etaconazole_RS_CONF103_water

Title:	etaconazole_RS_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437767
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RS_CONF103_water
Cl	0.529363	-1.006865	2.553258
Cl	4.373391	-1.407218	-1.110246
O	-2.093980	0.094118	-0.952196
O	-2.014336	-1.033421	0.962438
N	-0.464334	2.225795	0.599943
N	-0.517237	2.804004	-0.602378
N	1.444515	3.245416	0.396675
C	-1.363903	-0.037391	0.232303
C	-2.728622	-1.154575	-1.244462
C	-2.430545	-1.991607	0.005623
C	-1.449210	1.271212	1.031871
C	0.086799	-0.415918	-0.080162
C	-4.201988	-0.932403	-1.536162
C	-4.991154	-0.280429	-0.411875
C	0.987261	-0.855339	0.888731
C	0.570744	-0.276340	-1.377153
C	2.303731	-1.163781	0.582944
C	1.879184	-0.577992	-1.713811
C	0.714194	2.483042	1.170030
C	2.734927	-1.023653	-0.723951
C	0.642072	3.403828	-0.672398
H	-2.256270	-1.604879	-2.122800
H	-3.298658	-2.522377	0.395423
H	-1.639710	-2.724284	-0.184105
H	-1.277225	1.077274	2.088269
H	-2.447312	1.696628	0.931996
H	-4.631275	-1.908132	-1.778628
H	-4.292538	-0.333197	-2.445769
H	-4.622415	0.719801	-0.184608
H	-6.038814	-0.181835	-0.696752
H	-4.966222	-0.864024	0.509523
H	-0.089331	0.078255	-2.154852
H	2.983675	-1.503927	1.351580
H	2.217965	-0.462503	-2.733613
H	0.983406	2.117361	2.148555
H	0.921458	3.989738	-1.533715

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	1.732998
Cl2	C20	1.726531
O3	C8	1.397621
O3	C9	1.430882
O4	C10	1.416632
O4	C8	1.395792
N5	N6	1.335178
N5	C19	1.334205
N5	C11	1.437975
N6	C21	1.307168
N7	C19	1.308687
N7	C21	1.346078
C8	C11	1.535913
C8	C12	1.531487
C9	H22	1.094243
C9	C13	1.518307
C9	C10	1.533683
C10	H24	1.094638
C10	H23	1.089624
C11	H25	1.087735
C11	H26	1.089569
C12	C16	1.391356
C12	C15	1.393799
C13	H28	1.092992
C13	H27	1.093217
C13	C14	1.520485
C14	H29	1.089990
C14	H30	1.090168
C14	H31	1.090953
C15	C17	1.386267
C16	H32	1.079932
C16	C18	1.384322
C17	H33	1.081122
C17	C20	1.383308
C18	C20	1.382293
C18	H34	1.080790
C19	H35	1.078753
C21	H36	1.078524

Solvation input


CPCM Dielectric	-0.02781516Eh
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	-1777.71588767	Eh
Nuclear Repulsion	2079.36072144	Eh
Electronic Energy	-3857.07660912	Eh
One Electron Energy	-6572.66992111	Eh
Two Electron Energy	2715.59331199	Eh
Potential Energy	-3550.55282340	Eh
Kinetic Energy	1772.83693572	Eh
Virial Ratio	2.00275206
Dispersion correction	-0.022180547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.29298	31.80948	-1.48350
y	1.19722	-2.75458	-1.55736
z	-8.09268	7.93791	-0.15477
μ [Debye]			5.48115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71588767	Eh
Final Single Point Energy	-1777.73806822
CPCM Dielectric	-0.02781516	Eh
Nuclear Repulsion	2079.36072144	Eh
Dispersion correction	-0.022180547	Eh

Report data

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