etaconazole_RR_CONF66_water

Title:	etaconazole_RR_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209517
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_RR_CONF66_water
Cl	0.607146	0.068044	2.939761
Cl	3.731665	2.689368	-0.483778
O	-2.098075	-0.449665	-0.628019
O	-2.001854	-0.210568	1.606423
N	0.004144	-2.504984	-0.390109
N	1.331167	-2.512386	-0.231241
N	0.793645	-2.959563	-2.363467
C	-1.256336	-0.587792	0.486069
C	-3.363266	0.071419	-0.210668
C	-3.029996	0.652310	1.150274
C	-0.877402	-2.066863	0.661410
C	-0.013947	0.275188	0.282006
C	-3.930869	1.030907	-1.238693
C	-3.075639	2.244465	-1.569689
C	0.864870	0.600868	1.312346
C	0.326055	0.700856	-0.998862
C	2.010980	1.349456	1.089049
C	1.469538	1.437294	-1.254582
C	-0.297118	-2.760418	-1.664549
C	2.301350	1.762280	-0.198680
C	1.754517	-2.791956	-1.435076
H	-4.065409	-0.761629	-0.088317
H	-2.678275	1.688008	1.095843
H	-3.863408	0.604763	1.849202
H	-1.782538	-2.674204	0.651072
H	-0.373239	-2.232725	1.610548
H	-4.142109	0.470788	-2.152478
H	-4.903914	1.355480	-0.860342
H	-2.904326	2.883998	-0.703654
H	-2.103683	1.964008	-1.973871
H	-3.574121	2.854677	-2.323038
H	-0.314162	0.450159	-1.831729
H	2.668633	1.597590	1.910208
H	1.699830	1.749385	-2.263372
H	-1.308946	-2.810810	-2.032621
H	2.806544	-2.887039	-1.653261

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	1.731705
Cl2	C20	1.728171
O3	C9	1.430531
O3	C8	1.403138
O4	C10	1.417641
O4	C8	1.397601
N5	C11	1.440405
N5	N6	1.336519
N5	C19	1.334242
N6	C21	1.306370
N7	C21	1.346580
N7	C19	1.310690
C8	C11	1.536876
C8	C12	1.526403
C9	C10	1.516795
C9	C13	1.516452
C9	H22	1.096332
C10	H23	1.095144
C10	H24	1.088732
C11	H25	1.090065
C11	H26	1.087453
C12	C15	1.392834
C12	C16	1.391911
C13	C14	1.521085
C13	H28	1.093304
C13	H27	1.092410
C14	H31	1.090127
C14	H29	1.090123
C14	H30	1.089366
C15	C17	1.387016
C16	C18	1.383939
C16	H32	1.079997
C17	C20	1.383107
C17	H33	1.080916
C18	C20	1.382916
C18	H34	1.080783
C19	H35	1.077874
C21	H36	1.078613

Solvation input


CPCM Dielectric	-0.02732977Eh
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	-1777.71593817	Eh
Nuclear Repulsion	2073.00889430	Eh
Electronic Energy	-3850.72483247	Eh
One Electron Energy	-6560.09769227	Eh
Two Electron Energy	2709.37285980	Eh
Potential Energy	-3550.54190327	Eh
Kinetic Energy	1772.82596509	Eh
Virial Ratio	2.00275829
Dispersion correction	-0.021943024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.43818	26.69892	-2.73926
y	0.13776	0.53538	0.67314
z	-11.83465	11.90114	0.06649
μ [Debye]			7.17178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71593817	Eh
Final Single Point Energy	-1777.7378812
CPCM Dielectric	-0.02732977	Eh
Nuclear Repulsion	2073.0088943	Eh
Dispersion correction	-0.021943024	Eh

Report data

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