etaconazole_RR_CONF40_water

Title:	etaconazole_RR_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437874
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_CONF40_water
Cl	-0.223927	1.012830	-2.540529
Cl	3.842388	2.474711	0.570582
O	-2.346072	0.083555	-0.706113
O	-1.775782	-0.970200	1.198352
N	0.124009	-2.584862	-0.465151
N	0.123636	-3.334001	0.640489
N	2.208867	-3.124861	-0.166005
C	-1.313541	-0.618209	-0.077132
C	-3.265301	0.530199	0.287287
C	-3.133889	-0.572403	1.323833
C	-1.047205	-1.880930	-0.916749
C	-0.038462	0.208546	0.070569
C	-2.933910	1.924876	0.797082
C	-4.055693	2.493570	1.652857
C	0.513939	0.946201	-0.974432
C	0.666422	0.184483	1.271170
C	1.700849	1.649653	-0.829305
C	1.855599	0.871240	1.442612
C	1.371748	-2.457753	-0.919698
C	2.361343	1.605023	0.384794
C	1.388612	-3.636040	0.770741
H	-4.256579	0.532499	-0.171800
H	-3.308128	-0.241743	2.348148
H	-3.805278	-1.409612	1.110965
H	-0.894479	-1.616624	-1.961662
H	-1.909465	-2.545391	-0.867277
H	-2.001004	1.911308	1.368141
H	-2.765384	2.576197	-0.063609
H	-4.989810	2.555509	1.091989
H	-4.243618	1.886660	2.540023
H	-3.810264	3.498185	1.996036
H	0.282851	-0.384579	2.104826
H	2.101364	2.219294	-1.656221
H	2.374367	0.828824	2.389757
H	1.618672	-1.897158	-1.807731
H	1.736680	-4.261440	1.577753

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	1.732497
Cl2	C20	1.727533
O3	C9	1.425243
O3	C8	1.397931
O4	C8	1.401579
O4	C10	1.420719
N5	N6	1.335533
N5	C19	1.334025
N5	C11	1.439168
N6	C21	1.307041
N7	C19	1.309143
N7	C21	1.345963
C8	C11	1.539596
C8	C12	1.526816
C9	C13	1.521458
C9	H22	1.092428
C9	C10	1.519022
C10	H23	1.090374
C10	H24	1.094073
C11	H25	1.088589
C11	H26	1.089701
C12	C16	1.392438
C12	C15	1.393309
C13	H27	1.093895
C13	H28	1.092433
C13	C14	1.521237
C14	H31	1.089614
C14	H30	1.091201
C14	H29	1.091322
C15	C17	1.387322
C16	C18	1.383896
C16	H32	1.079787
C17	C20	1.382852
C17	H33	1.081061
C18	C20	1.383182
C18	H34	1.080742
C19	H35	1.078815
C21	H36	1.078677

Solvation input


CPCM Dielectric	-0.02804827Eh
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	-1777.71586978	Eh
Nuclear Repulsion	2069.12367927	Eh
Electronic Energy	-3846.83954905	Eh
One Electron Energy	-6552.14624579	Eh
Two Electron Energy	2705.30669673	Eh
Potential Energy	-3550.54495609	Eh
Kinetic Energy	1772.82908631	Eh
Virial Ratio	2.00275649
Dispersion correction	-0.021741581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.34964	25.32143	-2.02821
y	-1.36860	2.29203	0.92343
z	12.04316	-11.95041	0.09275
μ [Debye]			5.66939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71586978	Eh
Final Single Point Energy	-1777.73761136
CPCM Dielectric	-0.02804827	Eh
Nuclear Repulsion	2069.12367927	Eh
Dispersion correction	-0.021741581	Eh

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