etaconazole_RS_CONF49_water

Title:	etaconazole_RS_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209309
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_CONF49_water
Cl	1.693244	-0.534369	2.321958
Cl	3.959848	-3.518213	-1.464345
O	-1.369579	0.418659	-0.862117
O	-1.047190	-0.061200	1.312926
N	-0.801130	2.730567	0.590320
N	-1.178392	2.989814	1.846096
N	-2.477627	4.099637	0.390719
C	-0.400359	0.349026	0.137029
C	-2.531832	-0.289979	-0.437356
C	-2.440417	-0.145947	1.069848
C	0.206498	1.753870	0.277887
C	0.697758	-0.646184	-0.224936
C	-3.771136	0.316618	-1.053797
C	-3.819459	0.200342	-2.568814
C	1.663400	-1.084636	0.679998
C	0.785632	-1.122195	-1.529280
C	2.665794	-1.968184	0.309676
C	1.775131	-2.005530	-1.926555
C	-1.593663	3.384158	-0.260380
C	2.709249	-2.422898	-0.996156
C	-2.178844	3.813136	1.672139
H	-2.446388	-1.345323	-0.728022
H	-2.956205	0.754921	1.423233
H	-2.845899	-1.006622	1.601201
H	0.683754	2.036687	-0.659394
H	0.965460	1.780142	1.055156
H	-3.847711	1.364741	-0.750747
H	-4.632857	-0.195776	-0.618224
H	-3.002901	0.744929	-3.042853
H	-3.757900	-0.840521	-2.890077
H	-4.752667	0.608976	-2.955917
H	0.063253	-0.796966	-2.264032
H	3.400908	-2.292030	1.032904
H	1.811287	-2.356126	-2.948172
H	-1.476411	3.331403	-1.330457
H	-2.712820	4.235900	2.508478

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	1.731969
Cl2	C20	1.727111
O3	C9	1.425981
O3	C8	1.393746
O4	C10	1.416810
O4	C8	1.403357
N5	C11	1.437660
N5	N6	1.336604
N5	C19	1.333784
N6	C21	1.307297
N7	C21	1.346622
N7	C19	1.310432
C8	C11	1.536783
C8	C12	1.525556
C9	C10	1.516828
C9	C13	1.511236
C9	H22	1.097970
C10	H23	1.096577
C10	H24	1.089731
C11	H25	1.089153
C11	H26	1.086674
C12	C15	1.394134
C12	C16	1.391266
C13	C14	1.520241
C13	H27	1.093739
C13	H28	1.093085
C14	H30	1.091052
C14	H29	1.089979
C14	H31	1.089820
C15	C17	1.386575
C16	C18	1.384636
C16	H32	1.080493
C17	C20	1.383420
C17	H33	1.080892
C18	C20	1.382901
C18	H34	1.080706
C19	H35	1.077774
C21	H36	1.078574

Solvation input


CPCM Dielectric	-0.02765559Eh
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	-1777.71937545	Eh
Nuclear Repulsion	2023.42126598	Eh
Electronic Energy	-3801.14064143	Eh
One Electron Energy	-6460.43556825	Eh
Two Electron Energy	2659.29492682	Eh
Potential Energy	-3550.54876037	Eh
Kinetic Energy	1772.82938493	Eh
Virial Ratio	2.00275830
Dispersion correction	-0.020616542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.53470	31.14961	-0.38509
y	10.89825	-11.87194	-0.97370
z	-11.33180	9.74698	-1.58482
μ [Debye]			4.82810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71937545	Eh
Final Single Point Energy	-1777.73999199
CPCM Dielectric	-0.02765559	Eh
Nuclear Repulsion	2023.42126598	Eh
Dispersion correction	-0.020616542	Eh

Report data

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