Etaconazole_0b

Title:	Etaconazole_0b
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285360
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_0b
C	-4.836934	-1.457398	0.977998
C	-4.314675	-1.088955	-0.402940
C	-2.880062	-1.525842	-0.635158
C	-2.280744	-1.040466	-1.950362
O	-1.656673	0.190836	-1.580763
C	-1.190701	0.025070	-0.273636
C	-1.452353	1.360352	0.456497
N	-0.422681	2.357246	0.191068
C	-0.248779	3.190033	-0.828608
N	0.899470	3.849569	-0.729029
C	1.451854	3.395913	0.383343
N	0.669456	2.490318	0.962854
O	-1.999066	-0.933177	0.339734
C	0.283896	-0.401976	-0.264452
C	0.973065	-0.492091	-1.469551
C	2.290613	-0.909965	-1.534367
C	2.951722	-1.246551	-0.365477
Cl	4.585105	-1.776814	-0.417007
C	2.307369	-1.147271	0.857971
C	0.991573	-0.721146	0.894224
Cl	0.283113	-0.535701	2.477162
H	-5.868307	-1.130669	1.102327
H	-4.238729	-0.995173	1.763121
H	-4.810103	-2.537236	1.132045
H	-4.387141	-0.008833	-0.567043
H	-4.930433	-1.560230	-1.173661
H	-2.786394	-2.607208	-0.526137
H	-3.022056	-0.820567	-2.714200
H	-1.538192	-1.737868	-2.345608
H	-1.505679	1.201454	1.528619
H	-2.400052	1.761676	0.107238
H	-0.976579	3.286930	-1.619322
H	2.400819	3.699821	0.796909
H	0.456534	-0.229313	-2.381985
H	2.800217	-0.978857	-2.485143
H	2.825172	-1.397924	1.772887
H	0.800664	1.903361	1.780493

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	1.521675
C1	H24	1.091101
C1	H23	1.089917
C1	H22	1.089009
C2	C3	1.517534
C2	H25	1.094918
C2	H26	1.093284
C3	C4	1.524642
C3	O13	1.441465
C3	H27	1.090877
C4	O5	1.429046
C4	H29	1.092690
C4	H28	1.086898
O5	C6	1.397565
C6	C7	1.544194
C6	C14	1.535216
C6	O13	1.395677
C7	N8	1.457558
C7	H31	1.086819
C7	H30	1.085144
N8	N12	1.343922
N8	C9	1.327974
C9	N10	1.327923
C9	H32	1.079032
N10	C11	1.322234
C11	N12	1.329692
C11	H33	1.078857
N12	H37	1.015021
C14	C20	1.394707
C14	C15	1.391164
C15	C16	1.383746
C15	H34	1.080922
C16	C17	1.384435
C16	H35	1.080934
C17	Cl18	1.718073
C17	C19	1.386316
C19	C20	1.383552
C19	H36	1.080749
C20	Cl21	1.744132

Total SCF energy

	Value	Units
Total Energy	-1778.06186527	Eh
Nuclear Repulsion	2064.60821025	Eh
Electronic Energy	-3842.67007553	Eh
One Electron Energy	-6520.27335463	Eh
Two Electron Energy	2677.60327910	Eh
Potential Energy	-3550.41163749	Eh
Kinetic Energy	1772.34977222	Eh
Virial Ratio	2.00322289
Dispersion correction	-0.021647163	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-33.25614	32.35184	-0.90430
y	1.08386	1.15877	2.24263
z	-6.57588	6.66572	0.08984
μ [Debye]			6.15053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1778.06186527	Eh
Nuclear Repulsion	2064.60821025	Eh
Zero point vibrational energy	0.2957062	Eh
Dispersion correction	-0.021647163	Eh

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