Etaconazole_0a

Title:	Etaconazole_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285361
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C14H16Cl2N3O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

37
Etaconazole_0a
C	-4.777156	-1.839673	0.587444
C	-4.250983	-1.096697	-0.631898
C	-2.787393	-1.380655	-0.913691
C	-2.191158	-0.547832	-2.045439
O	-1.604753	0.558046	-1.356465
C	-1.136864	0.049526	-0.131441
C	-1.344667	1.160995	0.909973
N	-0.491575	2.309366	0.613495
C	-0.557113	3.108844	-0.426072
N	0.475850	3.946363	-0.322721
C	1.152193	3.601323	0.812323
N	0.572419	2.600184	1.393863
O	-1.975931	-1.005511	0.213805
C	0.330980	-0.374846	-0.228483
C	1.063720	-0.049625	-1.365430
C	2.398174	-0.387826	-1.501876
C	3.025674	-1.067017	-0.471352
Cl	4.684919	-1.501321	-0.612353
C	2.330388	-1.401919	0.678230
C	0.994877	-1.053088	0.795437
Cl	0.203830	-1.486141	2.271765
H	-5.828874	-1.612933	0.756422
H	-4.222653	-1.565962	1.484670
H	-4.686878	-2.919174	0.456654
H	-4.382911	-0.016474	-0.511084
H	-4.820510	-1.383403	-1.520228
H	-2.631144	-2.447862	-1.080577
H	-2.934467	-0.156121	-2.735284
H	-1.424109	-1.094679	-2.598688
H	-1.074476	0.819435	1.903799
H	-2.385985	1.473541	0.888782
H	-1.294202	3.066240	-1.210443
H	2.039656	4.097971	1.167159
H	0.566121	0.469992	-2.173206
H	2.944704	-0.137609	-2.400311
H	2.822428	-1.931134	1.481610
H	0.702634	4.689479	-0.964737

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	1.521731
C1	H24	1.091136
C1	H23	1.089682
C1	H22	1.089071
C2	C3	1.517279
C2	H25	1.094935
C2	H26	1.093477
C3	C4	1.526415
C3	O13	1.438906
C3	H27	1.091419
C4	O5	1.428818
C4	H29	1.092470
C4	H28	1.087121
O5	C6	1.406484
C6	C7	1.537234
C6	C14	1.531037
C6	O13	1.391521
C7	N8	1.460966
C7	H31	1.087418
C7	H30	1.085061
N8	N12	1.351160
N8	C9	1.313073
C9	N10	1.333841
C9	H32	1.077197
N10	C11	1.365583
N10	H37	1.007887
C11	N12	1.294838
C11	H33	1.077106
C14	C20	1.396132
C14	C15	1.391160
C15	C16	1.383389
C15	H34	1.081716
C16	C17	1.384571
C16	H35	1.080967
C17	Cl18	1.720929
C17	C19	1.384601
C19	C20	1.385283
C19	H36	1.080551
C20	Cl21	1.729981

Total SCF energy

	Value	Units
Total Energy	-1778.07490232	Eh
Nuclear Repulsion	2053.30469248	Eh
Electronic Energy	-3831.37959479	Eh
One Electron Energy	-6499.31927731	Eh
Two Electron Energy	2667.93968251	Eh
Potential Energy	-3550.43646777	Eh
Kinetic Energy	1772.36156545	Eh
Virial Ratio	2.00322357
Dispersion correction	-0.021107511	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-32.62763	31.61894	-1.00869
y	5.43330	-0.70863	4.72467
z	-9.22262	7.82725	-1.39537
μ [Debye]			12.78174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1778.07490232	Eh
Final Single Point Energy	-1778.09907924
Nuclear Repulsion	2053.30469248	Eh
Zero point vibrational energy	0.29601095	Eh
Dispersion correction	-0.021107511	Eh


Total enthalpy	-1777.78322976	Eh
Final Gibbs free energy	-1777.84927274	Eh

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