etaconazole_RR_CONF67_water

Title:	etaconazole_RR_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209516
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RR_CONF67_water
Cl	0.724594	0.892539	-2.302217
Cl	3.348941	4.232076	0.912721
O	-1.234160	-0.416352	-0.556930
O	-0.683040	-1.025546	1.530977
N	-0.138467	-2.994650	-0.451496
N	-0.626730	-3.263005	-1.665991
N	-1.477853	-4.679708	-0.147007
C	-0.149294	-0.659778	0.291182
C	-2.454969	-0.488676	0.175650
C	-1.977852	-0.457814	1.618671
C	0.688848	-1.842987	-0.206244
C	0.726574	0.584188	0.415199
C	-3.375856	0.652129	-0.201380
C	-4.696636	0.574263	0.550765
C	1.149523	1.331381	-0.683058
C	1.165109	0.994522	1.670262
C	1.952221	2.453002	-0.539915
C	1.967752	2.109670	1.843186
C	-0.665647	-3.835528	0.440312
C	2.350563	2.834265	0.729126
C	-1.414375	-4.278266	-1.430826
H	-2.944892	-1.446967	-0.043528
H	-1.934815	0.566572	2.009639
H	-2.577558	-1.065273	2.293876
H	1.442454	-2.091197	0.540959
H	1.209421	-1.601443	-1.129605
H	-2.877210	1.602069	0.010100
H	-3.565011	0.623098	-1.276589
H	-4.558754	0.658989	1.630310
H	-5.363107	1.380962	0.247126
H	-5.211769	-0.367989	0.356493
H	0.875775	0.433033	2.546974
H	2.260650	3.016813	-1.409149
H	2.285301	2.401407	2.834145
H	-0.413517	-3.818864	1.488045
H	-1.966109	-4.757153	-2.224502

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	1.730556
Cl2	C20	1.727525
O3	C9	1.425580
O3	C8	1.398386
O4	C10	1.416527
O4	C8	1.398486
N5	C11	1.439071
N5	N6	1.336194
N5	C19	1.334285
N6	C21	1.306309
N7	C21	1.346617
N7	C19	1.310443
C8	C11	1.532938
C8	C12	1.526426
C9	C10	1.520165
C9	C13	1.513810
C9	H22	1.098356
C10	H23	1.097303
C10	H24	1.088373
C11	H25	1.089882
C11	H26	1.087168
C12	C15	1.394041
C12	C16	1.391355
C13	C14	1.521921
C13	H27	1.093507
C13	H28	1.092107
C14	H29	1.091608
C14	H31	1.091303
C14	H30	1.089561
C15	C17	1.386668
C16	C18	1.384808
C16	H32	1.080559
C17	C20	1.383656
C17	H33	1.081008
C18	C20	1.383008
C18	H34	1.080716
C19	H35	1.077772
C21	H36	1.078733

Solvation input


CPCM Dielectric	-0.02806266Eh
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	-1777.71904515	Eh
Nuclear Repulsion	2022.30076890	Eh
Electronic Energy	-3800.01981404	Eh
One Electron Energy	-6458.23996054	Eh
Two Electron Energy	2658.22014650	Eh
Potential Energy	-3550.54637667	Eh
Kinetic Energy	1772.82733153	Eh
Virial Ratio	2.00275927
Dispersion correction	-0.020087741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.47209	27.37958	-0.09251
y	-11.16909	12.18681	1.01771
z	9.30084	-7.49576	1.80508
μ [Debye]			5.27239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71904515	Eh
Final Single Point Energy	-1777.73913289
CPCM Dielectric	-0.02806266	Eh
Nuclear Repulsion	2022.3007689	Eh
Dispersion correction	-0.020087741	Eh

Report data

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