etaconazole_RR_CONF55_octanol

Title:	etaconazole_RR_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209589
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_CONF55_octanol
Cl	0.568124	0.735997	-2.356075
Cl	2.970532	4.439879	0.622797
O	-1.338612	-0.557035	-0.525486
O	-0.749799	-0.949857	1.607259
N	-0.047146	-3.032685	-0.356486
N	-0.247992	-3.937742	0.604634
N	-1.265422	-4.566511	-1.288464
C	-0.247976	-0.669450	0.336115
C	-2.566841	-0.763804	0.165566
C	-2.119417	-1.294344	1.526057
C	0.678509	-1.813121	-0.124803
C	0.557031	0.624565	0.381872
C	-3.407241	0.502198	0.210933
C	-2.777809	1.687507	0.925694
C	0.960179	1.304381	-0.766873
C	0.936864	1.164524	1.606825
C	1.700494	2.475451	-0.702054
C	1.674852	2.332156	1.700180
C	-0.664446	-3.417337	-1.477061
C	2.049745	2.980760	0.537423
C	-0.979975	-4.838997	0.000664
H	-3.128500	-1.531000	-0.374525
H	-2.650197	-0.829327	2.358835
H	-2.250301	-2.376231	1.607819
H	1.438165	-1.997495	0.633420
H	1.194809	-1.548036	-1.045408
H	-3.660996	0.785401	-0.814004
H	-4.354369	0.237733	0.690416
H	-2.536223	1.469590	1.967470
H	-1.865287	2.021993	0.432469
H	-3.468545	2.531609	0.930530
H	0.646920	0.667218	2.520945
H	1.996703	2.983497	-1.609285
H	1.948368	2.725712	2.669268
H	-0.639336	-2.842530	-2.389562
H	-1.316220	-5.731327	0.505643

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	1.732723
Cl2	C20	1.727474
O3	C9	1.424378
O3	C8	1.394446
O4	C10	1.414609
O4	C8	1.395085
N5	C11	1.437911
N5	C19	1.335928
N5	N6	1.335372
N6	C21	1.308755
N7	C21	1.348176
N7	C19	1.310474
C8	C11	1.542337
C8	C12	1.524665
C9	C10	1.527284
C9	C13	1.520227
C9	H22	1.093503
C10	H24	1.092838
C10	H23	1.091553
C11	H25	1.089024
C11	H26	1.088278
C12	C15	1.394379
C12	C16	1.391524
C13	C14	1.520535
C13	H28	1.094028
C13	H27	1.093202
C14	H29	1.091398
C14	H31	1.090710
C14	H30	1.089884
C15	C17	1.386965
C16	C18	1.384451
C16	H32	1.080276
C17	C20	1.383335
C17	H33	1.081165
C18	C20	1.383198
C18	H34	1.081124
C19	H35	1.078745
C21	H36	1.079035

Solvation input


CPCM Dielectric	-0.02170054Eh
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	-1777.72379095	Eh
Nuclear Repulsion	2048.42702227	Eh
Electronic Energy	-3826.15081322	Eh
One Electron Energy	-6510.31469203	Eh
Two Electron Energy	2684.16387880	Eh
Potential Energy	-3550.52487805	Eh
Kinetic Energy	1772.80108711	Eh
Virial Ratio	2.00277679
Dispersion correction	-0.021901472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.31177	21.89985	-0.41192
y	-10.17129	11.10437	0.93309
z	9.87466	-9.30231	0.57235
μ [Debye]			2.97283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72379095	Eh
Final Single Point Energy	-1777.74569242
CPCM Dielectric	-0.02170054	Eh
Nuclear Repulsion	2048.42702227	Eh
Dispersion correction	-0.021901472	Eh

Report data

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