etaconazole_RS_CONF21_water

Title:	etaconazole_RS_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437752
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_CONF21_water
Cl	0.242649	0.983075	-1.750103
Cl	4.184334	-2.444415	-0.777798
O	-1.973674	0.273782	-0.035510
O	-1.774104	-1.037460	1.738715
N	-0.268385	2.251568	1.245717
N	1.057686	2.404031	1.188986
N	0.028020	4.022390	0.022192
C	-1.097072	-0.067636	0.984236
C	-2.607252	-0.931847	-0.447862
C	-2.562418	-1.794326	0.827218
C	-0.888287	1.135004	1.906932
C	0.226285	-0.639619	0.466273
C	-4.000184	-0.633182	-0.959338
C	-4.672779	-1.882091	-1.509194
C	0.876168	-0.233773	-0.697964
C	0.856671	-1.617210	1.234461
C	2.090158	-0.786685	-1.085072
C	2.067108	-2.181792	0.874642
C	-0.862977	3.213044	0.538161
C	2.674880	-1.757255	-0.293500
C	1.181287	3.471706	0.445314
H	-2.018350	-1.402962	-1.245192
H	-3.548758	-1.941063	1.271832
H	-2.116947	-2.774008	0.641108
H	-0.270915	0.850640	2.757389
H	-1.858313	1.455892	2.286890
H	-3.937246	0.121819	-1.746193
H	-4.599671	-0.207025	-0.150153
H	-4.784432	-2.656946	-0.748316
H	-5.669545	-1.651417	-1.883147
H	-4.101573	-2.309294	-2.334787
H	0.390696	-1.955841	2.149144
H	2.569846	-0.456222	-1.995534
H	2.520588	-2.939935	1.497352
H	-1.934184	3.295729	0.444877
H	2.150491	3.880507	0.205496

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	1.728890
Cl2	C20	1.727769
O3	C9	1.423024
O3	C8	1.387400
O4	C10	1.423064
O4	C8	1.402915
N5	C19	1.333646
N5	N6	1.336012
N5	C11	1.438123
N6	C21	1.307002
N7	C19	1.309634
N7	C21	1.346221
C8	C11	1.530131
C8	C12	1.531902
C9	C13	1.513627
C9	C10	1.540035
C9	H22	1.097493
C10	H24	1.092180
C10	H23	1.091824
C11	H26	1.090086
C11	H25	1.088709
C12	C16	1.393981
C12	C15	1.393738
C13	H27	1.092304
C13	H28	1.093515
C13	C14	1.521348
C14	H29	1.091697
C14	H31	1.091047
C14	H30	1.089309
C15	C17	1.389005
C16	C18	1.383250
C16	H32	1.080948
C17	H33	1.080855
C17	C20	1.382206
C18	H34	1.080830
C18	C20	1.383537
C19	H35	1.078436
C21	H36	1.078882

Solvation input


CPCM Dielectric	-0.02826954Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.71672243	Eh
Nuclear Repulsion	2069.46140144	Eh
Electronic Energy	-3847.17812387	Eh
One Electron Energy	-6553.06668319	Eh
Two Electron Energy	2705.88855932	Eh
Potential Energy	-3550.53987372	Eh
Kinetic Energy	1772.82315129	Eh
Virial Ratio	2.00276033
Dispersion correction	-0.021020321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.53008	29.60376	-1.92632
y	-5.88482	3.97652	-1.90830
z	4.48906	-3.79997	0.68909
μ [Debye]			7.11121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71672243	Eh
Final Single Point Energy	-1777.73774275
CPCM Dielectric	-0.02826954	Eh
Nuclear Repulsion	2069.46140144	Eh
Dispersion correction	-0.021020321	Eh

Report data

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