etaconazole_RR_CONF34_octanol

Title:	etaconazole_RR_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209608
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_CONF34_octanol
Cl	-0.213272	1.132392	-2.528924
Cl	3.830118	2.598681	0.612107
O	-2.298302	0.105403	-0.718234
O	-1.706168	-0.981203	1.158327
N	0.132077	-2.604517	-0.464612
N	-0.011456	-3.449931	0.557550
N	2.133296	-3.348577	-0.079133
C	-1.256274	-0.593902	-0.107525
C	-3.245577	0.482887	0.276363
C	-3.077878	-0.642347	1.284388
C	-0.972292	-1.834691	-0.973782
C	0.003925	0.252306	0.056084
C	-2.976839	1.875229	0.828101
C	-4.125710	2.376815	1.689850
C	0.535185	1.032012	-0.969425
C	0.710741	0.214465	1.255133
C	1.705308	1.759759	-0.806122
C	1.883306	0.924983	1.443701
C	1.416183	-2.549030	-0.829177
C	2.369667	1.698814	0.405292
C	1.210691	-3.873162	0.751444
H	-4.231700	0.457149	-0.194273
H	-3.270350	-0.347094	2.316635
H	-3.716354	-1.499480	1.046721
H	-0.738618	-1.540867	-1.996079
H	-1.858357	-2.469348	-1.005910
H	-2.048137	1.882349	1.406633
H	-2.826412	2.556394	-0.013122
H	-5.058305	2.422216	1.124246
H	-4.298278	1.738832	2.558455
H	-3.920258	3.379661	2.064412
H	0.342637	-0.388018	2.072883
H	2.089560	2.362551	-1.617347
H	2.405008	0.869002	2.388828
H	1.771496	-1.931263	-1.639569
H	1.447039	-4.594794	1.518126

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	1.732715
Cl2	C20	1.727846
O3	C9	1.424446
O3	C8	1.395642
O4	C10	1.418557
O4	C8	1.398137
N5	C11	1.439277
N5	C19	1.336007
N5	N6	1.334220
N6	C21	1.307808
N7	C21	1.347682
N7	C19	1.309997
C8	C11	1.539677
C8	C12	1.526741
C9	C13	1.521595
C9	C10	1.519996
C9	H22	1.092977
C10	H24	1.094904
C10	H23	1.090758
C11	H26	1.090382
C11	H25	1.089049
C12	C15	1.393502
C12	C16	1.392386
C13	C14	1.521218
C13	H27	1.094183
C13	H28	1.092827
C14	H29	1.091651
C14	H30	1.091456
C14	H31	1.090049
C15	C17	1.387614
C16	C18	1.383945
C16	H32	1.080371
C17	C20	1.382972
C17	H33	1.081246
C18	C20	1.383349
C18	H34	1.081005
C19	H35	1.079175
C21	H36	1.079080

Solvation input


CPCM Dielectric	-0.02452395Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.72443695	Eh
Nuclear Repulsion	2058.01431619	Eh
Electronic Energy	-3835.73875315	Eh
One Electron Energy	-6529.80411883	Eh
Two Electron Energy	2694.06536568	Eh
Potential Energy	-3550.53090434	Eh
Kinetic Energy	1772.80646738	Eh
Virial Ratio	2.00277412
Dispersion correction	-0.021337362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.39441	25.51744	-1.87697
y	-2.45827	3.39915	0.94089
z	11.95197	-11.84826	0.10371
μ [Debye]			5.34325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72443695	Eh
Final Single Point Energy	-1777.74577432
CPCM Dielectric	-0.02452395	Eh
Nuclear Repulsion	2058.01431619	Eh
Dispersion correction	-0.021337362	Eh

Report data

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