etaconazole_RR_CONF10_octanol

Title:	etaconazole_RR_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209628
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_RR_CONF10_octanol
Cl	0.941334	-1.075426	1.860405
Cl	3.449410	3.183487	-0.086633
O	-2.442403	0.244619	-0.803500
O	-1.764032	-1.052933	0.864434
N	-0.003422	-2.463980	-1.015439
N	1.240241	-2.188154	-1.413792
N	1.213778	-4.036169	-0.151119
C	-1.350445	-0.497426	-0.338630
C	-3.200238	0.689576	0.325195
C	-2.557058	-0.066258	1.495377
C	-1.112326	-1.615014	-1.358091
C	-0.122173	0.407706	-0.194324
C	-3.169468	2.195898	0.491552
C	-3.760004	2.954324	-0.685113
C	0.913330	0.223626	0.718894
C	0.003436	1.471865	-1.085290
C	2.008427	1.077726	0.760374
C	1.086693	2.330427	-1.073832
C	-0.003653	-3.566701	-0.261716
C	2.084683	2.124623	-0.137504
C	1.934921	-3.153331	-0.869955
H	-4.232367	0.361106	0.167403
H	-1.945020	0.598334	2.117730
H	-3.284931	-0.560979	2.137219
H	-0.921502	-1.186564	-2.340755
H	-2.012463	-2.226775	-1.424820
H	-3.735009	2.430371	1.398996
H	-2.143401	2.525517	0.678265
H	-3.756395	4.027908	-0.493945
H	-3.194665	2.786151	-1.602648
H	-4.793902	2.658845	-0.874297
H	-0.772185	1.643017	-1.818676
H	2.793717	0.916775	1.485767
H	1.144265	3.144304	-1.782651
H	-0.899499	-3.983932	0.170069
H	3.002742	-3.228964	-1.004274

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	1.729557
Cl2	C20	1.728080
O3	C9	1.430473
O3	C8	1.399681
O4	C10	1.414393
O4	C8	1.388166
N5	C11	1.437992
N5	C19	1.335699
N5	N6	1.334714
N6	C21	1.307634
N7	C21	1.347656
N7	C19	1.309492
C8	C12	1.532560
C8	C11	1.531341
C9	C10	1.534370
C9	C13	1.515793
C9	H22	1.094569
C10	H23	1.097085
C10	H24	1.089270
C11	H26	1.090390
C11	H25	1.088858
C12	C16	1.393568
C12	C15	1.392882
C13	C14	1.519369
C13	H27	1.094655
C13	H28	1.093766
C14	H31	1.091807
C14	H30	1.090762
C14	H29	1.090477
C15	C17	1.389404
C16	C18	1.382283
C16	H32	1.081081
C17	C20	1.381301
C17	H33	1.081102
C18	C20	1.383853
C18	H34	1.080803
C19	H35	1.078453
C21	H36	1.078890

Solvation input


CPCM Dielectric	-0.02466627Eh
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	-1777.72392275	Eh
Nuclear Repulsion	2081.22317987	Eh
Electronic Energy	-3858.94710262	Eh
One Electron Energy	-6576.59589482	Eh
Two Electron Energy	2717.64879219	Eh
Potential Energy	-3550.54350421	Eh
Kinetic Energy	1772.81958146	Eh
Virial Ratio	2.00276641
Dispersion correction	-0.021952486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.53652	27.07238	-2.46414
y	6.22696	-4.95197	1.27499
z	-5.31137	5.28858	-0.02279
μ [Debye]			7.05233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72392275	Eh
Final Single Point Energy	-1777.74587524
CPCM Dielectric	-0.02466627	Eh
Nuclear Repulsion	2081.22317987	Eh
Dispersion correction	-0.021952486	Eh

Report data

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