etaconazole_RS_CONF3_water

Title:	etaconazole_RS_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209322
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_CONF3_water
Cl	0.098878	-0.838616	-2.538053
Cl	4.556725	-1.594874	0.282209
O	-2.088244	-0.849266	-0.542095
O	-1.761105	0.103012	1.464630
N	-0.408750	2.344198	0.096074
N	0.762153	2.564013	-0.510148
N	0.745469	3.504473	1.526823
C	-1.263921	0.039634	0.159317
C	-3.013774	-1.460345	0.359357
C	-2.404785	-1.137258	1.714454
C	-1.383412	1.440463	-0.459831
C	0.189312	-0.432768	0.162605
C	-4.415234	-0.903251	0.177393
C	-4.958268	-1.075681	-1.231554
C	0.870724	-0.819957	-0.988686
C	0.914509	-0.404469	1.349734
C	2.208228	-1.183592	-0.962022
C	2.251528	-0.759723	1.407253
C	-0.395166	2.896811	1.311038
C	2.887162	-1.149498	0.243078
C	1.411996	3.263468	0.381431
H	-3.012890	-2.536181	0.165447
H	-3.141636	-0.994310	2.503787
H	-1.688800	-1.900791	2.035990
H	-2.385838	1.829469	-0.279650
H	-1.227290	1.400609	-1.534483
H	-4.433325	0.153651	0.461371
H	-5.065191	-1.422966	0.886385
H	-4.362502	-0.531044	-1.963535
H	-4.971507	-2.126515	-1.526917
H	-5.980700	-0.704231	-1.299503
H	0.430562	-0.093628	2.264476
H	2.711547	-1.481576	-1.871046
H	2.782038	-0.726607	2.348301
H	-1.232125	2.852703	1.989023
H	2.411552	3.623217	0.194640

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	1.731078
Cl2	C20	1.728390
O3	C9	1.429209
O3	C8	1.400582
O4	C10	1.419509
O4	C8	1.398231
N5	C11	1.440741
N5	N6	1.336726
N5	C19	1.334805
N6	C21	1.306310
N7	C21	1.346946
N7	C19	1.310292
C8	C11	1.536211
C8	C12	1.528091
C9	C10	1.520375
C9	C13	1.519064
C9	H22	1.093172
C10	H24	1.094990
C10	H23	1.089234
C11	H25	1.090252
C11	H26	1.086664
C12	C15	1.392734
C12	C16	1.391397
C13	C14	1.519786
C13	H27	1.094538
C13	H28	1.093260
C14	H30	1.091635
C14	H31	1.089935
C14	H29	1.089662
C15	C17	1.386311
C16	C18	1.384606
C16	H32	1.080546
C17	C20	1.383611
C17	H33	1.080948
C18	C20	1.382483
C18	H34	1.080791
C19	H35	1.078012
C21	H36	1.078621

Solvation input


CPCM Dielectric	-0.02643411Eh
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	-1777.71649113	Eh
Nuclear Repulsion	2062.37591005	Eh
Electronic Energy	-3840.09240117	Eh
One Electron Energy	-6538.79577961	Eh
Two Electron Energy	2698.70337844	Eh
Potential Energy	-3550.53938855	Eh
Kinetic Energy	1772.82289743	Eh
Virial Ratio	2.00276034
Dispersion correction	-0.021350537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.80792	31.47122	-2.33670
y	0.92297	-2.10741	-1.18444
z	7.21061	-6.28447	0.92614
μ [Debye]			7.06272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71649113	Eh
Final Single Point Energy	-1777.73784166
CPCM Dielectric	-0.02643411	Eh
Nuclear Repulsion	2062.37591005	Eh
Dispersion correction	-0.021350537	Eh

Report data

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