etaconazole_RR_CONF68_water

Title:	etaconazole_RR_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209515
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_CONF68_water
Cl	2.109067	-0.323383	1.798415
Cl	2.866778	4.565172	-0.170868
O	-1.503977	-0.391358	-0.905947
O	-0.688335	-0.988541	1.087534
N	-0.223673	-2.934414	-0.888251
N	-0.028622	-3.857261	0.057236
N	-1.685932	-4.482712	-1.321022
C	-0.313017	-0.581279	-0.191049
C	-2.607032	-0.327161	0.001254
C	-1.917852	-0.342743	1.360507
C	0.488134	-1.684250	-0.886660
C	0.501007	0.712530	-0.160845
C	-3.464350	0.894322	-0.255116
C	-4.677405	0.924600	0.663734
C	1.585303	0.904047	0.694967
C	0.190143	1.751408	-1.032963
C	2.314622	2.083506	0.700841
C	0.903346	2.938254	-1.052302
C	-1.218271	-3.315856	-1.690917
C	1.961423	3.094117	-0.175456
C	-0.920538	-4.761007	-0.249090
H	-3.208056	-1.234284	-0.133471
H	-1.755546	0.673131	1.743457
H	-2.453011	-0.916235	2.114972
H	1.449508	-1.845167	-0.405481
H	0.683999	-1.383272	-1.915278
H	-2.864274	1.797918	-0.114590
H	-3.795727	0.889761	-1.295847
H	-5.294187	0.033451	0.536933
H	-4.393399	0.983964	1.715884
H	-5.302959	1.790339	0.448774
H	-0.633648	1.639781	-1.722658
H	3.146255	2.206563	1.380229
H	0.630329	3.724085	-1.742202
H	-1.550833	-2.735053	-2.535783
H	-1.022096	-5.668067	0.325779

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	1.731621
Cl2	C20	1.727337
O3	C9	1.429638
O3	C8	1.401975
O4	C10	1.415373
O4	C8	1.393377
N5	C11	1.438604
N5	N6	1.335529
N5	C19	1.333790
N6	C21	1.306180
N7	C21	1.346222
N7	C19	1.310375
C8	C11	1.530445
C8	C12	1.528885
C9	C10	1.524067
C9	C13	1.514180
C9	H22	1.096473
C10	H23	1.097722
C10	H24	1.088350
C11	H26	1.089498
C11	H25	1.087045
C12	C15	1.394558
C12	C16	1.391580
C13	C14	1.522072
C13	H27	1.093766
C13	H28	1.092224
C14	H30	1.091423
C14	H29	1.091167
C14	H31	1.089509
C15	C17	1.386746
C16	C18	1.384787
C16	H32	1.080172
C17	C20	1.383467
C17	H33	1.080891
C18	C20	1.382996
C18	H34	1.080755
C19	H35	1.077835
C21	H36	1.078678

Solvation input


CPCM Dielectric	-0.02870507Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.71944224	Eh
Nuclear Repulsion	2017.35581089	Eh
Electronic Energy	-3795.07525313	Eh
One Electron Energy	-6448.20898999	Eh
Two Electron Energy	2653.13373686	Eh
Potential Energy	-3550.54909426	Eh
Kinetic Energy	1772.82965202	Eh
Virial Ratio	2.00275818
Dispersion correction	-0.020075169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.50555	30.62469	-0.88086
y	-5.74153	7.69865	1.95712
z	-3.74804	3.11645	-0.63159
μ [Debye]			5.68656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71944224	Eh
Final Single Point Energy	-1777.73951741
CPCM Dielectric	-0.02870507	Eh
Nuclear Repulsion	2017.35581089	Eh
Dispersion correction	-0.020075169	Eh

Report data

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