etaconazole_RS_CONF26_octanol

Title:	etaconazole_RS_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209415
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_CONF26_octanol
Cl	0.682817	-0.118406	2.158921
Cl	4.199836	-2.206605	-1.234082
O	-2.095879	-0.157620	-1.387279
O	-1.865282	0.028515	0.810279
N	-0.289246	2.486134	0.366684
N	1.017321	2.629796	0.131814
N	0.482464	3.476122	2.133149
C	-1.236581	0.320542	-0.391719
C	-2.851646	-1.247739	-0.854498
C	-2.460201	-1.243649	0.631056
C	-1.160168	1.839147	-0.576821
C	0.138313	-0.342022	-0.525228
C	-4.327746	-1.012157	-1.119163
C	-5.175153	-2.223264	-0.761114
C	1.031767	-0.556924	0.522201
C	0.557576	-0.713644	-1.801164
C	2.275974	-1.135954	0.310198
C	1.795996	-1.281057	-2.042103
C	-0.592962	2.990739	1.565259
C	2.647932	-1.492173	-0.972573
C	1.439045	3.224063	1.217588
H	-2.532558	-2.178590	-1.335528
H	-3.311127	-1.322901	1.307907
H	-1.757498	-2.048725	0.869336
H	-2.162117	2.255056	-0.466261
H	-0.807424	2.069927	-1.581170
H	-4.462282	-0.777547	-2.178084
H	-4.662042	-0.136191	-0.555126
H	-4.872293	-3.103984	-1.330239
H	-5.106205	-2.476581	0.298491
H	-6.226933	-2.038444	-0.979606
H	-0.103015	-0.556488	-2.642592
H	2.945736	-1.299306	1.142914
H	2.083877	-1.552997	-3.048192
H	-1.593587	2.989777	1.967731
H	2.474908	3.495828	1.350164

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	1.730005
Cl2	C20	1.728354
O3	C9	1.429475
O3	C8	1.399347
O4	C10	1.415786
O4	C8	1.387568
N5	C11	1.437810
N5	C19	1.335459
N5	N6	1.335260
N6	C21	1.307635
N7	C21	1.347899
N7	C19	1.309441
C8	C12	1.532041
C8	C11	1.531752
C9	C10	1.536267
C9	C13	1.518031
C9	H22	1.095304
C10	H24	1.094859
C10	H23	1.090176
C11	H25	1.090461
C11	H26	1.089222
C12	C16	1.393520
C12	C15	1.393395
C13	C14	1.520881
C13	H28	1.094170
C13	H27	1.092911
C14	H30	1.091644
C14	H29	1.091465
C14	H31	1.090018
C15	C17	1.388622
C16	C18	1.383363
C16	H32	1.081240
C17	C20	1.382297
C17	H33	1.081055
C18	C20	1.383568
C18	H34	1.081222
C19	H35	1.078534
C21	H36	1.079094

Solvation input


CPCM Dielectric	-0.02455483Eh
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	-1777.72444498	Eh
Nuclear Repulsion	2058.02348335	Eh
Electronic Energy	-3835.74792832	Eh
One Electron Energy	-6530.17387562	Eh
Two Electron Energy	2694.42594729	Eh
Potential Energy	-3550.52868788	Eh
Kinetic Energy	1772.80424290	Eh
Virial Ratio	2.00277538
Dispersion correction	-0.020866197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.88118	32.67611	-2.20506
y	-2.91391	1.66006	-1.25385
z	-7.81671	6.65144	-1.16527
μ [Debye]			7.09535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72444498	Eh
Final Single Point Energy	-1777.74531117
CPCM Dielectric	-0.02455483	Eh
Nuclear Repulsion	2058.02348335	Eh
Dispersion correction	-0.020866197	Eh

Report data

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