etaconazole_RS_CONF59_octanol

Title:	etaconazole_RS_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437787
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_CONF59_octanol
Cl	0.632718	-1.231747	2.498616
Cl	4.291148	-1.649053	-1.349871
O	-2.036429	0.281185	-0.813910
O	-1.952201	-0.950612	1.045341
N	-0.332622	2.289690	0.692270
N	-0.611291	2.996085	-0.403604
N	1.431366	3.506121	0.359194
C	-1.272940	0.033648	0.331414
C	-2.976500	-0.778657	-1.006331
C	-2.573266	-1.775449	0.076981
C	-1.233809	1.295496	1.207209
C	0.133859	-0.417100	-0.068087
C	-4.393526	-0.244466	-0.868654
C	-5.440195	-1.257165	-1.307207
C	1.034669	-0.985855	0.831226
C	0.577873	-0.221824	-1.372734
C	2.311142	-1.368560	0.447012
C	1.847448	-0.590712	-1.783331
C	0.891299	2.597347	1.132074
C	2.704067	-1.169356	-0.864493
C	0.471178	3.713180	-0.563811
H	-2.833003	-1.200662	-2.006147
H	-3.415337	-2.284523	0.545353
H	-1.880079	-2.534427	-0.302228
H	-0.905712	1.040965	2.212816
H	-2.236587	1.716405	1.278905
H	-4.486610	0.658222	-1.477550
H	-4.571841	0.055571	0.168784
H	-5.417574	-2.166230	-0.702894
H	-6.443113	-0.838711	-1.219271
H	-5.298580	-1.550897	-2.349075
H	-0.086294	0.232744	-2.093497
H	2.986658	-1.813196	1.164730
H	2.158009	-0.427189	-2.805943
H	1.333540	2.147400	2.007810
H	0.573409	4.417612	-1.374737

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	1.732691
Cl2	C20	1.727578
O3	C9	1.429694
O3	C8	1.398555
O4	C10	1.415556
O4	C8	1.392787
N5	N6	1.333263
N5	C19	1.336437
N5	C11	1.437262
N6	C21	1.308293
N7	C19	1.309537
N7	C21	1.347877
C8	C11	1.536492
C8	C12	1.530313
C9	C13	1.520618
C9	H22	1.094674
C9	C10	1.526354
C10	H23	1.089776
C10	H24	1.095607
C11	H25	1.087970
C11	H26	1.089894
C12	C16	1.391900
C12	C15	1.394168
C13	H27	1.092824
C13	H28	1.094576
C13	C14	1.520988
C14	H29	1.091836
C14	H31	1.091706
C14	H30	1.090266
C15	C17	1.386891
C16	H32	1.080393
C16	C18	1.384373
C17	H33	1.081269
C17	C20	1.383516
C18	C20	1.383072
C18	H34	1.081168
C19	H35	1.079325
C21	H36	1.079016

Solvation input


CPCM Dielectric	-0.02461777Eh
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	-1777.72568276	Eh
Nuclear Repulsion	2047.26583751	Eh
Electronic Energy	-3824.99152027	Eh
One Electron Energy	-6508.33594557	Eh
Two Electron Energy	2683.34442530	Eh
Potential Energy	-3550.52842616	Eh
Kinetic Energy	1772.80274340	Eh
Virial Ratio	2.00277692
Dispersion correction	-0.020838935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.01207	33.46441	-1.54767
y	1.73549	-3.17234	-1.43685
z	-8.08403	8.06120	-0.02283
μ [Debye]			5.36816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72568276	Eh
Final Single Point Energy	-1777.74652169
CPCM Dielectric	-0.02461777	Eh
Nuclear Repulsion	2047.26583751	Eh
Dispersion correction	-0.020838935	Eh

Report data

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