etaconazole_RR_CONF36_water

Title:	etaconazole_RR_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209543
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_CONF36_water
Cl	0.179147	0.995814	-2.377063
Cl	2.901286	4.397299	0.685395
O	-1.344373	-0.681430	-0.516061
O	-0.542539	-1.228316	1.479441
N	0.069672	-3.139342	-0.507972
N	0.192546	-4.061137	0.452000
N	-1.281433	-4.734417	-1.100529
C	-0.159671	-0.798458	0.208523
C	-2.396492	-0.336077	0.380959
C	-1.779754	-0.596972	1.764918
C	0.730244	-1.864688	-0.430597
C	0.604407	0.525026	0.285921
C	-2.870282	1.092402	0.180570
C	-4.059526	1.416073	1.073452
C	0.790452	1.375176	-0.802588
C	1.185190	0.902448	1.493335
C	1.491527	2.566746	-0.688493
C	1.892794	2.083530	1.635832
C	-0.817890	-3.549712	-1.413725
C	2.032087	2.912057	0.537137
C	-0.628948	-4.993293	0.048902
H	-3.224985	-1.023342	0.186253
H	-1.624386	0.334712	2.321756
H	-2.376767	-1.267745	2.381303
H	1.643805	-1.983171	0.148394
H	1.018086	-1.556471	-1.434414
H	-2.049425	1.786320	0.383854
H	-3.150288	1.231005	-0.865914
H	-4.408682	2.433110	0.899396
H	-4.896330	0.743087	0.879927
H	-3.811665	1.337046	2.133404
H	1.082512	0.260092	2.356432
H	1.613465	3.211461	-1.547510
H	2.324371	2.346663	2.590984
H	-1.078359	-2.974520	-2.286914
H	-0.759942	-5.906588	0.607099

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	1.731064
Cl2	C20	1.727261
O3	C9	1.425085
O3	C8	1.393641
O4	C10	1.418024
O4	C8	1.395205
N5	C11	1.437736
N5	N6	1.336544
N5	C19	1.332876
N6	C21	1.306237
N7	C21	1.346828
N7	C19	1.310149
C8	C12	1.530168
C8	C11	1.528813
C9	C10	1.537457
C9	C13	1.518284
C9	H22	1.093912
C10	H23	1.096468
C10	H24	1.089170
C11	H26	1.088806
C11	H25	1.088054
C12	C15	1.393635
C12	C16	1.391979
C13	C14	1.521940
C13	H27	1.093916
C13	H28	1.092128
C14	H31	1.091411
C14	H30	1.091148
C14	H29	1.089298
C15	C17	1.387214
C16	C18	1.384183
C16	H32	1.080787
C17	C20	1.383334
C17	H33	1.080942
C18	C20	1.383109
C18	H34	1.080654
C19	H35	1.077566
C21	H36	1.078356

Solvation input


CPCM Dielectric	-0.02769990Eh
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	-1777.71818771	Eh
Nuclear Repulsion	2030.39633639	Eh
Electronic Energy	-3808.11452410	Eh
One Electron Energy	-6474.12111978	Eh
Two Electron Energy	2666.00659568	Eh
Potential Energy	-3550.54776570	Eh
Kinetic Energy	1772.82957799	Eh
Virial Ratio	2.00275752
Dispersion correction	-0.020541998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.54487	22.28509	-0.25978
y	-8.34125	10.06590	1.72465
z	10.51219	-9.88603	0.62616
μ [Debye]			4.71021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71818771	Eh
Final Single Point Energy	-1777.73872971
CPCM Dielectric	-0.0276999	Eh
Nuclear Repulsion	2030.39633639	Eh
Dispersion correction	-0.020541998	Eh

Report data

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