etaconazole_RR_CONF17_water

Title:	etaconazole_RR_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209558
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_CONF17_water
Cl	-0.501990	0.837463	-2.353145
Cl	3.645676	2.540763	0.523983
O	-2.492401	-0.068933	-0.314836
O	-1.789431	-1.164481	1.484456
N	0.108840	-2.591220	-0.519736
N	0.503091	-3.182946	0.610223
N	2.241966	-2.912562	-0.784731
C	-1.403733	-0.777883	0.197019
C	-3.142948	0.597541	0.768125
C	-2.570530	-0.102106	2.010107
C	-1.208109	-2.032944	-0.666812
C	-0.133813	0.075153	0.248440
C	-2.903613	2.095404	0.762206
C	-3.420269	2.790322	-0.486214
C	0.322555	0.832361	-0.828421
C	0.647510	0.078597	1.399889
C	1.479008	1.593203	-0.755022
C	1.806682	0.828319	1.504073
C	1.155904	-2.422910	-1.327805
C	2.207972	1.588635	0.421153
C	1.780785	-3.359225	0.397724
H	-4.213390	0.400825	0.663045
H	-1.959076	0.579812	2.611037
H	-3.341509	-0.525769	2.652051
H	-1.346791	-1.785935	-1.716847
H	-1.955780	-2.779083	-0.400651
H	-3.406335	2.501845	1.644808
H	-1.837876	2.302552	0.896538
H	-2.898821	2.448338	-1.379749
H	-4.487158	2.610869	-0.631089
H	-3.276384	3.868583	-0.415889
H	0.348009	-0.516592	2.250139
H	1.804973	2.175207	-1.605609
H	2.382562	0.811683	2.418506
H	1.078027	-1.963569	-2.300868
H	2.411684	-3.837393	1.130388

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	1.733402
Cl2	C20	1.727459
O3	C9	1.428357
O3	C8	1.396354
O4	C10	1.419530
O4	C8	1.398469
N5	C11	1.437935
N5	N6	1.335058
N5	C19	1.333284
N6	C21	1.307185
N7	C21	1.345509
N7	C19	1.309282
C8	C11	1.536116
C8	C12	1.530690
C9	C10	1.536127
C9	C13	1.516875
C9	H22	1.093428
C10	H23	1.095447
C10	H24	1.089032
C11	H26	1.089301
C11	H25	1.087575
C12	C15	1.393293
C12	C16	1.391514
C13	C14	1.519341
C13	H27	1.094034
C13	H28	1.093961
C14	H30	1.091533
C14	H31	1.090090
C14	H29	1.089617
C15	C17	1.386236
C16	C18	1.384419
C16	H32	1.080220
C17	C20	1.383762
C17	H33	1.080963
C18	C20	1.382689
C18	H34	1.080788
C19	H35	1.078847
C21	H36	1.078645

Solvation input


CPCM Dielectric	-0.02843950Eh
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	-1777.71684815	Eh
Nuclear Repulsion	2097.02186401	Eh
Electronic Energy	-3874.73871216	Eh
One Electron Energy	-6607.91147955	Eh
Two Electron Energy	2733.17276739	Eh
Potential Energy	-3550.55127000	Eh
Kinetic Energy	1772.83442185	Eh
Virial Ratio	2.00275402
Dispersion correction	-0.022798605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.59506	21.82824	-1.76682
y	1.08833	-0.00621	1.08212
z	8.14172	-7.61518	0.52654
μ [Debye]			5.43366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71684815	Eh
Final Single Point Energy	-1777.73964675
CPCM Dielectric	-0.0284395	Eh
Nuclear Repulsion	2097.02186401	Eh
Dispersion correction	-0.022798605	Eh

Report data

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