etaconazole_RS_CONF143_octanol

Title:	etaconazole_RS_CONF143_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209425
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_CONF143_octanol
Cl	1.292888	-0.824481	2.378517
Cl	4.101965	-3.452972	-1.304273
O	-1.272561	0.445941	-1.105725
O	-1.213989	-0.071068	1.044317
N	-0.847882	2.738930	0.503042
N	-1.407055	2.927697	1.698990
N	-2.311977	4.305848	0.184025
C	-0.416848	0.359818	-0.008310
C	-2.232697	-0.604278	-0.987220
C	-2.121315	-1.006691	0.495170
C	0.163374	1.743108	0.284778
C	0.732614	-0.612757	-0.293929
C	-3.604000	-0.130061	-1.431284
C	-4.147856	1.079496	-0.688038
C	1.524148	-1.184570	0.701050
C	1.043764	-0.929398	-1.613514
C	2.558369	-2.058954	0.399014
C	2.071845	-1.795169	-1.943870
C	-1.399018	3.562819	-0.391678
C	2.818477	-2.360827	-0.925660
C	-2.276726	3.874964	1.461157
H	-1.932534	-1.444382	-1.623289
H	-3.064365	-0.933878	1.038280
H	-1.748630	-2.030467	0.601300
H	0.778972	2.055324	-0.558231
H	0.807010	1.705463	1.161529
H	-4.282279	-0.979589	-1.312454
H	-3.575503	0.078150	-2.504171
H	-4.160589	0.936073	0.393604
H	-3.570270	1.977619	-0.896528
H	-5.175037	1.278553	-0.995553
H	0.466855	-0.487510	-2.414178
H	3.151207	-2.494571	1.191267
H	2.281189	-2.021215	-2.980162
H	-1.102866	3.588553	-1.428548
H	-2.908032	4.276613	2.238780

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	1.731196
Cl2	C20	1.727272
O3	C9	1.427888
O3	C8	1.394267
O4	C10	1.414282
O4	C8	1.388928
N5	C11	1.435945
N5	C19	1.335316
N5	N6	1.333641
N6	C21	1.307749
N7	C21	1.348321
N7	C19	1.310351
C8	C12	1.532561
C8	C11	1.528414
C9	C10	1.540072
C9	C13	1.517414
C9	H22	1.095653
C10	H24	1.094657
C10	H23	1.090694
C11	H25	1.089543
C11	H26	1.088291
C12	C15	1.394087
C12	C16	1.392257
C13	C14	1.520270
C13	H27	1.093563
C13	H28	1.093275
C14	H29	1.091184
C14	H31	1.090546
C14	H30	1.087979
C15	C17	1.387583
C16	C18	1.384068
C16	H32	1.081273
C17	C20	1.383309
C17	H33	1.081149
C18	C20	1.383539
C18	H34	1.081121
C19	H35	1.078642
C21	H36	1.079151

Solvation input


CPCM Dielectric	-0.02605400Eh
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	-1777.72545244	Eh
Nuclear Repulsion	2033.04523729	Eh
Electronic Energy	-3810.77068973	Eh
One Electron Energy	-6479.72659558	Eh
Two Electron Energy	2668.95590585	Eh
Potential Energy	-3550.53526422	Eh
Kinetic Energy	1772.80981178	Eh
Virial Ratio	2.00277280
Dispersion correction	-0.021197956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.84481	30.05161	0.20680
y	11.00681	-12.38352	-1.37671
z	-9.12275	7.52195	-1.60080
μ [Debye]			5.39237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72545244	Eh
Final Single Point Energy	-1777.74665039
CPCM Dielectric	-0.026054	Eh
Nuclear Repulsion	2033.04523729	Eh
Dispersion correction	-0.021197956	Eh

Report data

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