etaconazole_RS_CONF40_water

Title:	etaconazole_RS_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209314
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_CONF40_water
Cl	0.848942	-0.007711	2.178886
Cl	4.144103	-2.194799	-1.368501
O	-2.205526	-0.344737	-1.115892
O	-1.804246	-0.012546	1.040803
N	-0.368095	2.459810	0.330633
N	0.914334	2.642485	0.000588
N	0.489513	3.515056	2.024413
C	-1.285254	0.224121	-0.227616
C	-2.839866	-1.448206	-0.460896
C	-2.348221	-1.319774	0.988440
C	-1.279089	1.728738	-0.509094
C	0.096293	-0.403255	-0.434518
C	-4.343507	-1.339401	-0.616088
C	-4.802237	-1.342609	-2.066016
C	1.076458	-0.534738	0.546847
C	0.425086	-0.832635	-1.718872
C	2.317630	-1.090842	0.266506
C	1.657673	-1.378564	-2.028759
C	-0.599324	2.973113	1.540102
C	2.597072	-1.507519	-1.021187
C	1.381761	3.273150	1.045384
H	-2.487934	-2.383938	-0.907414
H	-3.150200	-1.391069	1.722742
H	-1.592546	-2.074131	1.228875
H	-2.284254	2.120452	-0.350602
H	-1.008538	1.908481	-1.548430
H	-4.695789	-0.437885	-0.105885
H	-4.787485	-2.187715	-0.089501
H	-4.458872	-2.237647	-2.587794
H	-5.889921	-1.324656	-2.128406
H	-4.430137	-0.475701	-2.611618
H	-0.303522	-0.739705	-2.511761
H	3.056227	-1.189398	1.049410
H	1.873368	-1.698077	-3.038547
H	-1.567364	2.947375	2.013922
H	2.413603	3.583519	1.097648

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	1.730050
Cl2	C20	1.728087
O3	C9	1.431451
O3	C8	1.399834
O4	C10	1.416861
O4	C8	1.390773
N5	C11	1.438582
N5	N6	1.336759
N5	C19	1.334077
N6	C21	1.306838
N7	C21	1.346522
N7	C19	1.309132
C8	C12	1.531366
C8	C11	1.530732
C9	C10	1.535833
C9	C13	1.515539
C9	H22	1.094910
C10	H24	1.094490
C10	H23	1.089703
C11	H25	1.090374
C11	H26	1.088910
C12	C16	1.393570
C12	C15	1.393230
C13	C14	1.520768
C13	H27	1.094139
C13	H28	1.092725
C14	H29	1.091442
C14	H31	1.089802
C14	H30	1.089620
C15	C17	1.388651
C16	C18	1.383235
C16	H32	1.080823
C17	C20	1.381977
C17	H33	1.080823
C18	C20	1.383583
C18	H34	1.080872
C19	H35	1.078086
C21	H36	1.078776

Solvation input


CPCM Dielectric	-0.02860723Eh
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	-1777.71671635	Eh
Nuclear Repulsion	2064.52232862	Eh
Electronic Energy	-3842.23904496	Eh
One Electron Energy	-6543.25392918	Eh
Two Electron Energy	2701.01488422	Eh
Potential Energy	-3550.54034429	Eh
Kinetic Energy	1772.82362794	Eh
Virial Ratio	2.00276005
Dispersion correction	-0.021024368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.33975	32.05837	-2.28138
y	-2.07167	0.60648	-1.46519
z	-9.13695	8.18425	-0.95270
μ [Debye]			7.30480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71671635	Eh
Final Single Point Energy	-1777.73774071
CPCM Dielectric	-0.02860723	Eh
Nuclear Repulsion	2064.52232862	Eh
Dispersion correction	-0.021024368	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License