etaconazole_RR_CONF60_octanol

Title:	etaconazole_RR_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437906
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_CONF60_octanol
Cl	2.096697	-0.533710	1.689669
Cl	2.983534	4.505318	0.209080
O	-1.579658	-0.183940	-0.904737
O	-0.738087	-1.031443	0.994239
N	-0.388846	-2.777868	-1.149000
N	-1.306722	-2.971326	-2.099090
N	-1.283915	-4.694396	-0.668651
C	-0.387306	-0.496964	-0.245070
C	-2.694215	-0.442273	-0.054667
C	-2.034639	-0.561183	1.309820
C	0.368895	-1.559643	-1.055815
C	0.471239	0.758008	-0.099332
C	-3.725767	0.659901	-0.169053
C	-4.943995	0.374318	0.697582
C	1.590048	0.818898	0.731627
C	0.165680	1.898459	-0.836017
C	2.365251	1.964342	0.833415
C	0.921936	3.055374	-0.753935
C	-0.393633	-3.807457	-0.298267
C	2.020144	3.076661	0.086384
C	-1.814459	-4.131995	-1.773301
H	-3.147129	-1.398155	-0.346855
H	-1.991545	0.407071	1.825490
H	-2.514268	-1.285084	1.967096
H	1.330724	-1.787849	-0.600386
H	0.561581	-1.187094	-2.060765
H	-3.274323	1.613723	0.118624
H	-4.035143	0.754582	-1.212604
H	-4.695411	0.348905	1.760186
H	-5.704152	1.143619	0.562916
H	-5.399607	-0.583831	0.441521
H	-0.688652	1.891854	-1.497214
H	3.225502	1.983988	1.488148
H	0.651636	3.922953	-1.339598
H	0.266533	-3.871197	0.552442
H	-2.594281	-4.595281	-2.357712

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	1.733230
Cl2	C20	1.727494
O3	C9	1.425339
O3	C8	1.398159
O4	C10	1.414844
O4	C8	1.394490
N5	C19	1.335598
N5	C11	1.437681
N5	N6	1.335138
N6	C21	1.308086
N7	C21	1.348341
N7	C19	1.310132
C8	C12	1.527512
C8	C11	1.535719
C9	C13	1.513926
C9	H22	1.097367
C9	C10	1.520199
C10	H24	1.089077
C10	H23	1.097856
C11	H26	1.088965
C11	H25	1.088397
C12	C16	1.391654
C12	C15	1.394967
C13	H27	1.093772
C13	H28	1.092555
C13	C14	1.522069
C14	H30	1.089861
C14	H29	1.091589
C14	H31	1.091421
C15	C17	1.386846
C16	H32	1.080328
C16	C18	1.384598
C17	H33	1.081246
C17	C20	1.383621
C18	C20	1.382986
C18	H34	1.081090
C19	H35	1.078697
C21	H36	1.079024

Solvation input


CPCM Dielectric	-0.02317275Eh
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	-1777.72786737	Eh
Nuclear Repulsion	2015.01517145	Eh
Electronic Energy	-3792.74303882	Eh
One Electron Energy	-6443.51401205	Eh
Two Electron Energy	2650.77097323	Eh
Potential Energy	-3550.53274019	Eh
Kinetic Energy	1772.80487282	Eh
Virial Ratio	2.00277695
Dispersion correction	-0.020026948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.30612	31.92330	-0.38282
y	-7.59583	8.92439	1.32856
z	-3.00286	3.42719	0.42433
μ [Debye]			3.67612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72786737	Eh
Final Single Point Energy	-1777.74789432
CPCM Dielectric	-0.02317275	Eh
Nuclear Repulsion	2015.01517145	Eh
Dispersion correction	-0.020026948	Eh

Report data

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