etaconazole_RR_CONF43_water

Title:	etaconazole_RR_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209537
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_CONF43_water
Cl	1.836006	-0.229477	2.191551
Cl	2.959732	4.502407	0.023994
O	-1.343859	-0.452110	-1.013395
O	-0.837022	-0.935241	1.109614
N	-0.171322	-2.962963	-0.808119
N	-0.628735	-3.306275	-2.015616
N	-1.402078	-4.718673	-0.453182
C	-0.273926	-0.608275	-0.124708
C	-2.564545	-0.321749	-0.281627
C	-2.083547	-0.268461	1.163626
C	0.603717	-1.768637	-0.603043
C	0.549514	0.677933	-0.050684
C	-3.348319	0.898282	-0.718796
C	-4.662644	1.014136	0.040493
C	1.501846	0.919355	0.938865
C	0.383996	1.658917	-1.024014
C	2.244074	2.090593	0.970973
C	1.111791	2.836535	-1.017924
C	-0.650720	-3.804119	0.109139
C	2.037988	3.042322	-0.011721
C	-1.351923	-4.361430	-1.750326
H	-3.160559	-1.225684	-0.453274
H	-1.963212	0.765604	1.511696
H	-2.731919	-0.796275	1.860113
H	1.391386	-1.973464	0.119876
H	1.082879	-1.510505	-1.544912
H	-2.743320	1.795238	-0.557975
H	-3.549274	0.835631	-1.790416
H	-5.289908	0.134122	-0.110531
H	-4.506455	1.128788	1.114766
H	-5.228057	1.882167	-0.296780
H	-0.334950	1.506444	-1.815522
H	2.971587	2.253172	1.753713
H	0.952049	3.576852	-1.788896
H	-0.414268	-3.732801	1.158171
H	-1.861743	-4.903731	-2.530980

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	1.732253
Cl2	C20	1.727060
O3	C9	1.429179
O3	C8	1.399610
O4	C10	1.414686
O4	C8	1.395541
N5	C11	1.438456
N5	N6	1.336091
N5	C19	1.333690
N6	C21	1.306419
N7	C21	1.346373
N7	C19	1.310402
C8	C11	1.531503
C8	C12	1.529008
C9	C10	1.524124
C9	C13	1.514561
C9	H22	1.096264
C10	H23	1.097690
C10	H24	1.088149
C11	H25	1.088572
C11	H26	1.087817
C12	C15	1.394427
C12	C16	1.391796
C13	C14	1.522298
C13	H27	1.093809
C13	H28	1.092098
C14	H30	1.091605
C14	H29	1.091189
C14	H31	1.089460
C15	C17	1.386987
C16	C18	1.384380
C16	H32	1.080100
C17	C20	1.383455
C17	H33	1.080920
C18	C20	1.382980
C18	H34	1.080733
C19	H35	1.077712
C21	H36	1.078623

Solvation input


CPCM Dielectric	-0.02683913Eh
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	-1777.71899300	Eh
Nuclear Repulsion	2016.78631191	Eh
Electronic Energy	-3794.50530491	Eh
One Electron Energy	-6446.92429479	Eh
Two Electron Energy	2652.41898988	Eh
Potential Energy	-3550.54789172	Eh
Kinetic Energy	1772.82889872	Eh
Virial Ratio	2.00275836
Dispersion correction	-0.020120095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.31825	29.87059	-0.44766
y	-6.03657	7.64534	1.60878
z	-6.23813	6.69113	0.45300
μ [Debye]			4.39795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.718993	Eh
Final Single Point Energy	-1777.7391131
CPCM Dielectric	-0.02683913	Eh
Nuclear Repulsion	2016.78631191	Eh
Dispersion correction	-0.020120095	Eh

Report data

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