etaconazole_RR_CONF39_octanol

Title:	etaconazole_RR_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209604
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_CONF39_octanol
Cl	-0.240933	0.861744	-2.554095
Cl	3.814445	2.489135	0.493795
O	-2.378034	0.058791	-0.657370
O	-1.807497	-0.913811	1.283611
N	0.129300	-2.561329	-0.418015
N	0.296462	-3.130899	0.776482
N	2.214970	-3.154834	-0.379164
C	-1.349776	-0.622961	-0.006972
C	-3.262434	0.596483	0.319680
C	-3.134773	-0.432522	1.432455
C	-1.105833	-1.925718	-0.792761
C	-0.066172	0.199996	0.097013
C	-2.893922	2.017337	0.721608
C	-3.994179	2.676900	1.539071
C	0.493216	0.877796	-0.983772
C	0.630195	0.244754	1.301847
C	1.680210	1.587064	-0.871487
C	1.818418	0.940380	1.442174
C	1.282012	-2.573423	-1.091836
C	2.332822	1.611664	0.347658
C	1.558912	-3.473927	0.753465
H	-4.263177	0.589300	-0.119680
H	-3.248080	-0.014658	2.433977
H	-3.855727	-1.247650	1.315879
H	-1.058294	-1.718491	-1.860297
H	-1.935513	-2.613206	-0.624346
H	-1.957364	2.025038	1.287010
H	-2.715660	2.598644	-0.186549
H	-4.196753	2.139887	2.467770
H	-3.717543	3.695562	1.811239
H	-4.929573	2.729137	0.978711
H	0.239843	-0.277130	2.163027
H	2.087011	2.108625	-1.726733
H	2.330216	0.951819	2.394356
H	1.387076	-2.160954	-2.083638
H	2.025704	-3.978997	1.584973

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	1.733536
Cl2	C20	1.728155
O3	C9	1.423342
O3	C8	1.394675
O4	C10	1.419667
O4	C8	1.399895
N5	C11	1.438746
N5	C19	1.335263
N5	N6	1.333858
N6	C21	1.308426
N7	C21	1.347249
N7	C19	1.310096
C8	C11	1.540827
C8	C12	1.528303
C9	C13	1.521898
C9	C10	1.520992
C9	H22	1.092966
C10	H24	1.094440
C10	H23	1.091098
C11	H26	1.090583
C11	H25	1.088502
C12	C15	1.392991
C12	C16	1.392320
C13	C14	1.521129
C13	H27	1.094020
C13	H28	1.092906
C14	H29	1.091742
C14	H31	1.091647
C14	H30	1.090080
C15	C17	1.387308
C16	C18	1.384002
C16	H32	1.079985
C17	C20	1.383048
C17	H33	1.081184
C18	C20	1.383184
C18	H34	1.081073
C19	H35	1.079278
C21	H36	1.079072

Solvation input


CPCM Dielectric	-0.02467335Eh
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	-1777.72380048	Eh
Nuclear Repulsion	2070.60078031	Eh
Electronic Energy	-3848.32458079	Eh
One Electron Energy	-6555.15815690	Eh
Two Electron Energy	2706.83357612	Eh
Potential Energy	-3550.53030485	Eh
Kinetic Energy	1772.80650437	Eh
Virial Ratio	2.00277374
Dispersion correction	-0.021739448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.19768	25.11564	-2.08204
y	-0.26625	1.12280	0.85655
z	12.10162	-11.94904	0.15259
μ [Debye]			5.73559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72380048	Eh
Final Single Point Energy	-1777.74553993
CPCM Dielectric	-0.02467335	Eh
Nuclear Repulsion	2070.60078031	Eh
Dispersion correction	-0.021739448	Eh

Report data

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