etaconazole_RS_CONF55_gas

Title:	etaconazole_RS_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437830
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_RS_CONF55_gas
Cl	1.258154	0.208834	-2.345794
Cl	4.121034	-3.729362	-0.188366
O	-1.182806	0.359701	-0.726119
O	-1.139161	-0.022108	1.466621
N	-0.750200	2.706166	0.809258
N	-1.172087	3.065784	2.025006
N	-2.338359	4.142084	0.439954
C	-0.338421	0.316343	0.382881
C	-2.356306	-0.398291	-0.467023
C	-2.146703	-0.878036	0.975829
C	0.260754	1.704548	0.632875
C	0.787389	-0.700933	0.191869
C	-3.590343	0.464823	-0.667421
C	-4.875615	-0.349466	-0.617716
C	1.533745	-0.815346	-0.979674
C	1.131446	-1.538259	1.249210
C	2.557086	-1.743995	-1.102131
C	2.147206	-2.472494	1.151688
C	-1.462236	3.353260	-0.125870
C	2.852870	-2.572467	-0.034529
C	-2.121294	3.926616	1.755850
H	-2.390388	-1.249494	-1.157228
H	-3.030396	-0.761556	1.604151
H	-1.831351	-1.927235	1.011814
H	0.901086	1.980580	-0.204705
H	0.874589	1.682165	1.531865
H	-3.513533	0.963442	-1.636387
H	-3.611389	1.256391	0.086822
H	-5.744194	0.288079	-0.775744
H	-4.890935	-1.121162	-1.389225
H	-5.014142	-0.845148	0.344850
H	0.586819	-1.455999	2.179643
H	3.117235	-1.814450	-2.023567
H	2.386559	-3.112161	1.989229
H	-1.304377	3.219472	-1.184330
H	-2.671626	4.428028	2.536433

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	1.729503
Cl2	C20	1.723459
O3	C9	1.420839
O3	C8	1.394542
O4	C8	1.389326
O4	C10	1.410188
N5	N6	1.336172
N5	C11	1.434008
N5	C19	1.341712
N6	C21	1.309378
N7	C21	1.350972
N7	C19	1.307666
C8	C11	1.532521
C8	C12	1.529308
C9	C10	1.534898
C9	H22	1.096399
C9	C13	1.519201
C10	H24	1.096157
C10	H23	1.090536
C11	H26	1.088796
C11	H25	1.089844
C12	C15	1.393790
C12	C16	1.391927
C13	H28	1.093575
C13	H27	1.092436
C13	C14	1.522321
C14	H29	1.088975
C14	H30	1.091318
C14	H31	1.091524
C15	C17	1.387304
C16	C18	1.383501
C16	H32	1.081245
C17	H33	1.080636
C17	C20	1.383339
C18	H34	1.080712
C18	C20	1.383859
C19	H35	1.078497
C21	H36	1.078698

Total SCF energy

	Value	Units
Total Energy	-1777.70142711	Eh
Nuclear Repulsion	2021.20002777	Eh
Electronic Energy	-3798.90145488	Eh
One Electron Energy	-6455.64375302	Eh
Two Electron Energy	2656.74229815	Eh
Potential Energy	-3550.51455490	Eh
Kinetic Energy	1772.81312779	Eh
Virial Ratio	2.00275737
Dispersion correction	-0.020423261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.79899	31.73090	-0.06809
y	6.20257	-7.45557	-1.25300
z	6.19943	-6.33427	-0.13484
μ [Debye]			3.20793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70142711	Eh
Final Single Point Energy	-1777.72185037
Nuclear Repulsion	2021.20002777	Eh
Dispersion correction	-0.020423261	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License