etaconazole_RS_CONF51_octanol

Title:	etaconazole_RS_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209393
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_CONF51_octanol
Cl	0.718449	-1.187915	2.556915
Cl	4.477418	-1.284427	-1.215763
O	-2.038309	-0.103031	-0.849215
O	-1.871917	-1.224047	1.084563
N	-0.527924	2.115943	0.565548
N	-0.828192	2.708524	-0.590641
N	1.158923	3.418240	0.160850
C	-1.277343	-0.222641	0.318158
C	-3.029419	-1.129704	-0.889797
C	-2.531529	-2.090655	0.178800
C	-1.353587	1.083005	1.129874
C	0.169714	-0.552485	-0.050565
C	-4.412747	-0.564879	-0.611427
C	-4.812739	0.544112	-1.571428
C	1.117814	-0.964270	0.884757
C	0.607391	-0.372185	-1.359312
C	2.439787	-1.196763	0.536115
C	1.920739	-0.595554	-1.735750
C	0.662948	2.541272	0.997552
C	2.829183	-1.007248	-0.777825
C	0.207542	3.482340	-0.791526
H	-3.005765	-1.585053	-1.883982
H	-3.329087	-2.609251	0.710499
H	-1.843015	-2.837978	-0.231377
H	-1.016555	0.912639	2.150359
H	-2.387840	1.424241	1.171629
H	-4.464288	-0.204947	0.421264
H	-5.126498	-1.390261	-0.685155
H	-4.139271	1.399104	-1.502548
H	-4.806635	0.197036	-2.607017
H	-5.819815	0.901256	-1.353452
H	-0.095108	-0.043556	-2.111137
H	3.152931	-1.515754	1.283546
H	2.224532	-0.445128	-2.762366
H	1.113578	2.196823	1.915701
H	0.281397	4.120590	-1.658418

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	1.733673
Cl2	C20	1.727801
O3	C9	1.427587
O3	C8	1.398619
O4	C10	1.416511
O4	C8	1.394170
N5	C11	1.437757
N5	C19	1.336304
N5	N6	1.333449
N6	C21	1.308392
N7	C21	1.347685
N7	C19	1.309631
C8	C11	1.539288
C8	C12	1.529290
C9	C10	1.520928
C9	C13	1.519906
C9	H22	1.093758
C10	H24	1.095805
C10	H23	1.089837
C11	H26	1.089892
C11	H25	1.088120
C12	C15	1.394019
C12	C16	1.391721
C13	C14	1.520348
C13	H27	1.094833
C13	H28	1.093678
C14	H30	1.092220
C14	H29	1.090557
C14	H31	1.090535
C15	C17	1.386801
C16	C18	1.384371
C16	H32	1.080159
C17	C20	1.383468
C17	H33	1.081195
C18	C20	1.382889
C18	H34	1.081138
C19	H35	1.079217
C21	H36	1.079036

Solvation input


CPCM Dielectric	-0.02326158Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.72441910	Eh
Nuclear Repulsion	2062.77259674	Eh
Electronic Energy	-3840.49701585	Eh
One Electron Energy	-6539.48655347	Eh
Two Electron Energy	2698.98953762	Eh
Potential Energy	-3550.53331140	Eh
Kinetic Energy	1772.80889230	Eh
Virial Ratio	2.00277273
Dispersion correction	-0.021449808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.47697	32.87803	-1.59894
y	4.02214	-5.48440	-1.46226
z	-8.53388	8.63768	0.10380
μ [Debye]			5.51377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7244191	Eh
Final Single Point Energy	-1777.74586891
CPCM Dielectric	-0.02326158	Eh
Nuclear Repulsion	2062.77259674	Eh
Dispersion correction	-0.021449808	Eh

Report data

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