etaconazole_RR_CONF84_octanol

Title:	etaconazole_RR_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209571
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_CONF84_octanol
Cl	0.618138	-0.180024	2.982358
Cl	4.019925	2.596421	-0.029240
O	-1.992776	-0.095522	-0.689517
O	-1.975587	-0.049565	1.561681
N	-0.154279	-2.346919	-0.619932
N	-0.704949	-2.604775	-1.807431
N	1.519515	-2.841897	-1.908963
C	-1.218490	-0.387077	0.433407
C	-3.301835	0.283664	-0.274594
C	-3.039525	0.781782	1.132527
C	-0.940700	-1.901050	0.499316
C	0.084551	0.403195	0.357903
C	-3.882563	1.306520	-1.224358
C	-4.091084	0.773235	-2.633526
C	0.961556	0.522276	1.435501
C	0.474038	0.985963	-0.844693
C	2.168189	1.197526	1.327104
C	1.674034	1.662673	-0.981840
C	1.173098	-2.487174	-0.696879
C	2.513873	1.762341	0.112572
C	0.332469	-2.899763	-2.546231
H	-3.950454	-0.602828	-0.245983
H	-2.747599	1.839379	1.139551
H	-3.884868	0.647506	1.806480
H	-1.885056	-2.444962	0.502570
H	-0.409699	-2.158148	1.414343
H	-4.841517	1.629942	-0.809605
H	-3.237321	2.189293	-1.244116
H	-4.553335	1.529457	-3.268682
H	-3.148997	0.483989	-3.100033
H	-4.745463	-0.100591	-2.636855
H	-0.174851	0.909299	-1.705006
H	2.826984	1.276334	2.180765
H	1.945078	2.101212	-1.932115
H	1.832419	-2.331377	0.143232
H	0.231460	-3.172856	-3.585303

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	1.733184
Cl2	C20	1.727424
O3	C9	1.424633
O3	C8	1.394805
O4	C10	1.416783
O4	C8	1.400040
N5	C11	1.438740
N5	C19	1.336982
N5	N6	1.334122
N6	C21	1.307318
N7	C21	1.348531
N7	C19	1.309573
C8	C11	1.540657
C8	C12	1.525827
C9	C10	1.515559
C9	C13	1.511797
C9	H22	1.098814
C10	H23	1.097170
C10	H24	1.089425
C11	H25	1.089798
C11	H26	1.088731
C12	C15	1.394466
C12	C16	1.391961
C13	C14	1.521062
C13	H27	1.093716
C13	H28	1.093625
C14	H31	1.091694
C14	H29	1.090399
C14	H30	1.090330
C15	C17	1.386966
C16	C18	1.384462
C16	H32	1.080311
C17	C20	1.383330
C17	H33	1.081184
C18	C20	1.383113
C18	H34	1.081112
C19	H35	1.079242
C21	H36	1.079098

Solvation input


CPCM Dielectric	-0.02295212Eh
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	-1777.72513735	Eh
Nuclear Repulsion	2047.41140190	Eh
Electronic Energy	-3825.13653925	Eh
One Electron Energy	-6508.58289242	Eh
Two Electron Energy	2683.44635317	Eh
Potential Energy	-3550.53201227	Eh
Kinetic Energy	1772.80687492	Eh
Virial Ratio	2.00277428
Dispersion correction	-0.020700341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.30215	29.58925	-1.71290
y	-1.60596	2.48689	0.88093
z	-14.60009	15.29701	0.69692
μ [Debye]			5.20650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72513735	Eh
Final Single Point Energy	-1777.74583769
CPCM Dielectric	-0.02295212	Eh
Nuclear Repulsion	2047.4114019	Eh
Dispersion correction	-0.020700341	Eh

Report data

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