etaconazole_RR_CONF17_octanol

Title:	etaconazole_RR_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209621
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_CONF17_octanol
Cl	-0.489633	0.936330	-2.358057
Cl	3.663404	2.627043	0.517980
O	-2.452043	-0.029044	-0.326798
O	-1.731003	-1.140240	1.456055
N	0.126486	-2.587784	-0.502018
N	0.437978	-3.210025	0.634935
N	2.202962	-3.162980	-0.741965
C	-1.358417	-0.732930	0.175388
C	-3.135938	0.588001	0.762612
C	-2.544580	-0.112433	1.994891
C	-1.157623	-1.974483	-0.704400
C	-0.095040	0.129835	0.228248
C	-2.956478	2.094270	0.784994
C	-3.503593	2.791360	-0.449204
C	0.347011	0.907563	-0.840057
C	0.692441	0.124468	1.375681
C	1.497952	1.676835	-0.761559
C	1.846236	0.881818	1.483421
C	1.189011	-2.558934	-1.309781
C	2.235705	1.660198	0.408798
C	1.689168	-3.541058	0.444312
H	-4.197668	0.350574	0.646463
H	-1.957063	0.578950	2.609777
H	-3.303470	-0.570467	2.628547
H	-1.229532	-1.699095	-1.754183
H	-1.946007	-2.697320	-0.494780
H	-3.470478	2.466828	1.676546
H	-1.898533	2.339369	0.918975
H	-2.979213	2.478436	-1.351865
H	-4.565980	2.582195	-0.589875
H	-3.392272	3.872822	-0.364466
H	0.402741	-0.489670	2.216375
H	1.813246	2.275438	-1.604888
H	2.428071	0.857394	2.394108
H	1.172270	-2.102134	-2.286801
H	2.255230	-4.077206	1.189662

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	1.733530
Cl2	C20	1.727725
O3	C9	1.426629
O3	C8	1.394154
O4	C10	1.417265
O4	C8	1.394572
N5	C11	1.437370
N5	C19	1.335018
N5	N6	1.332994
N6	C21	1.308203
N7	C21	1.346915
N7	C19	1.309726
C8	C11	1.534861
C8	C12	1.530777
C9	C10	1.535846
C9	C13	1.517087
C9	H22	1.094136
C10	H23	1.096025
C10	H24	1.089600
C11	H26	1.089946
C11	H25	1.087683
C12	C15	1.393394
C12	C16	1.391674
C13	C14	1.519379
C13	H27	1.094468
C13	H28	1.094199
C14	H30	1.091881
C14	H31	1.090474
C14	H29	1.089813
C15	C17	1.386581
C16	C18	1.384352
C16	H32	1.080675
C17	C20	1.383579
C17	H33	1.081175
C18	C20	1.382887
C18	H34	1.080962
C19	H35	1.078663
C21	H36	1.078623

Solvation input


CPCM Dielectric	-0.02492418Eh
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	-1777.72523327	Eh
Nuclear Repulsion	2084.16665871	Eh
Electronic Energy	-3861.89189198	Eh
One Electron Energy	-6582.12658767	Eh
Two Electron Energy	2720.23469569	Eh
Potential Energy	-3550.54547756	Eh
Kinetic Energy	1772.82024429	Eh
Virial Ratio	2.00276677
Dispersion correction	-0.022282963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.89247	22.18729	-1.70518
y	0.53267	0.53382	1.06649
z	8.18810	-7.70915	0.47895
μ [Debye]			5.25509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72523327	Eh
Final Single Point Energy	-1777.74751623
CPCM Dielectric	-0.02492418	Eh
Nuclear Repulsion	2084.16665871	Eh
Dispersion correction	-0.022282963	Eh

Report data

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