etaconazole_RR_CONF35_water

Title:	etaconazole_RR_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437878
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_RR_CONF35_water
Cl	-0.179595	1.136736	-2.542078
Cl	3.844082	2.599821	0.622713
O	-2.280788	0.124059	-0.736782
O	-1.693240	-0.987282	1.131526
N	0.117860	-2.620133	-0.477776
N	-0.076319	-3.531329	0.479820
N	2.112797	-3.322982	0.026565
C	-1.238743	-0.587192	-0.130536
C	-3.245779	0.462299	0.257705
C	-3.077914	-0.689697	1.232680
C	-0.956562	-1.821386	-1.006926
C	0.020117	0.257029	0.044037
C	-2.995835	1.838958	0.854638
C	-4.147240	2.289358	1.741163
C	0.558273	1.036807	-0.978276
C	0.720791	0.217335	1.246712
C	1.727755	1.763551	-0.808301
C	1.892977	0.926757	1.441976
C	1.423589	-2.501447	-0.724751
C	2.384980	1.701034	0.406908
C	1.142472	-3.923808	0.740708
H	-4.226052	0.440780	-0.223948
H	-3.303268	-0.432820	2.267729
H	-3.686903	-1.553365	0.948481
H	-0.691216	-1.522354	-2.019582
H	-1.852148	-2.438196	-1.070532
H	-2.063129	1.841119	1.426375
H	-2.864072	2.551078	0.036810
H	-4.294221	1.622858	2.592599
H	-3.961829	3.286068	2.140556
H	-5.085765	2.326271	1.185240
H	0.347468	-0.381627	2.064149
H	2.116725	2.366268	-1.617073
H	2.409087	0.870606	2.389857
H	1.823239	-1.828312	-1.467427
H	1.341499	-4.686897	1.476609

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	1.732025
Cl2	C20	1.727243
O3	C8	1.399739
O3	C9	1.426400
O4	C8	1.399800
O4	C10	1.419898
N5	N6	1.336029
N5	C19	1.334171
N5	C11	1.439576
N6	C21	1.306734
N7	C19	1.309352
N7	C21	1.346300
C8	C11	1.539779
C8	C12	1.525750
C9	H22	1.092423
C9	C13	1.521181
C9	C10	1.518502
C10	H23	1.089998
C10	H24	1.094330
C11	H25	1.088715
C11	H26	1.089300
C12	C16	1.392461
C12	C15	1.393840
C13	H27	1.093997
C13	H28	1.092391
C13	C14	1.521355
C14	H30	1.089643
C14	H29	1.091224
C14	H31	1.091440
C15	C17	1.387349
C16	C18	1.383990
C16	H32	1.079967
C17	C20	1.382963
C17	H33	1.081054
C18	C20	1.383090
C18	H34	1.080741
C19	H35	1.079073
C21	H36	1.078641

Solvation input


CPCM Dielectric	-0.02782645Eh
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	-1777.71628552	Eh
Nuclear Repulsion	2057.82403946	Eh
Electronic Energy	-3835.54032498	Eh
One Electron Energy	-6529.41388781	Eh
Two Electron Energy	2693.87356283	Eh
Potential Energy	-3550.53947981	Eh
Kinetic Energy	1772.82319429	Eh
Virial Ratio	2.00276006
Dispersion correction	-0.021337313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.56942	25.67989	-1.88953
y	-2.77366	3.75604	0.98238
z	12.05997	-11.96162	0.09835
μ [Debye]			5.41890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71628552	Eh
Final Single Point Energy	-1777.73762283
CPCM Dielectric	-0.02782645	Eh
Nuclear Repulsion	2057.82403946	Eh
Dispersion correction	-0.021337313	Eh

Report data

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