etaconazole_RR_CONF24_water

Title:	etaconazole_RR_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437886
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_CONF24_water
Cl	-0.454640	0.894313	-2.416933
Cl	3.730348	2.491731	0.462595
O	-2.487226	-0.006139	-0.407937
O	-1.760601	-1.077840	1.430774
N	0.103849	-2.551115	-0.500638
N	0.389314	-3.180934	0.641593
N	2.247771	-2.902977	-0.587503
C	-1.399144	-0.698816	0.129933
C	-3.312338	0.445801	0.663314
C	-3.089503	-0.649389	1.692129
C	-1.179595	-1.949495	-0.744577
C	-0.128102	0.148109	0.196841
C	-2.942431	1.838216	1.148604
C	-2.980404	2.885235	0.047604
C	0.360499	0.874132	-0.887240
C	0.635582	0.160101	1.360957
C	1.539041	1.601393	-0.815271
C	1.818258	0.871887	1.460788
C	1.221925	-2.378206	-1.208577
C	2.258491	1.592817	0.365930
C	1.678451	-3.372393	0.538284
H	-4.339817	0.446818	0.293212
H	-3.153098	-0.295336	2.721543
H	-3.793596	-1.476453	1.563547
H	-1.223624	-1.687851	-1.799414
H	-1.970226	-2.673737	-0.550941
H	-3.657272	2.102565	1.932372
H	-1.958189	1.829153	1.626189
H	-3.964553	2.931551	-0.422733
H	-2.761298	3.875555	0.446688
H	-2.249519	2.678083	-0.734017
H	0.302126	-0.399230	2.221810
H	1.889704	2.158854	-1.672530
H	2.383019	0.857950	2.382232
H	1.237312	-1.893451	-2.172455
H	2.234639	-3.883241	1.308391

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	1.733442
Cl2	C20	1.727354
O3	C9	1.425706
O3	C8	1.397508
O4	C8	1.402319
O4	C10	1.420513
N5	C19	1.334604
N5	N6	1.335236
N5	C11	1.438291
N6	C21	1.307365
N7	C21	1.346058
N7	C19	1.308999
C8	C11	1.541807
C8	C12	1.528825
C9	C13	1.520249
C9	H22	1.092103
C9	C10	1.519064
C10	H23	1.090455
C10	H24	1.093762
C11	H25	1.087694
C11	H26	1.089550
C12	C15	1.393224
C12	C16	1.392309
C13	H28	1.094030
C13	H27	1.093238
C13	C14	1.519833
C14	H30	1.089958
C14	H31	1.089971
C14	H29	1.091747
C15	C17	1.386741
C16	C18	1.383954
C16	H32	1.079404
C17	H33	1.081027
C17	C20	1.383083
C18	H34	1.080837
C18	C20	1.382845
C19	H35	1.079020
C21	H36	1.078599

Solvation input


CPCM Dielectric	-0.02824142Eh
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	-1777.71587034	Eh
Nuclear Repulsion	2095.84403756	Eh
Electronic Energy	-3873.55990790	Eh
One Electron Energy	-6605.75277078	Eh
Two Electron Energy	2732.19286287	Eh
Potential Energy	-3550.54707020	Eh
Kinetic Energy	1772.83119986	Eh
Virial Ratio	2.00275529
Dispersion correction	-0.022853944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.13696	21.97607	-2.16088
y	-0.41755	1.18396	0.76640
z	9.49649	-9.12820	0.36829
μ [Debye]			5.90246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71587034	Eh
Final Single Point Energy	-1777.73872428
CPCM Dielectric	-0.02824142	Eh
Nuclear Repulsion	2095.84403756	Eh
Dispersion correction	-0.022853944	Eh

Report data

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