etaconazole_RR_CONF18_octanol

Title:	etaconazole_RR_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209620
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_CONF18_octanol
Cl	-0.343102	0.801335	-2.546413
Cl	3.698558	2.593480	0.426106
O	-2.407088	-0.041458	-0.596103
O	-1.816843	-1.009603	1.311380
N	0.150260	-2.618752	-0.397297
N	0.370098	-3.170349	0.796227
N	2.240546	-3.191800	-0.434759
C	-1.356125	-0.709936	0.030282
C	-3.155768	0.661535	0.392698
C	-2.628135	0.080864	1.714238
C	-1.111083	-2.017597	-0.734093
C	-0.089120	0.145988	0.098009
C	-2.988618	2.165336	0.274855
C	-3.884661	2.904771	1.257880
C	0.418863	0.850671	-0.991198
C	0.639068	0.200021	1.283031
C	1.578694	1.605572	-0.900256
C	1.798332	0.946488	1.404494
C	1.275083	-2.626753	-1.115795
C	2.254709	1.652038	0.305924
C	1.633432	-3.502169	0.726979
H	-4.208254	0.401555	0.243070
H	-2.044583	0.818693	2.277666
H	-3.416423	-0.298335	2.363563
H	-1.109706	-1.824878	-1.804636
H	-1.918133	-2.718235	-0.521382
H	-1.942855	2.437329	0.446045
H	-3.232030	2.472883	-0.744732
H	-4.937699	2.668226	1.094251
H	-3.649799	2.659901	2.295887
H	-3.770716	3.983461	1.150059
H	0.295731	-0.355665	2.144125
H	1.947526	2.145138	-1.761527
H	2.333239	0.969183	2.343557
H	1.335645	-2.225754	-2.115396
H	2.138008	-3.992922	1.544494

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	1.732547
Cl2	C20	1.727847
O3	C9	1.425640
O3	C8	1.394182
O4	C10	1.417606
O4	C8	1.394013
N5	C11	1.437291
N5	C19	1.334740
N5	N6	1.333074
N6	C21	1.308019
N7	C21	1.347053
N7	C19	1.309659
C8	C11	1.534370
C8	C12	1.530521
C9	C10	1.536894
C9	C13	1.517644
C9	H22	1.094397
C10	H23	1.096529
C10	H24	1.089409
C11	H26	1.089711
C11	H25	1.087752
C12	C15	1.393197
C12	C16	1.391925
C13	C14	1.521839
C13	H27	1.094032
C13	H28	1.092425
C14	H30	1.092053
C14	H29	1.091612
C14	H31	1.090037
C15	C17	1.386850
C16	C18	1.384146
C16	H32	1.080810
C17	C20	1.383483
C17	H33	1.081183
C18	C20	1.383090
C18	H34	1.080962
C19	H35	1.078735
C21	H36	1.078780

Solvation input


CPCM Dielectric	-0.02500981Eh
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	-1777.72530222	Eh
Nuclear Repulsion	2074.54286989	Eh
Electronic Energy	-3852.26817210	Eh
One Electron Energy	-6562.82998905	Eh
Two Electron Energy	2710.56181695	Eh
Potential Energy	-3550.54736923	Eh
Kinetic Energy	1772.82206702	Eh
Virial Ratio	2.00276578
Dispersion correction	-0.021900967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.36853	23.65704	-1.71149
y	1.61593	-0.48611	1.12982
z	11.61294	-11.35278	0.26016
μ [Debye]			5.25445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72530222	Eh
Final Single Point Energy	-1777.74720318
CPCM Dielectric	-0.02500981	Eh
Nuclear Repulsion	2074.54286989	Eh
Dispersion correction	-0.021900967	Eh

Report data

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