946
C	-1.077040	-1.559147	-0.187283
N	-2.532930	-1.527077	-0.201171
C	-3.416288	-1.651090	-1.183036
N	-4.660537	-1.539967	-0.732179
C	-4.528895	-1.331544	0.567121
N	-3.246689	-1.330558	0.918497
O	-1.081908	0.817609	-0.235902
C	1.022629	-0.295058	0.314628
C	1.771326	-0.485927	1.471344
C	3.153412	-0.509672	1.449957
C	3.810756	-0.344690	0.242177
Cl	5.528158	-0.364419	0.187885
C	3.096647	-0.168578	-0.931947
C	1.713484	-0.149169	-0.890354
Cl	0.891656	0.048042	-2.405351
H	-2.576887	4.340401	-1.200940
H	-1.873718	2.837526	-1.798555
H	-0.838313	4.081095	-1.099965
H	-2.976133	2.508913	0.454721
H	-1.923534	3.736561	1.137116
H	0.061786	2.336760	0.552717
H	-2.053233	1.392296	2.490661
H	-0.298742	1.537175	2.738395
H	-0.742448	-2.412452	0.401042
H	-0.752845	-1.679785	-1.217473
H	-3.123492	-1.825990	-2.206592
H	-5.330132	-1.182144	1.273851
H	1.255086	-0.618381	2.411869
H	3.717559	-0.654139	2.360369
H	3.611760	-0.049540	-1.874310
H	-2.739584	-1.062394	1.759736

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.522342
C1	H24	1.090882
C1	H23	1.089767
C1	H22	1.088792
C2	C3	1.510372
C2	H25	1.094355
C2	H26	1.093126
C3	C4	1.537662
C3	O13	1.432559
C3	H27	1.094655
C4	O5	1.438055
C4	H28	1.090875
C4	H29	1.089250
O5	C6	1.423964
C6	C7	1.528384
C6	C14	1.526463
C6	O13	1.386210
C7	N8	1.456309
C7	H30	1.089132
C7	H31	1.086714
N8	N12	1.342285
N8	C9	1.326559
C9	N10	1.328072
C9	H32	1.078882
N10	C11	1.322479
C11	N12	1.329480
C11	H33	1.078781
N12	H37	1.018209
C14	C20	1.396619
C14	C15	1.391032
C15	C16	1.382455
C15	H34	1.081034
C16	C17	1.384938
C16	H35	1.080732
C17	Cl18	1.718373
C17	C19	1.385473
C19	C20	1.383924
C19	H36	1.080537
C20	Cl21	1.734794

Total SCF energy

	Value	Units
Total Energy	-1778.06896667	Eh
Nuclear Repulsion	2037.29027026	Eh
Electronic Energy	-3815.35923693	Eh
One Electron Energy	-6466.05822838	Eh
Two Electron Energy	2650.69899145	Eh
Potential Energy	-3550.42217684	Eh
Kinetic Energy	1772.35321018	Eh
Virial Ratio	2.00322495
Dispersion correction	-0.020794016	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-25.12758	21.68956	-3.43802
y	13.39161	-14.33235	-0.94073
z	9.12492	-7.68316	1.44175
μ [Debye]			9.77307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1778.06896667	Eh
Nuclear Repulsion	2037.29027026	Eh
Zero point vibrational energy	0.2959467	Eh
Dispersion correction	-0.020794016	Eh

Report data

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