etaconazole_RR_CONF25_octanol

Title:	etaconazole_RR_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437929
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_RR_CONF25_octanol
Cl	-0.445401	1.103610	-2.390419
Cl	3.730005	2.609040	0.552096
O	-2.426502	0.019077	-0.449582
O	-1.680307	-1.118335	1.340115
N	0.134164	-2.575639	-0.521530
N	0.203364	-3.392594	0.530935
N	2.215987	-3.178800	-0.428008
C	-1.328041	-0.673599	0.061090
C	-3.292932	0.363336	0.628807
C	-3.035296	-0.782304	1.592925
C	-1.076583	-1.878536	-0.865269
C	-0.077303	0.197196	0.169349
C	-2.996771	1.738511	1.206020
C	-3.073956	2.852304	0.175080
C	0.385209	0.999346	-0.872003
C	0.693497	0.158324	1.328279
C	1.548029	1.747849	-0.762144
C	1.860996	0.889056	1.463482
C	1.342534	-2.450242	-1.077649
C	2.277350	1.684445	0.411245
C	1.466697	-3.731610	0.546290
H	-4.312602	0.339495	0.236915
H	-3.140173	-0.501097	2.641670
H	-3.691180	-1.636091	1.395010
H	-0.993968	-1.552891	-1.900547
H	-1.917281	-2.569788	-0.802329
H	-3.729823	1.919541	1.997341
H	-2.017117	1.744401	1.693556
H	-4.061237	2.898578	-0.289386
H	-2.885142	3.821769	0.637243
H	-2.340116	2.720710	-0.620119
H	0.379944	-0.461219	2.155721
H	1.878158	2.366049	-1.585509
H	2.433601	0.831260	2.378616
H	1.529451	-1.837878	-1.946261
H	1.863905	-4.410254	1.285244

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	1.733889
Cl2	C20	1.727693
O3	C8	1.395422
O3	C9	1.425531
O4	C8	1.399209
O4	C10	1.418741
N5	N6	1.334124
N5	C19	1.336095
N5	C11	1.438756
N6	C21	1.308120
N7	C19	1.309867
N7	C21	1.347698
C8	C11	1.540534
C8	C12	1.527858
C9	H22	1.092646
C9	C13	1.520524
C9	C10	1.519339
C10	H23	1.090845
C10	H24	1.094672
C11	H25	1.088426
C11	H26	1.090213
C12	C16	1.392394
C12	C15	1.393476
C13	H28	1.094280
C13	H27	1.093767
C13	C14	1.519648
C14	H30	1.090462
C14	H31	1.090037
C14	H29	1.092059
C15	C17	1.387255
C16	C18	1.383945
C16	H32	1.080189
C17	C20	1.383030
C17	H33	1.081243
C18	C20	1.383184
C18	H34	1.081058
C19	H35	1.079080
C21	H36	1.079067

Solvation input


CPCM Dielectric	-0.02467277Eh
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	-1777.72456639	Eh
Nuclear Repulsion	2080.50660172	Eh
Electronic Energy	-3858.23116812	Eh
One Electron Energy	-6574.89284242	Eh
Two Electron Energy	2716.66167430	Eh
Potential Energy	-3550.52937015	Eh
Kinetic Energy	1772.80480376	Eh
Virial Ratio	2.00277513
Dispersion correction	-0.022311285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.21619	22.24200	-1.97419
y	-1.70869	2.52306	0.81436
z	9.35238	-9.03515	0.31723
μ [Debye]			5.48773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72456639	Eh
Final Single Point Energy	-1777.74687768
CPCM Dielectric	-0.02467277	Eh
Nuclear Repulsion	2080.50660172	Eh
Dispersion correction	-0.022311285	Eh

Report data

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