etaconazole_RR_CONF61_water

Title:	etaconazole_RR_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209520
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_CONF61_water
Cl	0.435723	0.098575	2.969753
Cl	3.698922	2.848862	-0.213648
O	-2.017000	-0.515547	-0.779429
O	-2.057829	-0.158778	1.445825
N	0.007454	-2.535701	-0.464165
N	-0.506388	-3.067281	-1.576283
N	1.724187	-2.897034	-1.748672
C	-1.243706	-0.576659	0.384707
C	-3.245196	0.157291	-0.496364
C	-3.401458	-0.124695	0.986524
C	-0.817337	-2.041875	0.607445
C	-0.018276	0.323711	0.278250
C	-3.194371	1.635617	-0.845898
C	-2.993107	1.897438	-2.329621
C	0.785772	0.656129	1.367798
C	0.385555	0.784305	-0.971136
C	1.925226	1.434036	1.226323
C	1.517889	1.561703	-1.141977
C	1.331948	-2.432594	-0.589205
C	2.278978	1.883259	-0.033220
C	0.557767	-3.269903	-2.307044
H	-4.025146	-0.334565	-1.081981
H	-3.934896	0.657220	1.526562
H	-3.905282	-1.079511	1.166695
H	-1.698601	-2.676103	0.690523
H	-0.258323	-2.133904	1.536582
H	-4.143003	2.075813	-0.529238
H	-2.415643	2.134177	-0.261328
H	-2.975155	2.967006	-2.536269
H	-2.056756	1.481180	-2.699159
H	-3.801659	1.463060	-2.918905
H	-0.195219	0.526834	-1.844428
H	2.526629	1.680164	2.089985
H	1.797176	1.903986	-2.128085
H	1.968084	-2.039766	0.188261
H	0.491408	-3.713035	-3.287975

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	1.731953
Cl2	C20	1.726611
O3	C9	1.428741
O3	C8	1.398903
O4	C10	1.420372
O4	C8	1.401211
N5	C11	1.439615
N5	N6	1.335446
N5	C19	1.334373
N6	C21	1.306711
N7	C21	1.345863
N7	C19	1.309168
C8	C11	1.542161
C8	C12	1.524361
C9	C13	1.519936
C9	C10	1.517528
C9	H22	1.092333
C10	H24	1.094520
C10	H23	1.089765
C11	H25	1.088932
C11	H26	1.088238
C12	C15	1.394313
C12	C16	1.391471
C13	C14	1.520030
C13	H28	1.093939
C13	H27	1.092680
C14	H31	1.090732
C14	H29	1.089496
C14	H30	1.089304
C15	C17	1.386907
C16	C18	1.384093
C16	H32	1.079921
C17	C20	1.383254
C17	H33	1.080822
C18	C20	1.382750
C18	H34	1.080541
C19	H35	1.078627
C21	H36	1.078423

Solvation input


CPCM Dielectric	-0.02874808Eh
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	-1777.71603833	Eh
Nuclear Repulsion	2065.21299766	Eh
Electronic Energy	-3842.92903599	Eh
One Electron Energy	-6544.23411174	Eh
Two Electron Energy	2701.30507576	Eh
Potential Energy	-3550.55148057	Eh
Kinetic Energy	1772.83544224	Eh
Virial Ratio	2.00275299
Dispersion correction	-0.021638567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.90432	25.12413	-1.78020
y	-1.28932	2.07392	0.78460
z	-13.13095	13.81230	0.68135
μ [Debye]			5.23940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71603833	Eh
Final Single Point Energy	-1777.73767689
CPCM Dielectric	-0.02874808	Eh
Nuclear Repulsion	2065.21299766	Eh
Dispersion correction	-0.021638567	Eh

Report data

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