etaconazole_RR_CONF81_gas

Title:	etaconazole_RR_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209638
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_CONF81_gas
Cl	2.356394	-0.410632	1.553573
Cl	2.732543	4.632074	-0.113153
O	-1.625077	-0.357357	-0.571034
O	-0.493242	-1.105770	1.204659
N	-0.353970	-2.855858	-1.006500
N	0.020611	-3.891006	-0.249647
N	-1.847634	-4.388361	-1.385778
C	-0.333576	-0.582797	-0.070244
C	-2.565805	-0.409522	0.498451
C	-1.665243	-0.529577	1.724913
C	0.358863	-1.610891	-0.971381
C	0.459562	0.724647	-0.058157
C	-3.469630	0.806204	0.502505
C	-4.328671	0.927741	-0.747332
C	1.656785	0.878246	0.641324
C	0.007344	1.817530	-0.791506
C	2.355703	2.076779	0.629747
C	0.689964	3.020912	-0.822589
C	-1.476077	-3.168326	-1.673946
C	1.864220	3.143325	-0.101082
C	-0.900015	-4.784887	-0.508475
H	-3.168976	-1.318016	0.375026
H	-1.465937	0.454652	2.171160
H	-2.066304	-1.186087	2.496005
H	1.367337	-1.816075	-0.619434
H	0.429977	-1.198487	-1.978996
H	-4.115157	0.737089	1.383772
H	-2.863389	1.706861	0.637157
H	-3.718547	1.031714	-1.644190
H	-4.962621	0.049778	-0.879625
H	-4.981233	1.798213	-0.689088
H	-0.910361	1.726739	-1.354643
H	3.276388	2.170757	1.187624
H	0.310655	3.852091	-1.399835
H	-1.969838	-2.490008	-2.351527
H	-0.884776	-5.763888	-0.056007

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	1.727095
Cl2	C20	1.723515
O3	C9	1.425303
O3	C8	1.403420
O4	C10	1.405791
O4	C8	1.387217
N5	C11	1.435029
N5	C19	1.342477
N5	N6	1.335915
N6	C21	1.309033
N7	C21	1.350879
N7	C19	1.307509
C8	C11	1.532481
C8	C12	1.529256
C9	C10	1.526314
C9	C13	1.514895
C9	H22	1.097456
C10	H23	1.098893
C10	H24	1.089237
C11	H26	1.091065
C11	H25	1.087652
C12	C15	1.395066
C12	C16	1.391652
C13	C14	1.521452
C13	H27	1.094584
C13	H28	1.094003
C14	H30	1.090969
C14	H29	1.089686
C14	H31	1.089473
C15	C17	1.387480
C16	C18	1.383859
C16	H32	1.080532
C17	C20	1.383180
C17	H33	1.080611
C18	C20	1.383631
C18	H34	1.080716
C19	H35	1.078439
C21	H36	1.078611

Total SCF energy

	Value	Units
Total Energy	-1777.70133011	Eh
Nuclear Repulsion	2022.05258574	Eh
Electronic Energy	-3799.75391585	Eh
One Electron Energy	-6457.35302497	Eh
Two Electron Energy	2657.59910912	Eh
Potential Energy	-3550.51641232	Eh
Kinetic Energy	1772.81508221	Eh
Virial Ratio	2.00275621
Dispersion correction	-0.020320312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.06930	30.39300	-0.67630
y	-5.90101	7.33627	1.43526
z	-4.50891	4.51137	0.00246
μ [Debye]			4.03286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70133011	Eh
Final Single Point Energy	-1777.72165042
Nuclear Repulsion	2022.05258574	Eh
Dispersion correction	-0.020320312	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License