etaconazole_RS_CONF2_octanol

Title:	etaconazole_RS_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437807
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RS_CONF2_octanol
Cl	0.358611	-0.573501	-2.669991
Cl	4.445652	-1.806830	0.519676
O	-2.034898	-0.619234	-0.929209
O	-1.888309	0.113341	1.179187
N	-0.305184	2.408746	0.184727
N	0.927754	2.631984	-0.274738
N	0.670140	3.547240	1.751503
C	-1.248967	0.144885	-0.059574
C	-3.003790	-1.358463	-0.183628
C	-2.547738	-1.140142	1.254226
C	-1.238903	1.597872	-0.552875
C	0.170866	-0.409575	0.051870
C	-4.402673	-0.844368	-0.482509
C	-5.485333	-1.720952	0.128339
C	0.956825	-0.728663	-1.052649
C	0.760918	-0.531174	1.305943
C	2.267062	-1.161944	-0.919709
C	2.066056	-0.962335	1.470478
C	-0.443746	2.954237	1.396250
C	2.810307	-1.274277	0.347692
C	1.473758	3.320602	0.693088
H	-2.926831	-2.412618	-0.466498
H	-3.361313	-1.058308	1.974302
H	-1.867096	-1.929772	1.590594
H	-2.240711	2.016712	-0.452909
H	-0.959595	1.644054	-1.602556
H	-4.536102	-0.807407	-1.566822
H	-4.503448	0.182849	-0.117974
H	-5.433710	-2.743560	-0.250116
H	-5.413904	-1.768592	1.216634
H	-6.476047	-1.333749	-0.110432
H	0.194230	-0.276035	2.190282
H	2.853821	-1.402374	-1.795261
H	2.489657	-1.044088	2.461737
H	-1.358449	2.902619	1.965246
H	2.491452	3.674127	0.635332

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	1.731396
Cl2	C20	1.728451
O3	C8	1.399225
O3	C9	1.428671
O4	C8	1.394375
O4	C10	1.418343
N5	N6	1.334571
N5	C19	1.335870
N5	C11	1.439932
N6	C21	1.307288
N7	C21	1.348113
N7	C19	1.310954
C8	C11	1.534477
C8	C12	1.528323
C9	C13	1.520032
C9	H22	1.094158
C9	C10	1.524163
C10	H24	1.095414
C10	H23	1.089546
C11	H26	1.087187
C11	H25	1.090431
C12	C16	1.391275
C12	C15	1.392663
C13	H28	1.094631
C13	H27	1.093117
C13	C14	1.521081
C14	H30	1.091677
C14	H31	1.090161
C14	H29	1.091614
C15	C17	1.386408
C16	H32	1.080873
C16	C18	1.384325
C17	C20	1.383488
C17	H33	1.081057
C18	C20	1.382702
C18	H34	1.081072
C19	H35	1.078472
C21	H36	1.078896

Solvation input


CPCM Dielectric	-0.02392333Eh
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	-1777.72613179	Eh
Nuclear Repulsion	2047.46265769	Eh
Electronic Energy	-3825.18878948	Eh
One Electron Energy	-6508.89370107	Eh
Two Electron Energy	2683.70491159	Eh
Potential Energy	-3550.53192645	Eh
Kinetic Energy	1772.80579465	Eh
Virial Ratio	2.00277545
Dispersion correction	-0.020771332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.62421	33.31493	-2.30927
y	-0.78322	-0.42058	-1.20380
z	8.30514	-7.75089	0.55425
μ [Debye]			6.76761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72613179	Eh
Final Single Point Energy	-1777.74690312
CPCM Dielectric	-0.02392333	Eh
Nuclear Repulsion	2047.46265769	Eh
Dispersion correction	-0.020771332	Eh

Report data

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