etaconazole_RR_CONF76_water

Title:	etaconazole_RR_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437861
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_CONF76_water
Cl	-0.535144	0.857731	-2.460490
Cl	3.640905	2.601746	0.347596
O	-2.503013	-0.038799	-0.420480
O	-1.786169	-1.092795	1.415887
N	0.108464	-2.586211	-0.437725
N	0.378012	-3.208853	0.711769
N	2.249765	-2.952455	-0.500834
C	-1.408853	-0.724714	0.121882
C	-3.368217	0.392792	0.634016
C	-2.633953	-0.059435	1.891390
C	-1.176014	-1.997331	-0.706305
C	-0.151578	0.146637	0.152925
C	-3.666438	1.879923	0.559960
C	-2.455338	2.797422	0.491783
C	0.303835	0.873982	-0.944125
C	0.630670	0.182866	1.303396
C	1.463247	1.632192	-0.895525
C	1.793052	0.930577	1.383049
C	1.233133	-2.426990	-1.135885
C	2.196841	1.655695	0.277014
C	1.665630	-3.412659	0.620346
H	-4.309828	-0.156788	0.538257
H	-2.054526	0.747198	2.353291
H	-3.302375	-0.475244	2.643079
H	-1.216286	-1.762720	-1.767403
H	-1.962893	-2.720452	-0.497167
H	-4.309406	2.066300	-0.303110
H	-4.272244	2.122902	1.437869
H	-2.776149	3.838955	0.517948
H	-1.768354	2.654563	1.326842
H	-1.894569	2.654809	-0.430800
H	0.329944	-0.384791	2.171925
H	1.787273	2.190048	-1.762843
H	2.370503	0.939038	2.296524
H	1.260768	-1.947802	-2.101663
H	2.211118	-3.921222	1.399294

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	1.733065
Cl2	C20	1.727806
O3	C9	1.430668
O3	C8	1.400651
O4	C8	1.397247
O4	C10	1.418687
N5	C19	1.333289
N5	N6	1.334794
N5	C11	1.438332
N6	C21	1.306849
N7	C21	1.345380
N7	C19	1.308795
C8	C11	1.536119
C8	C12	1.530019
C9	C13	1.518545
C9	C10	1.524678
C9	H22	1.094458
C10	H24	1.088449
C10	H23	1.095329
C11	H25	1.087471
C11	H26	1.088954
C12	C15	1.392821
C12	C16	1.391692
C13	H28	1.093967
C13	C14	1.520926
C13	H27	1.092261
C14	H31	1.089018
C14	H29	1.090135
C14	H30	1.090724
C15	C17	1.386175
C16	C18	1.384395
C16	H32	1.080284
C17	H33	1.080942
C17	C20	1.383315
C18	H34	1.080721
C18	C20	1.382807
C19	H35	1.078477
C21	H36	1.078403

Solvation input


CPCM Dielectric	-0.02884849Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.71648111	Eh
Nuclear Repulsion	2098.01555215	Eh
Electronic Energy	-3875.73203326	Eh
One Electron Energy	-6609.95826096	Eh
Two Electron Energy	2734.22622770	Eh
Potential Energy	-3550.55564827	Eh
Kinetic Energy	1772.83916716	Eh
Virial Ratio	2.00275113
Dispersion correction	-0.023187144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.64230	20.73472	-1.90757
y	0.41351	0.60621	1.01973
z	10.50793	-10.08343	0.42450
μ [Debye]			5.60285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71648111	Eh
Final Single Point Energy	-1777.73966826
CPCM Dielectric	-0.02884849	Eh
Nuclear Repulsion	2098.01555215	Eh
Dispersion correction	-0.023187144	Eh

Report data

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