etaconazole_RR_CONF71_gas

Title:	etaconazole_RR_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209643
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_CONF71_gas
Cl	2.382820	-0.597911	1.377322
Cl	2.940591	4.562497	0.192949
O	-1.672130	-0.135076	-0.544959
O	-0.523490	-1.102578	1.125203
N	-0.541342	-2.677867	-1.184226
N	-1.528905	-2.832955	-2.071825
N	-1.430020	-4.599260	-0.691794
C	-0.388344	-0.475092	-0.114599
C	-2.631583	-0.537294	0.422547
C	-1.769280	-0.719778	1.661787
C	0.227971	-1.468529	-1.112153
C	0.470754	0.782310	-0.016810
C	-3.723860	0.502582	0.553258
C	-4.529664	0.695028	-0.723274
C	1.707196	0.808034	0.627544
C	0.035974	1.966108	-0.604966
C	2.468223	1.965366	0.697052
C	0.779385	3.132151	-0.552728
C	-0.503142	-3.738138	-0.362402
C	1.995899	3.123491	0.106085
C	-2.029583	-3.997847	-1.742321
H	-3.069452	-1.496282	0.114567
H	-1.687398	0.213054	2.235610
H	-2.121955	-1.508820	2.325323
H	1.250138	-1.713439	-0.826546
H	0.252152	-1.018542	-2.103186
H	-4.389500	0.187206	1.362426
H	-3.280392	1.451149	0.869494
H	-5.322034	1.428361	-0.576147
H	-3.902569	1.042497	-1.543256
H	-4.997471	-0.237702	-1.040781
H	-0.915015	1.977349	-1.117310
H	3.419597	1.958348	1.209466
H	0.413445	4.036416	-1.017893
H	0.208935	-3.834026	0.442160
H	-2.853454	-4.435751	-2.283842

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	1.730698
Cl2	C20	1.723580
O3	C9	1.420703
O3	C8	1.396040
O4	C10	1.409415
O4	C8	1.396106
N5	C11	1.435108
N5	C19	1.342024
N5	N6	1.336849
N6	C21	1.310048
N7	C21	1.350844
N7	C19	1.307338
C8	C11	1.536839
C8	C12	1.525999
C9	C10	1.520718
C9	C13	1.513769
C9	H22	1.098289
C10	H23	1.098250
C10	H24	1.089609
C11	H25	1.089210
C11	H26	1.088678
C12	C15	1.394504
C12	C16	1.391524
C13	C14	1.521805
C13	H27	1.094208
C13	H28	1.093823
C14	H31	1.090706
C14	H29	1.089621
C14	H30	1.089198
C15	C17	1.386871
C16	C18	1.383852
C16	H32	1.080279
C17	C20	1.383324
C17	H33	1.080615
C18	C20	1.383480
C18	H34	1.080734
C19	H35	1.078688
C21	H36	1.078781

Total SCF energy

	Value	Units
Total Energy	-1777.70255843	Eh
Nuclear Repulsion	2021.88507599	Eh
Electronic Energy	-3799.58763442	Eh
One Electron Energy	-6457.04919677	Eh
Two Electron Energy	2657.46156235	Eh
Potential Energy	-3550.51743513	Eh
Kinetic Energy	1772.81487670	Eh
Virial Ratio	2.00275702
Dispersion correction	-0.020307720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.91658	31.60181	-0.31477
y	-7.28274	8.29162	1.00888
z	-3.73229	4.18717	0.45488
μ [Debye]			2.92454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70255843	Eh
Final Single Point Energy	-1777.72286615
Nuclear Repulsion	2021.88507599	Eh
Dispersion correction	-0.020307720	Eh

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