etaconazole_RR_CONF3_octanol

Title:	etaconazole_RR_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209612
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_CONF3_octanol
Cl	-0.487625	1.025613	-2.452843
Cl	3.680868	2.741604	0.383941
O	-2.422998	0.015189	-0.418314
O	-1.622158	-1.094592	1.366443
N	0.106863	-2.609835	-0.439012
N	1.278984	-2.379450	-1.035753
N	1.530007	-3.836971	0.644103
C	-1.307056	-0.663558	0.068926
C	-3.231191	0.409282	0.687610
C	-2.957474	-0.717203	1.670354
C	-1.080202	-1.894044	-0.826192
C	-0.062366	0.218194	0.128222
C	-2.879839	1.791770	1.216017
C	-2.964139	2.878951	0.157443
C	0.369174	0.990872	-0.947533
C	0.719968	0.239318	1.278677
C	1.511970	1.772666	-0.876772
C	1.870945	1.002353	1.374762
C	0.272500	-3.475319	0.566133
C	2.254424	1.770161	0.290477
C	2.101140	-3.136645	-0.356902
H	-4.267383	0.400934	0.341445
H	-3.009422	-0.405797	2.714498
H	-3.640322	-1.559715	1.524140
H	-0.973090	-1.610122	-1.870291
H	-1.942833	-2.556621	-0.747033
H	-3.580221	2.012514	2.026533
H	-1.884331	1.786667	1.669738
H	-2.748290	3.857025	0.588511
H	-2.251895	2.713735	-0.651073
H	-3.961408	2.929221	-0.285000
H	0.426242	-0.352934	2.133027
H	1.817292	2.370550	-1.724256
H	2.453706	0.994343	2.285350
H	-0.536062	-3.815493	1.193356
H	3.152375	-3.191508	-0.594024

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	1.732417
Cl2	C20	1.728346
O3	C9	1.425326
O3	C8	1.394068
O4	C10	1.420512
O4	C8	1.403079
N5	C11	1.439232
N5	C19	1.336718
N5	N6	1.335307
N6	C21	1.307717
N7	C21	1.348577
N7	C19	1.310800
C8	C11	1.538439
C8	C12	1.526518
C9	C13	1.521162
C9	C10	1.519762
C9	H22	1.092517
C10	H24	1.094297
C10	H23	1.090829
C11	H26	1.090599
C11	H25	1.087303
C12	C15	1.393021
C12	C16	1.391416
C13	C14	1.519753
C13	H28	1.094041
C13	H27	1.093709
C14	H31	1.092167
C14	H29	1.090431
C14	H30	1.090085
C15	C17	1.386431
C16	C18	1.384270
C16	H32	1.080255
C17	C20	1.383371
C17	H33	1.081164
C18	C20	1.382845
C18	H34	1.081131
C19	H35	1.078378
C21	H36	1.079042

Solvation input


CPCM Dielectric	-0.02377899Eh
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	-1777.72527612	Eh
Nuclear Repulsion	2081.59360818	Eh
Electronic Energy	-3859.31888430	Eh
One Electron Energy	-6577.30883124	Eh
Two Electron Energy	2717.98994694	Eh
Potential Energy	-3550.52532449	Eh
Kinetic Energy	1772.80004837	Eh
Virial Ratio	2.00277822
Dispersion correction	-0.022285871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.10505	21.63620	-2.46885
y	-2.13543	2.50242	0.36699
z	11.13512	-10.06755	1.06757
μ [Debye]			6.90023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72527612	Eh
Final Single Point Energy	-1777.747562
CPCM Dielectric	-0.02377899	Eh
Nuclear Repulsion	2081.59360818	Eh
Dispersion correction	-0.022285871	Eh

Report data

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