etaconazole_RR_CONF42_water

Title:	etaconazole_RR_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209538
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_CONF42_water
Cl	0.302999	0.960407	-2.328365
Cl	2.841459	4.417089	0.827053
O	-1.392591	-0.637732	-0.474803
O	-0.570562	-1.231132	1.527039
N	0.027512	-3.099738	-0.506823
N	-0.689786	-3.446277	-1.578964
N	-0.856459	-5.014646	0.018390
C	-0.211000	-0.773402	0.249679
C	-2.471843	-0.484101	0.442063
C	-1.986112	-1.305906	1.626415
C	0.690464	-1.827227	-0.406462
C	0.554173	0.544160	0.367561
C	-2.767240	0.968094	0.782610
C	-3.096874	1.817219	-0.433860
C	0.816618	1.369088	-0.724817
C	1.048120	0.952138	1.603283
C	1.513545	2.561077	-0.593271
C	1.752105	2.133286	1.763446
C	-0.092791	-4.035342	0.436113
C	1.973579	2.933223	0.656902
C	-1.190009	-4.597746	-1.217671
H	-3.350348	-0.934743	-0.024902
H	-2.302688	-0.899787	2.587989
H	-2.314075	-2.347591	1.564483
H	1.590047	-1.948154	0.195925
H	1.001442	-1.524686	-1.403142
H	-3.617998	0.965597	1.469195
H	-1.933181	1.409608	1.335801
H	-2.259163	1.874940	-1.128013
H	-3.951939	1.413803	-0.979278
H	-3.348473	2.835666	-0.138536
H	0.876625	0.338019	2.475058
H	1.694439	3.184576	-1.457592
H	2.117045	2.419403	2.739786
H	0.405571	-3.976255	1.390239
H	-1.824292	-5.167282	-1.878538

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	1.732683
Cl2	C20	1.727433
O3	C9	1.424440
O3	C8	1.392637
O4	C10	1.421003
O4	C8	1.403727
N5	C11	1.438354
N5	N6	1.335699
N5	C19	1.333775
N6	C21	1.306383
N7	C21	1.346443
N7	C19	1.310236
C8	C11	1.534179
C8	C12	1.528187
C9	C10	1.521180
C9	C13	1.520560
C9	H22	1.092202
C10	H24	1.093848
C10	H23	1.090769
C11	H25	1.089377
C11	H26	1.087019
C12	C15	1.393798
C12	C16	1.391919
C13	C14	1.519694
C13	H28	1.093896
C13	H27	1.093249
C14	H30	1.091495
C14	H31	1.089841
C14	H29	1.089468
C15	C17	1.387029
C16	C18	1.384326
C16	H32	1.080067
C17	C20	1.383133
C17	H33	1.080983
C18	C20	1.383253
C18	H34	1.080872
C19	H35	1.078060
C21	H36	1.078625

Solvation input


CPCM Dielectric	-0.02835688Eh
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	-1777.71805370	Eh
Nuclear Repulsion	2048.49155972	Eh
Electronic Energy	-3826.20961342	Eh
One Electron Energy	-6510.63132319	Eh
Two Electron Energy	2684.42170977	Eh
Potential Energy	-3550.54917046	Eh
Kinetic Energy	1772.83111677	Eh
Virial Ratio	2.00275657
Dispersion correction	-0.021548676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.40348	20.38609	-0.01740
y	-9.50277	10.53051	1.02774
z	8.48544	-6.81625	1.66919
μ [Debye]			4.98266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7180537	Eh
Final Single Point Energy	-1777.73960237
CPCM Dielectric	-0.02835688	Eh
Nuclear Repulsion	2048.49155972	Eh
Dispersion correction	-0.021548676	Eh

Report data

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