etaconazole_RR_CONF32_octanol

Title:	etaconazole_RR_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209609
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_CONF32_octanol
Cl	0.000126	1.114364	-2.256416
Cl	2.873818	4.418140	0.775999
O	-1.392911	-0.643411	-0.313981
O	-0.350475	-1.346099	1.517604
N	0.015510	-3.096666	-0.621769
N	0.282521	-4.057418	0.264076
N	-1.369298	-4.693173	-1.105901
C	-0.131172	-0.808352	0.252693
C	-2.338274	-0.412450	0.727811
C	-1.574922	-0.820583	1.996466
C	0.674190	-1.820140	-0.566515
C	0.628972	0.516879	0.342046
C	-2.828580	1.023294	0.762138
C	-3.556617	1.450725	-0.501083
C	0.718172	1.426414	-0.710577
C	1.290514	0.845858	1.521592
C	1.403779	2.625529	-0.586096
C	1.982767	2.035046	1.674429
C	-0.976841	-3.484796	-1.426189
C	2.025808	2.921735	0.613833
C	-0.565368	-4.995056	-0.067509
H	-3.183918	-1.081497	0.543706
H	-1.404787	0.036646	2.657467
H	-2.084470	-1.596103	2.567578
H	1.656573	-1.962228	-0.119062
H	0.825142	-1.453117	-1.580123
H	-3.499962	1.114324	1.621724
H	-1.988238	1.695713	0.959408
H	-4.418215	0.811094	-0.702099
H	-3.923358	2.473581	-0.409172
H	-2.903693	1.415121	-1.372875
H	1.266709	0.157106	2.354578
H	1.450797	3.314963	-1.417538
H	2.477239	2.259128	2.609256
H	-1.364729	-2.871051	-2.223185
H	-0.606048	-5.936525	0.457875

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	1.732796
Cl2	C20	1.727613
O3	C9	1.425617
O3	C8	1.392950
O4	C10	1.415891
O4	C8	1.391857
N5	C11	1.437509
N5	C19	1.335102
N5	N6	1.333814
N6	C21	1.306916
N7	C21	1.347477
N7	C19	1.310260
C8	C11	1.530825
C8	C12	1.530373
C9	C10	1.535827
C9	C13	1.517544
C9	H22	1.093907
C10	H23	1.095769
C10	H24	1.089605
C11	H25	1.088797
C11	H26	1.088528
C12	C15	1.393996
C12	C16	1.391831
C13	C14	1.519363
C13	H27	1.094499
C13	H28	1.094183
C14	H29	1.091735
C14	H30	1.090496
C14	H31	1.089770
C15	C17	1.386878
C16	C18	1.384464
C16	H32	1.081116
C17	C20	1.383650
C17	H33	1.081122
C18	C20	1.383088
C18	H34	1.081026
C19	H35	1.078120
C21	H36	1.078910

Solvation input


CPCM Dielectric	-0.02400584Eh
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	-1777.72681715	Eh
Nuclear Repulsion	2040.62335979	Eh
Electronic Energy	-3818.35017693	Eh
One Electron Energy	-6494.59589869	Eh
Two Electron Energy	2676.24572176	Eh
Potential Energy	-3550.54823652	Eh
Kinetic Energy	1772.82141937	Eh
Virial Ratio	2.00276700
Dispersion correction	-0.020981470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.57040	20.32920	-0.24120
y	-9.14008	10.71578	1.57570
z	7.55198	-6.78358	0.76840
μ [Debye]			4.49795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72681715	Eh
Final Single Point Energy	-1777.74779862
CPCM Dielectric	-0.02400584	Eh
Nuclear Repulsion	2040.62335979	Eh
Dispersion correction	-0.020981470	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License