etaconazole_RR_CONF81_water

Title:	etaconazole_RR_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437858
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_CONF81_water
Cl	2.367608	-0.428933	1.530029
Cl	2.714492	4.630715	-0.093138
O	-1.625790	-0.379566	-0.576665
O	-0.493392	-1.121726	1.201107
N	-0.333828	-2.865588	-1.014267
N	0.006728	-3.881147	-0.216357
N	-1.842369	-4.385712	-1.384383
C	-0.334154	-0.594676	-0.079143
C	-2.566676	-0.409887	0.500478
C	-1.665668	-0.524638	1.722722
C	0.364637	-1.608240	-0.988171
C	0.453811	0.715704	-0.060097
C	-3.459098	0.811869	0.499216
C	-4.322382	0.931818	-0.746340
C	1.654191	0.869515	0.632672
C	-0.007956	1.813330	-0.780214
C	2.353276	2.067286	0.630008
C	0.670578	3.020077	-0.804143
C	-1.440376	-3.176603	-1.690561
C	1.848826	3.135989	-0.089303
C	-0.919160	-4.763974	-0.480347
H	-3.177014	-1.313631	0.386932
H	-1.449638	0.458710	2.159072
H	-2.073617	-1.167168	2.500883
H	1.385376	-1.795328	-0.664465
H	0.410465	-1.204043	-1.998858
H	-4.099793	0.746408	1.383276
H	-2.848454	1.710234	0.627187
H	-3.719686	1.046151	-1.647692
H	-4.953810	0.051602	-0.878141
H	-4.978678	1.799410	-0.680779
H	-0.926782	1.732498	-1.342628
H	3.278159	2.159605	1.181801
H	0.279024	3.851696	-1.372546
H	-1.901340	-2.513521	-2.403973
H	-0.927245	-5.730425	-0.001424

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	1.732103
Cl2	C20	1.727310
O3	C9	1.430532
O3	C8	1.400758
O4	C8	1.393621
O4	C10	1.415213
N5	N6	1.335664
N5	C11	1.438561
N5	C19	1.333624
N6	C21	1.306271
N7	C21	1.346357
N7	C19	1.310453
C8	C12	1.529166
C8	C11	1.530344
C9	H22	1.096430
C9	C10	1.522782
C9	C13	1.512979
C10	H24	1.088486
C10	H23	1.097289
C11	H26	1.089479
C11	H25	1.087058
C12	C15	1.394453
C12	C16	1.391611
C13	H28	1.093765
C13	H27	1.093772
C13	C14	1.520216
C14	H30	1.091262
C14	H29	1.090298
C14	H31	1.089834
C15	C17	1.386861
C16	C18	1.384637
C16	H32	1.080317
C17	C20	1.383475
C17	H33	1.080929
C18	C20	1.383004
C18	H34	1.080734
C19	H35	1.077554
C21	H36	1.078638

Solvation input


CPCM Dielectric	-0.02867777Eh
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	-1777.71921931	Eh
Nuclear Repulsion	2023.31409018	Eh
Electronic Energy	-3801.03330949	Eh
One Electron Energy	-6460.08780945	Eh
Two Electron Energy	2659.05449996	Eh
Potential Energy	-3550.55280249	Eh
Kinetic Energy	1772.83358318	Eh
Virial Ratio	2.00275583
Dispersion correction	-0.020335869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.02907	30.06494	-0.96413
y	-5.75243	7.74796	1.99553
z	-4.53987	4.26888	-0.27098
μ [Debye]			5.67517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71921931	Eh
Final Single Point Energy	-1777.73955518
CPCM Dielectric	-0.02867777	Eh
Nuclear Repulsion	2023.31409018	Eh
Dispersion correction	-0.020335869	Eh

Report data

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