etaconazole_RR_CONF22_octanol

Title:	etaconazole_RR_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209617
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_CONF22_octanol
Cl	-0.441944	1.213001	-2.382078
Cl	3.725481	2.695479	0.585889
O	-2.383964	0.028130	-0.477223
O	-1.614096	-1.152686	1.275393
N	0.138327	-2.610765	-0.533365
N	0.039587	-3.561403	0.398958
N	2.170317	-3.316972	-0.247791
C	-1.273433	-0.661501	0.011141
C	-3.271893	0.295574	0.606395
C	-2.983149	-0.880685	1.524303
C	-0.999118	-1.834830	-0.950054
C	-0.039730	0.229086	0.143796
C	-3.025557	1.653709	1.244302
C	-3.124420	2.806142	0.257826
C	0.403235	1.071547	-0.874353
C	0.734440	0.170821	1.299426
C	1.553339	1.836401	-0.746225
C	1.888686	0.919191	1.453007
C	1.415184	-2.471996	-0.904334
C	2.287954	1.751129	0.422820
C	1.278502	-3.958542	0.534184
H	-4.286587	0.254227	0.203425
H	-3.109084	-0.648178	2.582393
H	-3.604466	-1.749036	1.282937
H	-0.812768	-1.470179	-1.958568
H	-1.872010	-2.485899	-0.989002
H	-3.772826	1.780162	2.032538
H	-2.051921	1.667861	1.743392
H	-2.381775	2.723740	-0.536224
H	-4.109916	2.845186	-0.211896
H	-2.963932	3.760776	0.759813
H	0.433942	-0.477926	2.109187
H	1.869157	2.484751	-1.551833
H	2.464090	0.845963	2.365168
H	1.737109	-1.763298	-1.651898
H	1.549916	-4.746299	1.219916

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	1.734235
Cl2	C20	1.727678
O3	C9	1.426244
O3	C8	1.395482
O4	C10	1.417832
O4	C8	1.398445
N5	C11	1.438571
N5	C19	1.336876
N5	N6	1.335174
N6	C21	1.308020
N7	C21	1.348492
N7	C19	1.309679
C8	C11	1.541378
C8	C12	1.527339
C9	C13	1.520571
C9	C10	1.519708
C9	H22	1.092565
C10	H24	1.094681
C10	H23	1.090630
C11	H26	1.089655
C11	H25	1.088484
C12	C15	1.393767
C12	C16	1.392198
C13	C14	1.520201
C13	H28	1.094193
C13	H27	1.093489
C14	H30	1.092413
C14	H31	1.090446
C14	H29	1.090333
C15	C17	1.387140
C16	C18	1.384171
C16	H32	1.080224
C17	C20	1.383328
C17	H33	1.081251
C18	C20	1.383048
C18	H34	1.080967
C19	H35	1.079231
C21	H36	1.079099

Solvation input


CPCM Dielectric	-0.02406316Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.72442580	Eh
Nuclear Repulsion	2073.24441160	Eh
Electronic Energy	-3850.96883740	Eh
One Electron Energy	-6560.25128723	Eh
Two Electron Energy	2709.28244983	Eh
Potential Energy	-3550.52126159	Eh
Kinetic Energy	1772.79683579	Eh
Virial Ratio	2.00277956
Dispersion correction	-0.022082961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.15288	22.30271	-1.85017
y	-2.54360	3.41968	0.87608
z	9.37967	-9.06739	0.31228
μ [Debye]			5.26353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7244258	Eh
Final Single Point Energy	-1777.74650876
CPCM Dielectric	-0.02406316	Eh
Nuclear Repulsion	2073.2444116	Eh
Dispersion correction	-0.022082961	Eh

Report data

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