etaconazole_RS_CONF5_water

Title:	etaconazole_RS_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209308
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_CONF5_water
Cl	-0.237832	-0.429014	-2.569086
Cl	4.221562	-1.973811	-0.098718
O	-2.309533	-0.280149	-0.462991
O	-1.770009	0.334293	1.602780
N	-0.183858	2.546979	0.402791
N	0.972377	2.681155	-0.254058
N	1.188569	3.382968	1.866118
C	-1.334505	0.384736	0.269550
C	-2.716239	-1.387799	0.334254
C	-2.537469	-0.853462	1.761304
C	-1.301348	1.849705	-0.179683
C	0.044624	-0.263853	0.145614
C	-4.131753	-1.793354	-0.008115
C	-4.291865	-2.302506	-1.431720
C	0.608168	-0.634081	-1.073107
C	0.827179	-0.429848	1.284280
C	1.885613	-1.166405	-1.157378
C	2.108847	-0.950245	1.230424
C	-0.033129	2.954122	1.665053
C	2.625521	-1.318363	0.001812
C	1.756126	3.187651	0.660136
H	-2.038588	-2.232795	0.156872
H	-3.489918	-0.590135	2.227010
H	-2.025024	-1.571714	2.404503
H	-2.229490	2.339558	0.113932
H	-1.211416	1.918957	-1.260916
H	-4.801652	-0.948540	0.175358
H	-4.423121	-2.576597	0.696423
H	-4.047533	-1.536169	-2.167538
H	-3.646351	-3.161952	-1.620504
H	-5.319546	-2.616869	-1.614389
H	0.432800	-0.142141	2.248296
H	2.296397	-1.450525	-2.116012
H	2.688445	-1.062558	2.135724
H	-0.831759	2.940562	2.389153
H	2.784033	3.434808	0.446110

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	1.730815
Cl2	C20	1.728313
O3	C9	1.424043
O3	C8	1.389017
O4	C10	1.422985
O4	C8	1.403464
N5	C11	1.440226
N5	N6	1.336538
N5	C19	1.334837
N6	C21	1.306350
N7	C21	1.347094
N7	C19	1.310298
C8	C11	1.532659
C8	C12	1.529060
C9	C10	1.534258
C9	C13	1.511744
C9	H22	1.097585
C10	H23	1.092420
C10	H24	1.091875
C11	H25	1.089777
C11	H26	1.087175
C12	C15	1.392814
C12	C16	1.391584
C13	C14	1.520369
C13	H27	1.093681
C13	H28	1.093041
C14	H30	1.091318
C14	H29	1.090137
C14	H31	1.090101
C15	C17	1.386483
C16	C18	1.384336
C16	H32	1.080573
C17	C20	1.383574
C17	H33	1.080947
C18	C20	1.382733
C18	H34	1.080794
C19	H35	1.078107
C21	H36	1.078650

Solvation input


CPCM Dielectric	-0.02635965Eh
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	-1777.71783305	Eh
Nuclear Repulsion	2066.32634534	Eh
Electronic Energy	-3844.04417838	Eh
One Electron Energy	-6546.65527807	Eh
Two Electron Energy	2702.61109969	Eh
Potential Energy	-3550.54164652	Eh
Kinetic Energy	1772.82381347	Eh
Virial Ratio	2.00276058
Dispersion correction	-0.021381490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.64755	27.55711	-2.09044
y	-3.40412	2.10062	-1.30350
z	7.62521	-6.84672	0.77849
μ [Debye]			6.56704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71783305	Eh
Final Single Point Energy	-1777.73921453
CPCM Dielectric	-0.02635965	Eh
Nuclear Repulsion	2066.32634534	Eh
Dispersion correction	-0.021381490	Eh

Report data

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