etaconazole_RS_CONF15_water

Title:	etaconazole_RS_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209335
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_CONF15_water
Cl	0.774896	-1.423575	2.495174
Cl	4.529144	-1.439414	-1.279898
O	-1.913323	0.039355	-0.815381
O	-1.797222	-1.228093	1.037670
N	-0.578360	2.188013	0.599491
N	-1.262673	3.011769	-0.199191
N	0.913361	3.562214	-0.184414
C	-1.163303	-0.195010	0.341332
C	-3.016157	-0.867061	-0.867082
C	-2.561626	-1.955826	0.088558
C	-1.190441	1.052994	1.239721
C	0.266939	-0.560129	-0.053553
C	-4.314065	-0.190183	-0.459606
C	-4.616072	1.063229	-1.265149
C	1.189730	-1.091617	0.846365
C	0.718860	-0.300764	-1.344352
C	2.498166	-1.368427	0.478841
C	2.019224	-0.564061	-1.738867
C	0.712882	2.524135	0.588524
C	2.900044	-1.100560	-0.817323
C	-0.329357	3.814398	-0.637820
H	-3.094085	-1.235919	-1.892672
H	-3.379317	-2.453719	0.608095
H	-1.951841	-2.713097	-0.415067
H	-0.669573	0.865659	2.177057
H	-2.221955	1.306968	1.479126
H	-4.293490	0.047539	0.608548
H	-5.116343	-0.920704	-0.595335
H	-3.860824	1.832830	-1.104828
H	-4.657230	0.850310	-2.335224
H	-5.580116	1.483913	-0.978154
H	0.040469	0.120870	-2.071201
H	3.189995	-1.784460	1.197778
H	2.333166	-0.349594	-2.750489
H	1.460767	2.008175	1.170347
H	-0.556275	4.625857	-1.311079

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	1.732297
Cl2	C20	1.727068
O3	C9	1.428463
O3	C8	1.398371
O4	C10	1.419409
O4	C8	1.397856
N5	C11	1.439724
N5	N6	1.335946
N5	C19	1.334318
N6	C21	1.306785
N7	C21	1.346671
N7	C19	1.309669
C8	C11	1.537970
C8	C12	1.528018
C9	C13	1.519462
C9	C10	1.518307
C9	H22	1.092687
C10	H24	1.094959
C10	H23	1.089236
C11	H26	1.088962
C11	H25	1.088576
C12	C15	1.394229
C12	C16	1.392000
C13	C14	1.520246
C13	H27	1.094481
C13	H28	1.093496
C14	H30	1.091828
C14	H31	1.090285
C14	H29	1.090132
C15	C17	1.386976
C16	C18	1.384165
C16	H32	1.079953
C17	C20	1.383221
C17	H33	1.081009
C18	C20	1.383083
C18	H34	1.080710
C19	H35	1.078918
C21	H36	1.078534

Solvation input


CPCM Dielectric	-0.02613553Eh
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	-1777.71585335	Eh
Nuclear Repulsion	2056.42907587	Eh
Electronic Energy	-3834.14492923	Eh
One Electron Energy	-6526.62620160	Eh
Two Electron Energy	2692.48127237	Eh
Potential Energy	-3550.54508484	Eh
Kinetic Energy	1772.82923149	Eh
Virial Ratio	2.00275640
Dispersion correction	-0.021467224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.93608	32.59502	-1.34106
y	7.01460	-8.59667	-1.58207
z	-7.46117	7.49191	0.03074
μ [Debye]			5.27222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71585335	Eh
Final Single Point Energy	-1777.73732058
CPCM Dielectric	-0.02613553	Eh
Nuclear Repulsion	2056.42907587	Eh
Dispersion correction	-0.021467224	Eh

Report data

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