etaconazole_RS_CONF5_gas

Title:	etaconazole_RS_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209463
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RS_CONF5_gas
Cl	-0.268887	-0.497754	-2.593081
Cl	4.174165	-2.165959	-0.178444
O	-2.286789	-0.285247	-0.455651
O	-1.712190	0.344614	1.593858
N	-0.203309	2.561374	0.446147
N	0.978919	2.748518	-0.148813
N	1.017688	3.559223	1.940828
C	-1.294126	0.372807	0.253784
C	-2.697086	-1.371781	0.353939
C	-2.502833	-0.815381	1.773990
C	-1.252242	1.830853	-0.209893
C	0.070227	-0.298803	0.113557
C	-4.115228	-1.769470	0.008046
C	-4.258814	-2.292599	-1.413752
C	0.596156	-0.706186	-1.110578
C	0.869313	-0.470357	1.239091
C	1.852632	-1.283933	-1.205620
C	2.129301	-1.037584	1.169674
C	-0.159700	3.044978	1.697273
C	2.611180	-1.446982	-0.060491
C	1.677320	3.349874	0.781330
H	-2.026770	-2.227655	0.189668
H	-3.449988	-0.527554	2.239040
H	-2.003550	-1.535897	2.427727
H	-2.216559	2.296177	-0.000190
H	-1.070823	1.882533	-1.281128
H	-4.774442	-0.911524	0.168203
H	-4.430966	-2.539049	0.718536
H	-3.979756	-1.536884	-2.146436
H	-3.624169	-3.164244	-1.579613
H	-5.286950	-2.590556	-1.616435
H	0.500788	-0.141887	2.200514
H	2.234973	-1.594800	-2.167220
H	2.728265	-1.153357	2.061617
H	-0.995902	3.001776	2.377139
H	2.698493	3.655318	0.616632

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	1.729034
Cl2	C20	1.724460
O3	C9	1.415746
O3	C8	1.386259
O4	C10	1.415328
O4	C8	1.404055
N5	C11	1.436771
N5	C19	1.342047
N5	N6	1.336661
N6	C21	1.309412
N7	C21	1.350325
N7	C19	1.307673
C8	C11	1.530571
C8	C12	1.527149
C9	C10	1.537485
C9	C13	1.512919
C9	H22	1.099468
C10	H23	1.093718
C10	H24	1.093526
C11	H25	1.091059
C11	H26	1.087717
C12	C15	1.393222
C12	C16	1.390969
C13	C14	1.521772
C13	H28	1.093955
C13	H27	1.093748
C14	H30	1.090894
C14	H31	1.089460
C14	H29	1.088946
C15	C17	1.386202
C16	C18	1.383523
C16	H32	1.080758
C17	C20	1.383221
C17	H33	1.080508
C18	C20	1.383156
C18	H34	1.080613
C19	H35	1.078572
C21	H36	1.078525

Total SCF energy

	Value	Units
Total Energy	-1777.70201194	Eh
Nuclear Repulsion	2057.72711850	Eh
Electronic Energy	-3835.42913044	Eh
One Electron Energy	-6529.01021511	Eh
Two Electron Energy	2693.58108466	Eh
Potential Energy	-3550.51733656	Eh
Kinetic Energy	1772.81532461	Eh
Virial Ratio	2.00275646
Dispersion correction	-0.021052953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.25789	27.74284	-1.51504
y	-2.63536	1.61311	-1.02225
z	7.82716	-7.47146	0.35571
μ [Debye]			4.73271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70201194	Eh
Final Single Point Energy	-1777.7230649
Nuclear Repulsion	2057.7271185	Eh
Dispersion correction	-0.021052953	Eh

Report data

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