etaconazole_RS_CONF87_gas

Title:	etaconazole_RS_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209449
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_RS_CONF87_gas
Cl	1.233108	0.153168	-2.364730
Cl	4.044596	-3.769070	-0.113594
O	-1.204414	0.372881	-0.695133
O	-1.042996	0.144879	1.533345
N	-0.700981	2.791904	0.737289
N	-1.351375	3.416159	-0.248888
N	-2.207490	3.994771	1.742650
C	-0.308904	0.399864	0.362572
C	-2.348905	-0.358457	-0.301221
C	-2.399170	-0.071190	1.193523
C	0.307130	1.804267	0.474567
C	0.787821	-0.650944	0.212334
C	-3.552303	0.115649	-1.086878
C	-4.825512	-0.611723	-0.677004
C	1.516518	-0.819865	-0.964868
C	1.114207	-1.473886	1.285986
C	2.514899	-1.777109	-1.070570
C	2.108363	-2.433183	1.205201
C	-1.231105	3.143384	1.919353
C	2.803194	-2.580322	0.017952
C	-2.240444	4.127648	0.398408
H	-2.188557	-1.433667	-0.474443
H	-2.997386	0.822163	1.412419
H	-2.789353	-0.904205	1.780365
H	0.828617	2.076558	-0.440538
H	1.029538	1.809281	1.292265
H	-3.362908	-0.041015	-2.150809
H	-3.662068	1.193796	-0.944781
H	-5.089109	-0.423034	0.365139
H	-5.669227	-0.285664	-1.283456
H	-4.731487	-1.691432	-0.803946
H	0.571081	-1.365851	2.213497
H	3.059802	-1.890458	-1.996765
H	2.335883	-3.059173	2.056164
H	-0.872117	2.762987	2.862840
H	-2.934458	4.773950	-0.115709

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	1.728215
Cl2	C20	1.723805
O3	C9	1.414172
O3	C8	1.386148
O4	C10	1.414699
O4	C8	1.405211
N5	C11	1.435527
N5	C19	1.342328
N5	N6	1.336133
N6	C21	1.309829
N7	C21	1.351195
N7	C19	1.307445
C8	C11	1.537657
C8	C12	1.526294
C9	C10	1.522928
C9	C13	1.513341
C9	H22	1.100815
C10	H23	1.097204
C10	H24	1.091119
C11	H26	1.091113
C11	H25	1.087892
C12	C15	1.394754
C12	C16	1.391578
C13	C14	1.522540
C13	H28	1.092996
C13	H27	1.091954
C14	H29	1.091398
C14	H31	1.091204
C14	H30	1.089015
C15	C17	1.387175
C16	C18	1.383880
C16	H32	1.080247
C17	C20	1.383165
C17	H33	1.080557
C18	C20	1.383474
C18	H34	1.080633
C19	H35	1.078769
C21	H36	1.078739

Total SCF energy

	Value	Units
Total Energy	-1777.70158060	Eh
Nuclear Repulsion	2019.58390123	Eh
Electronic Energy	-3797.28548183	Eh
One Electron Energy	-6452.55271910	Eh
Two Electron Energy	2655.26723728	Eh
Potential Energy	-3550.51201204	Eh
Kinetic Energy	1772.81043145	Eh
Virial Ratio	2.00275898
Dispersion correction	-0.020248980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.82545	31.68610	-0.13935
y	6.72903	-7.79669	-1.06766
z	7.02029	-6.59629	0.42400
μ [Debye]			2.94134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7015806	Eh
Final Single Point Energy	-1777.72182958
Nuclear Repulsion	2019.58390123	Eh
Dispersion correction	-0.020248980	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License