etaconazole_RS_CONF63_octanol

Title:	etaconazole_RS_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437785
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_CONF63_octanol
Cl	1.171075	0.364416	-2.162858
Cl	4.258641	-3.606208	-0.404025
O	-1.268429	0.184656	-0.534747
O	-1.156887	-0.313014	1.638577
N	-0.899836	2.519422	0.927073
N	-1.650764	2.731891	2.009848
N	-2.331534	4.029417	0.315547
C	-0.401327	0.131965	0.557660
C	-2.451354	-0.564075	-0.250519
C	-2.140793	-1.183872	1.109797
C	0.139109	1.528513	0.891581
C	0.772672	-0.808784	0.278416
C	-3.672732	0.336579	-0.241925
C	-3.919257	1.044684	-1.563662
C	1.517365	-0.770077	-0.899807
C	1.158896	-1.733943	1.243329
C	2.589354	-1.622618	-1.116590
C	2.219496	-2.603164	1.050743
C	-1.322409	3.291550	-0.076962
C	2.926794	-2.538853	-0.136061
C	-2.491703	3.646801	1.598652
H	-2.565619	-1.337200	-1.016660
H	-2.993626	-1.196236	1.788309
H	-1.759040	-2.206182	1.015189
H	0.875761	1.841107	0.154318
H	0.640860	1.502943	1.858184
H	-3.584422	1.063506	0.571067
H	-4.536315	-0.289978	-0.000214
H	-3.075773	1.669925	-1.854968
H	-4.097770	0.329547	-2.369563
H	-4.796155	1.689676	-1.499052
H	0.619601	-1.782875	2.179195
H	3.149446	-1.570090	-2.039909
H	2.486228	-3.313731	1.820643
H	-0.865260	3.288093	-1.053887
H	-3.246979	4.059480	2.249573

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	1.732711
Cl2	C20	1.727677
O3	C9	1.428529
O3	C8	1.395706
O4	C8	1.391854
O4	C10	1.416359
N5	C11	1.436164
N5	N6	1.334705
N5	C19	1.335229
N6	C21	1.308939
N7	C19	1.310284
N7	C21	1.348483
C8	C12	1.530117
C8	C11	1.534249
C9	C13	1.517569
C9	H22	1.094418
C9	C10	1.526780
C10	H24	1.095356
C10	H23	1.089888
C11	H26	1.089371
C11	H25	1.088085
C12	C15	1.394373
C12	C16	1.391454
C13	C14	1.519597
C13	H28	1.093971
C13	H27	1.094156
C14	H31	1.090477
C14	H29	1.089610
C14	H30	1.092137
C15	C17	1.386716
C16	C18	1.384741
C16	H32	1.081239
C17	H33	1.081194
C17	C20	1.383759
C18	H34	1.081109
C18	C20	1.383080
C19	H35	1.078601
C21	H36	1.079094

Solvation input


CPCM Dielectric	-0.02385529Eh
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	-1777.72649437	Eh
Nuclear Repulsion	2040.45285774	Eh
Electronic Energy	-3818.17935211	Eh
One Electron Energy	-6494.46692177	Eh
Two Electron Energy	2676.28756966	Eh
Potential Energy	-3550.52645363	Eh
Kinetic Energy	1772.79995926	Eh
Virial Ratio	2.00277896
Dispersion correction	-0.021441169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.64556	29.81709	0.17153
y	8.10392	-9.67721	-1.57329
z	5.05211	-4.99688	0.05523
μ [Debye]			4.02514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72649437	Eh
Final Single Point Energy	-1777.74793554
CPCM Dielectric	-0.02385529	Eh
Nuclear Repulsion	2040.45285774	Eh
Dispersion correction	-0.021441169	Eh

Report data

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