etaconazole_RS_CONF67_octanol

Title:	etaconazole_RS_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209383
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_CONF67_octanol
Cl	0.623398	-1.075704	2.572500
Cl	4.239790	-1.658855	-1.296902
O	-2.094446	0.265096	-0.771273
O	-1.981783	-0.885002	1.125623
N	-0.311113	2.309756	0.690117
N	-0.467417	2.929993	-0.479852
N	1.514946	3.447967	0.423845
C	-1.312878	0.074685	0.370039
C	-2.853832	-0.919706	-1.021610
C	-2.528159	-1.798514	0.193150
C	-1.280407	1.373028	1.189267
C	0.093000	-0.386137	-0.022101
C	-4.321689	-0.557355	-1.160684
C	-5.164051	-1.738639	-1.616312
C	1.006601	-0.909721	0.890743
C	0.520039	-0.249652	-1.339516
C	2.280147	-1.304287	0.509643
C	1.784882	-0.635363	-1.749290
C	0.878217	2.619538	1.213471
C	2.655506	-1.165993	-0.814944
C	0.648900	3.602801	-0.596746
H	-2.500724	-1.389963	-1.945862
H	-3.405003	-2.264608	0.643106
H	-1.810754	-2.587362	-0.055147
H	-1.023405	1.152635	2.223137
H	-2.270083	1.829808	1.181330
H	-4.415979	0.254991	-1.885636
H	-4.692384	-0.173945	-0.205127
H	-5.130254	-2.568437	-0.907666
H	-6.209841	-1.450149	-1.722879
H	-4.829200	-2.118681	-2.583251
H	-0.151968	0.173082	-2.072385
H	2.967023	-1.710216	1.239269
H	2.080432	-0.519273	-2.782724
H	1.224866	2.230270	2.158493
H	0.847072	4.233446	-1.449416

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	1.732830
Cl2	C20	1.727759
O3	C9	1.429368
O3	C8	1.396316
O4	C10	1.415110
O4	C8	1.392602
N5	C11	1.437408
N5	C19	1.335803
N5	N6	1.333399
N6	C21	1.308625
N7	C21	1.347448
N7	C19	1.309667
C8	C11	1.535540
C8	C12	1.530563
C9	C10	1.534278
C9	C13	1.518303
C9	H22	1.095476
C10	H24	1.094807
C10	H23	1.090211
C11	H26	1.090032
C11	H25	1.087893
C12	C15	1.393589
C12	C16	1.391608
C13	C14	1.520724
C13	H28	1.094307
C13	H27	1.092864
C14	H29	1.091735
C14	H31	1.091571
C14	H30	1.090073
C15	C17	1.386665
C16	C18	1.384383
C16	H32	1.080460
C17	C20	1.383673
C17	H33	1.081171
C18	C20	1.382952
C18	H34	1.081116
C19	H35	1.079241
C21	H36	1.078903

Solvation input


CPCM Dielectric	-0.02494884Eh
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	-1777.72583234	Eh
Nuclear Repulsion	2052.74294967	Eh
Electronic Energy	-3830.46878202	Eh
One Electron Energy	-6519.30706009	Eh
Two Electron Energy	2688.83827807	Eh
Potential Energy	-3550.53544067	Eh
Kinetic Energy	1772.80960833	Eh
Virial Ratio	2.00277313
Dispersion correction	-0.020970149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.97796	32.46280	-1.51516
y	-0.40501	-1.04339	-1.44841
z	-9.50421	9.45855	-0.04566
μ [Debye]			5.32911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72583234	Eh
Final Single Point Energy	-1777.74680249
CPCM Dielectric	-0.02494884	Eh
Nuclear Repulsion	2052.74294967	Eh
Dispersion correction	-0.020970149	Eh

Report data

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