etaconazole_RS_CONF83_gas

Title:	etaconazole_RS_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437824
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_CONF83_gas
Cl	0.128873	-0.809750	-2.597977
Cl	4.248628	-2.053254	0.540355
O	-2.175495	-0.517332	-0.766235
O	-1.901748	0.357016	1.252783
N	-0.338799	2.511100	0.084777
N	0.910167	2.694122	-0.355122
N	0.616503	3.720840	1.616075
C	-1.308098	0.261309	-0.012572
C	-2.689994	-1.515090	0.095718
C	-2.583217	-0.858887	1.487193
C	-1.255350	1.662471	-0.625282
C	0.084735	-0.355623	0.097197
C	-4.090836	-1.910523	-0.336575
C	-5.068514	-0.753049	-0.479572
C	0.788656	-0.846369	-1.000477
C	0.726768	-0.386497	1.330666
C	2.064769	-1.371735	-0.870340
C	2.001211	-0.902183	1.486481
C	-0.494112	3.124639	1.268265
C	2.661541	-1.399024	0.377355
C	1.444290	3.425073	0.590960
H	-2.044162	-2.401869	0.057354
H	-3.554388	-0.631203	1.931153
H	-2.031580	-1.496614	2.184917
H	-2.256925	2.095003	-0.602208
H	-0.925340	1.611051	-1.660303
H	-4.466117	-2.635797	0.391654
H	-4.023119	-2.450060	-1.284013
H	-5.189359	-0.190860	0.447421
H	-4.749193	-0.055419	-1.251532
H	-6.054336	-1.124043	-0.757982
H	0.221488	0.015676	2.197368
H	2.587591	-1.747151	-1.738217
H	2.474187	-0.910344	2.458068
H	-1.418231	3.109786	1.824207
H	2.467377	3.762476	0.538968

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	1.728774
Cl2	C20	1.724364
O3	C8	1.388044
O3	C9	1.415342
O4	C8	1.400965
O4	C10	1.413424
N5	N6	1.336759
N5	C19	1.342086
N5	C11	1.436809
N6	C21	1.309446
N7	C21	1.350396
N7	C19	1.307629
C8	C11	1.530180
C8	C12	1.527298
C9	H22	1.097701
C9	C10	1.542143
C9	C13	1.518421
C10	H23	1.091840
C10	H24	1.094449
C11	H26	1.087575
C11	H25	1.091224
C12	C16	1.390901
C12	C15	1.393278
C13	H28	1.092394
C13	C14	1.521857
C13	H27	1.094155
C14	H31	1.089492
C14	H30	1.088382
C14	H29	1.090860
C15	C17	1.386149
C16	H32	1.080844
C16	C18	1.383624
C17	C20	1.383338
C17	H33	1.080505
C18	C20	1.383129
C18	H34	1.080627
C19	H35	1.078558
C21	H36	1.078541

Total SCF energy

	Value	Units
Total Energy	-1777.70061207	Eh
Nuclear Repulsion	2058.92228493	Eh
Electronic Energy	-3836.62289700	Eh
One Electron Energy	-6531.37435631	Eh
Two Electron Energy	2694.75145931	Eh
Potential Energy	-3550.51514271	Eh
Kinetic Energy	1772.81453064	Eh
Virial Ratio	2.00275612
Dispersion correction	-0.021237015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.56799	31.05870	-1.50929
y	1.16941	-2.21374	-1.04433
z	7.24108	-6.95667	0.28441
μ [Debye]			4.72081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70061207	Eh
Final Single Point Energy	-1777.72184909
Nuclear Repulsion	2058.92228493	Eh
Dispersion correction	-0.021237015	Eh

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