etaconazole_RR_CONF51_water

Title:	etaconazole_RR_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209530
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_CONF51_water
Cl	0.395530	0.886743	-2.223907
Cl	2.781201	4.415671	0.971874
O	-1.336174	-0.690820	-0.384985
O	-0.559235	-1.305501	1.605920
N	0.036500	-3.115753	-0.536833
N	-0.456411	-3.395147	-1.746432
N	-1.054337	-4.976336	-0.270222
C	-0.163657	-0.831427	0.351573
C	-2.399000	-0.369791	0.509259
C	-1.847928	-0.782896	1.882059
C	0.744686	-1.891296	-0.275272
C	0.590839	0.492508	0.477847
C	-2.804410	1.091848	0.448697
C	-3.299004	1.532640	-0.918325
C	0.861303	1.318428	-0.612615
C	1.050147	0.913040	1.721852
C	1.532463	2.522933	-0.471002
C	1.722765	2.111546	1.893804
C	-0.337260	-4.057851	0.329836
C	1.952148	2.911313	0.789187
C	-1.091944	-4.516591	-1.535026
H	-3.250699	-0.992169	0.221948
H	-1.785322	0.069992	2.565824
H	-2.442105	-1.561144	2.359788
H	1.573663	-2.089613	0.403471
H	1.168463	-1.546938	-1.214438
H	-3.596789	1.232636	1.189699
H	-1.971869	1.723600	0.771887
H	-2.514828	1.460034	-1.671526
H	-4.141820	0.924378	-1.252239
H	-3.633914	2.569711	-0.892216
H	0.878803	0.293902	2.590991
H	1.723947	3.144934	-1.334060
H	2.058496	2.409531	2.876968
H	-0.050641	-4.051631	1.368722
H	-1.606379	-5.029717	-2.332452

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	1.731923
Cl2	C20	1.727367
O3	C9	1.425598
O3	C8	1.391792
O4	C10	1.417779
O4	C8	1.398075
N5	C11	1.438484
N5	N6	1.335722
N5	C19	1.333552
N6	C21	1.306228
N7	C21	1.346295
N7	C19	1.310681
C8	C11	1.530145
C8	C12	1.529056
C9	C10	1.535876
C9	C13	1.518030
C9	H22	1.093295
C10	H23	1.094930
C10	H24	1.089468
C11	H25	1.089598
C11	H26	1.086371
C12	C15	1.394418
C12	C16	1.391172
C13	C14	1.519102
C13	H27	1.093970
C13	H28	1.093932
C14	H30	1.091705
C14	H31	1.090120
C14	H29	1.089732
C15	C17	1.386125
C16	C18	1.385063
C16	H32	1.080784
C17	C20	1.383854
C17	H33	1.080935
C18	C20	1.382904
C18	H34	1.080797
C19	H35	1.077717
C21	H36	1.078809

Solvation input


CPCM Dielectric	-0.02912757Eh
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	-1777.71824692	Eh
Nuclear Repulsion	2045.53217341	Eh
Electronic Energy	-3823.25042034	Eh
One Electron Energy	-6504.65723125	Eh
Two Electron Energy	2681.40681092	Eh
Potential Energy	-3550.55003079	Eh
Kinetic Energy	1772.83178387	Eh
Virial Ratio	2.00275630
Dispersion correction	-0.021086611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.87360	20.91162	0.03802
y	-8.52922	9.84742	1.31820
z	6.97941	-5.02087	1.95854
μ [Debye]			6.00154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71824692	Eh
Final Single Point Energy	-1777.73933353
CPCM Dielectric	-0.02912757	Eh
Nuclear Repulsion	2045.53217341	Eh
Dispersion correction	-0.021086611	Eh

Report data

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