etaconazole_RS_CONF78_water

Title:	etaconazole_RS_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209288
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_CONF78_water
Cl	1.543403	-0.540999	2.323469
Cl	4.132786	-3.483901	-1.281288
O	-1.303997	0.356216	-1.065548
O	-1.113168	-0.092234	1.125158
N	-0.862550	2.667731	0.522248
N	-1.450803	3.439855	-0.395047
N	-2.449097	3.690905	1.598501
C	-0.395592	0.316650	-0.012835
C	-2.352880	-0.561063	-0.765448
C	-2.439003	-0.429970	0.744713
C	0.172103	1.727731	0.184723
C	0.745525	-0.658412	-0.293699
C	-3.606114	-0.225061	-1.547626
C	-4.103263	1.206992	-1.416445
C	1.647503	-1.082476	0.681472
C	0.938242	-1.133798	-1.587054
C	2.689745	-1.948575	0.387314
C	1.965672	-2.004837	-1.908083
C	-1.473130	2.821728	1.698787
C	2.836045	-2.405117	-0.910576
C	-2.389184	4.030688	0.296187
H	-2.036530	-1.579515	-1.026063
H	-3.132232	0.355966	1.061512
H	-2.731662	-1.363331	1.225941
H	0.660838	2.065151	-0.727178
H	0.920702	1.730450	0.974498
H	-4.379670	-0.923323	-1.217767
H	-3.429542	-0.455600	-2.600774
H	-3.387704	1.923779	-1.814708
H	-5.034366	1.327210	-1.970561
H	-4.307651	1.486352	-0.382205
H	0.268239	-0.818984	-2.374483
H	3.375258	-2.259162	1.163261
H	2.081112	-2.358909	-2.922711
H	-1.165082	2.308750	2.595311
H	-3.056840	4.747065	-0.155916

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	1.732105
Cl2	C20	1.727061
O3	C9	1.425348
O3	C8	1.391032
O4	C10	1.420085
O4	C8	1.406104
N5	C11	1.438065
N5	N6	1.335533
N5	C19	1.334454
N6	C21	1.306693
N7	C21	1.347243
N7	C19	1.310739
C8	C11	1.533772
C8	C12	1.527016
C9	C10	1.518285
C9	C13	1.515023
C9	H22	1.097835
C10	H23	1.094817
C10	H24	1.090134
C11	H25	1.088245
C11	H26	1.088188
C12	C15	1.394401
C12	C16	1.391366
C13	C14	1.521559
C13	H27	1.093053
C13	H28	1.092450
C14	H31	1.090628
C14	H30	1.090160
C14	H29	1.088311
C15	C17	1.386696
C16	C18	1.384695
C16	H32	1.080767
C17	C20	1.383601
C17	H33	1.080965
C18	C20	1.383038
C18	H34	1.080816
C19	H35	1.077866
C21	H36	1.078591

Solvation input


CPCM Dielectric	-0.02581480Eh
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	-1777.71826453	Eh
Nuclear Repulsion	2032.30012553	Eh
Electronic Energy	-3810.01839006	Eh
One Electron Energy	-6478.11509140	Eh
Two Electron Energy	2668.09670134	Eh
Potential Energy	-3550.54072281	Eh
Kinetic Energy	1772.82245828	Eh
Virial Ratio	2.00276159
Dispersion correction	-0.021331665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.50528	31.40073	-0.10455
y	11.23357	-12.70097	-1.46741
z	-9.06918	8.40260	-0.66659
μ [Debye]			4.10526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71826453	Eh
Final Single Point Energy	-1777.73959619
CPCM Dielectric	-0.0258148	Eh
Nuclear Repulsion	2032.30012553	Eh
Dispersion correction	-0.021331665	Eh

Report data

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