etaconazole_RS_CONF10_water

Title:	etaconazole_RS_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209358
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_CONF10_water
Cl	0.765777	-1.399580	2.509675
Cl	4.446679	-1.374103	-1.342359
O	-1.969899	0.214603	-0.704035
O	-1.817256	-1.161361	1.075345
N	-0.426055	2.223167	0.715197
N	0.864087	2.426918	1.000054
N	0.224202	3.729160	-0.711143
C	-1.189249	-0.094919	0.415957
C	-2.984898	-0.775028	-0.866349
C	-3.128575	-1.297101	0.550135
C	-1.165067	1.147230	1.326399
C	0.220327	-0.485383	-0.008873
C	-4.233007	-0.148631	-1.447233
C	-5.348909	-1.170771	-1.609421
C	1.155471	-1.041843	0.860764
C	0.643927	-0.207458	-1.304432
C	2.452022	-1.324510	0.460164
C	1.933358	-0.475266	-1.731859
C	-0.785681	2.995071	-0.312230
C	2.828806	-1.034276	-0.839179
C	1.203285	3.335649	0.125326
H	-2.620893	-1.569992	-1.529886
H	-3.849742	-0.705790	1.127766
H	-3.417190	-2.345896	0.602057
H	-0.696300	0.923357	2.280863
H	-2.186397	1.474443	1.522890
H	-3.996146	0.292342	-2.417837
H	-4.562701	0.666385	-0.797230
H	-5.042870	-1.999358	-2.249793
H	-5.661770	-1.589646	-0.651536
H	-6.226891	-0.712500	-2.063193
H	-0.045648	0.234367	-2.008629
H	3.155612	-1.759913	1.155826
H	2.227105	-0.245324	-2.746219
H	-1.783476	3.008131	-0.719093
H	2.202597	3.740156	0.092765

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	1.731688
Cl2	C20	1.728058
O3	C9	1.426863
O3	C8	1.399857
O4	C10	1.419094
O4	C8	1.402314
N5	C11	1.441300
N5	N6	1.336834
N5	C19	1.334456
N6	C21	1.306138
N7	C21	1.346527
N7	C19	1.310680
C8	C11	1.540267
C8	C12	1.523104
C9	C10	1.516453
C9	C13	1.512473
C9	H22	1.097610
C10	H23	1.096990
C10	H24	1.089020
C11	H26	1.090317
C11	H25	1.086675
C12	C15	1.392986
C12	C16	1.391098
C13	C14	1.521944
C13	H28	1.093368
C13	H27	1.092077
C14	H30	1.091275
C14	H29	1.091005
C14	H31	1.089391
C15	C17	1.386155
C16	C18	1.384575
C16	H32	1.080100
C17	C20	1.383652
C17	H33	1.081000
C18	C20	1.382460
C18	H34	1.080781
C19	H35	1.077638
C21	H36	1.078569

Solvation input


CPCM Dielectric	-0.02762355Eh
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	-1777.71717157	Eh
Nuclear Repulsion	2044.32168868	Eh
Electronic Energy	-3822.03886025	Eh
One Electron Energy	-6502.67288345	Eh
Two Electron Energy	2680.63402320	Eh
Potential Energy	-3550.54201796	Eh
Kinetic Energy	1772.82484639	Eh
Virial Ratio	2.00275962
Dispersion correction	-0.020728555	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.53838	34.80646	-2.73192
y	3.32906	-4.22341	-0.89435
z	-9.44818	9.01825	-0.42993
μ [Debye]			7.38789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71717157	Eh
Final Single Point Energy	-1777.73790012
CPCM Dielectric	-0.02762355	Eh
Nuclear Repulsion	2044.32168868	Eh
Dispersion correction	-0.020728555	Eh

Report data

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