etaconazole_RR_CONF45_water

Title:	etaconazole_RR_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437873
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_CONF45_water
Cl	1.821041	-0.280177	1.970452
Cl	2.916354	4.530751	-0.038380
O	-1.451943	-0.379242	-1.142210
O	-0.866443	-0.887664	0.967359
N	-0.149437	-2.942086	-0.816603
N	-0.925301	-3.390280	-1.808157
N	-1.020522	-4.779087	-0.047207
C	-0.354809	-0.545824	-0.292707
C	-2.638785	-0.250296	-0.363398
C	-2.272840	-1.061160	0.868716
C	0.520952	-1.671502	-0.867207
C	0.477601	0.728426	-0.191963
C	-2.997446	1.200600	-0.074979
C	-4.377955	1.322798	0.553933
C	1.458942	0.924700	0.778642
C	0.296776	1.741944	-1.127436
C	2.211054	2.088152	0.834428
C	1.033184	2.914084	-1.095959
C	-0.228743	-3.771394	0.224863
C	1.984933	3.077448	-0.106025
C	-1.417164	-4.489549	-1.300732
H	-3.445461	-0.721903	-0.928867
H	-2.733700	-0.696100	1.786948
H	-2.533409	-2.117878	0.752748
H	1.451530	-1.756370	-0.310010
H	0.779620	-1.448837	-1.900789
H	-2.248537	1.654830	0.579942
H	-2.976674	1.759309	-1.013481
H	-5.149792	0.918338	-0.102855
H	-4.443406	0.793089	1.505518
H	-4.623738	2.366240	0.748092
H	-0.441750	1.622309	-1.906454
H	2.961460	2.215607	1.601780
H	0.860036	3.682633	-1.835682
H	0.315125	-3.614062	1.142241
H	-2.088146	-5.117744	-1.865049

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	1.732990
Cl2	C20	1.727487
O3	C9	1.425401
O3	C8	1.397536
O4	C10	1.420487
O4	C8	1.402280
N5	C11	1.437486
N5	C19	1.333676
N5	N6	1.336421
N6	C21	1.306829
N7	C21	1.346285
N7	C19	1.310107
C8	C12	1.525375
C8	C11	1.537582
C9	C13	1.522144
C9	H22	1.092197
C9	C10	1.519711
C10	H23	1.090326
C10	H24	1.094531
C11	H26	1.088476
C11	H25	1.087955
C12	C16	1.391052
C12	C15	1.394140
C13	C14	1.521929
C13	H28	1.092416
C13	H27	1.093669
C14	H30	1.091050
C14	H31	1.089439
C14	H29	1.091188
C15	C17	1.386508
C16	H32	1.080094
C16	C18	1.384630
C17	H33	1.080825
C17	C20	1.383578
C18	C20	1.382926
C18	H34	1.080665
C19	H35	1.078020
C21	H36	1.078564

Solvation input


CPCM Dielectric	-0.02668018Eh
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	-1777.71788802	Eh
Nuclear Repulsion	2029.07525563	Eh
Electronic Energy	-3806.79314365	Eh
One Electron Energy	-6471.58584540	Eh
Two Electron Energy	2664.79270175	Eh
Potential Energy	-3550.54053239	Eh
Kinetic Energy	1772.82264437	Eh
Virial Ratio	2.00276127
Dispersion correction	-0.020732276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.26256	28.78613	-0.47643
y	-6.24673	7.63518	1.38844
z	-4.26847	4.29846	0.02999
μ [Debye]			3.73191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71788802	Eh
Final Single Point Energy	-1777.7386203
CPCM Dielectric	-0.02668018	Eh
Nuclear Repulsion	2029.07525563	Eh
Dispersion correction	-0.020732276	Eh

Report data

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