etaconazole_RS_CONF60_water

Title:	etaconazole_RS_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209300
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_CONF60_water
Cl	0.617959	-1.294353	2.467125
Cl	4.351558	-1.488058	-1.323804
O	-2.023954	0.297189	-0.829778
O	-1.954895	-0.975628	1.009320
N	-0.346654	2.276571	0.705080
N	-0.645027	3.012598	-0.368383
N	1.475272	3.380993	0.273607
C	-1.270701	0.025838	0.319752
C	-3.007314	-0.725290	-1.015413
C	-2.591107	-1.764188	0.017651
C	-1.235824	1.269916	1.219782
C	0.141865	-0.405760	-0.078627
C	-4.399355	-0.154058	-0.804490
C	-5.491939	-1.134189	-1.201610
C	1.039806	-0.987799	0.814611
C	0.603948	-0.154921	-1.367340
C	2.330704	-1.329811	0.441038
C	1.889430	-0.478181	-1.766716
C	0.919704	2.495949	1.061980
C	2.742916	-1.069608	-0.853412
C	0.472775	3.655851	-0.581461
H	-2.915106	-1.117600	-2.032018
H	-3.425085	-2.292773	0.477405
H	-1.901442	-2.503594	-0.402754
H	-0.891481	1.004936	2.217247
H	-2.240081	1.681300	1.312313
H	-4.496044	0.755461	-1.402025
H	-4.520736	0.141342	0.242012
H	-5.399146	-1.431006	-2.247588
H	-5.470478	-2.042918	-0.597733
H	-6.476885	-0.686136	-1.073880
H	-0.054872	0.305667	-2.088353
H	3.002228	-1.785933	1.154866
H	2.212589	-0.269638	-2.776719
H	1.383127	2.011808	1.907539
H	0.567901	4.364746	-1.388860

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	1.732840
Cl2	C20	1.727454
O3	C9	1.430706
O3	C8	1.400871
O4	C10	1.417745
O4	C8	1.395192
N5	C11	1.438366
N5	N6	1.335322
N5	C19	1.333854
N6	C21	1.307156
N7	C21	1.345990
N7	C19	1.309004
C8	C11	1.535904
C8	C12	1.529812
C9	C10	1.523075
C9	C13	1.519399
C9	H22	1.093570
C10	H24	1.095034
C10	H23	1.089172
C11	H26	1.089188
C11	H25	1.087990
C12	C15	1.393894
C12	C16	1.391841
C13	C14	1.520559
C13	H28	1.094149
C13	H27	1.092530
C14	H30	1.091291
C14	H29	1.091229
C14	H31	1.089580
C15	C17	1.386704
C16	C18	1.384363
C16	H32	1.079836
C17	C20	1.383194
C17	H33	1.080991
C18	C20	1.382877
C18	H34	1.080753
C19	H35	1.078946
C21	H36	1.078645

Solvation input


CPCM Dielectric	-0.02804605Eh
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	-1777.71688611	Eh
Nuclear Repulsion	2053.53380830	Eh
Electronic Energy	-3831.25069442	Eh
One Electron Energy	-6520.92221346	Eh
Two Electron Energy	2689.67151905	Eh
Potential Energy	-3550.55047576	Eh
Kinetic Energy	1772.83358965	Eh
Virial Ratio	2.00275451
Dispersion correction	-0.021129704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.25227	33.66201	-1.59025
y	1.98902	-3.45355	-1.46453
z	-7.80010	7.78392	-0.01618
μ [Debye]			5.49523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71688611	Eh
Final Single Point Energy	-1777.73801582
CPCM Dielectric	-0.02804605	Eh
Nuclear Repulsion	2053.5338083	Eh
Dispersion correction	-0.021129704	Eh

Report data

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