etaconazole_RS_CONF50_water

Title:	etaconazole_RS_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209307
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_RS_CONF50_water
Cl	1.693125	-0.526640	2.310452
Cl	3.985140	-3.498629	-1.469793
O	-1.385239	0.390685	-0.865707
O	-1.038790	-0.055897	1.311968
N	-0.793730	2.723942	0.562746
N	-1.135609	2.995401	1.825461
N	-2.483125	4.081080	0.395346
C	-0.404746	0.336840	0.123927
C	-2.543840	-0.309102	-0.417751
C	-2.435002	-0.143744	1.086198
C	0.204342	1.743937	0.232537
C	0.694963	-0.657176	-0.234274
C	-3.788159	0.292691	-1.029409
C	-3.845147	0.167158	-2.543378
C	1.666618	-1.082164	0.670698
C	0.784775	-1.137234	-1.537021
C	2.676463	-1.958092	0.301956
C	1.782929	-2.011420	-1.933176
C	-1.613654	3.363869	-0.272985
C	2.723256	-2.415650	-1.002967
C	-2.145557	3.810851	1.671140
H	-2.464432	-1.368746	-0.694315
H	-2.946791	0.762089	1.432882
H	-2.834354	-0.996448	1.634950
H	0.651777	2.014102	-0.723464
H	0.988155	1.780178	0.984876
H	-3.863338	1.342882	-0.732868
H	-4.647076	-0.217015	-0.585195
H	-4.775546	0.583774	-2.929174
H	-3.024710	0.700209	-3.024065
H	-3.796287	-0.876446	-2.858290
H	0.057295	-0.821844	-2.270988
H	3.415224	-2.273131	1.025450
H	1.822538	-2.364055	-2.954084
H	-1.524539	3.301591	-1.345502
H	-2.657885	4.239971	2.517745

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	1.731503
Cl2	C20	1.727171
O3	C9	1.425736
O3	C8	1.394145
O4	C10	1.417073
O4	C8	1.402746
N5	C11	1.437218
N5	N6	1.336047
N5	C19	1.334252
N6	C21	1.307199
N7	C21	1.347081
N7	C19	1.310358
C8	C11	1.537110
C8	C12	1.525036
C9	C10	1.516922
C9	C13	1.511493
C9	H22	1.098016
C10	H23	1.096655
C10	H24	1.089823
C11	H25	1.089553
C11	H26	1.087056
C12	C15	1.394167
C12	C16	1.391284
C13	C14	1.520233
C13	H27	1.093842
C13	H28	1.093099
C14	H31	1.091177
C14	H30	1.090101
C14	H29	1.089977
C15	C17	1.386725
C16	C18	1.384721
C16	H32	1.080465
C17	C20	1.383609
C17	H33	1.080954
C18	C20	1.383078
C18	H34	1.080821
C19	H35	1.078013
C21	H36	1.078594

Solvation input


CPCM Dielectric	-0.02761921Eh
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	-1777.71928691	Eh
Nuclear Repulsion	2023.68277827	Eh
Electronic Energy	-3801.40206519	Eh
One Electron Energy	-6460.96270915	Eh
Two Electron Energy	2659.56064396	Eh
Potential Energy	-3550.54476591	Eh
Kinetic Energy	1772.82547900	Eh
Virial Ratio	2.00276046
Dispersion correction	-0.020629300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.69667	31.28438	-0.41229
y	10.70819	-11.69290	-0.98471
z	-11.20993	9.62438	-1.58555
μ [Debye]			4.85849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71928691	Eh
Final Single Point Energy	-1777.73991621
CPCM Dielectric	-0.02761921	Eh
Nuclear Repulsion	2023.68277827	Eh
Dispersion correction	-0.020629300	Eh

Report data

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