etaconazole_RR_CONF1_gas

Title:	etaconazole_RR_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209690
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_CONF1_gas
Cl	-0.511171	1.197639	-2.291503
Cl	3.699766	2.616666	0.641259
O	-2.417284	-0.024383	-0.374304
O	-1.663732	-1.250758	1.317877
N	0.125253	-2.633666	-0.529547
N	1.286599	-2.393945	-1.146262
N	1.573970	-3.870300	0.516034
C	-1.303361	-0.730021	0.070815
C	-3.105465	0.492441	0.754981
C	-2.496813	-0.291789	1.931928
C	-1.061947	-1.905151	-0.881895
C	-0.059721	0.148952	0.193288
C	-2.952696	1.996972	0.896235
C	-3.536885	2.779250	-0.269409
C	0.357155	1.025141	-0.806169
C	0.748461	0.040665	1.320246
C	1.506174	1.788543	-0.672551
C	1.903034	0.787027	1.475944
C	0.317336	-3.511869	0.466852
C	2.270811	1.666502	0.473843
C	2.124338	-3.156312	-0.489312
H	-4.164741	0.247691	0.621666
H	-1.924243	0.368622	2.594900
H	-3.243122	-0.813943	2.531239
H	-0.941345	-1.547939	-1.901847
H	-1.928039	-2.567873	-0.848838
H	-3.450608	2.293129	1.825685
H	-1.895111	2.244524	1.025862
H	-3.419036	3.851219	-0.113859
H	-3.042005	2.524130	-1.204950
H	-4.603330	2.580356	-0.388470
H	0.474335	-0.656454	2.099634
H	1.803580	2.463216	-1.462420
H	2.510387	0.678067	2.363064
H	-0.475123	-3.855133	1.113041
H	3.170303	-3.205075	-0.747649

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	1.729151
Cl2	C20	1.724167
O3	C9	1.419854
O3	C8	1.391718
O4	C10	1.410923
O4	C8	1.398641
N5	C11	1.436777
N5	C19	1.341994
N5	N6	1.336611
N6	C21	1.309425
N7	C21	1.350335
N7	C19	1.307678
C8	C11	1.531949
C8	C12	1.527820
C9	C10	1.539701
C9	C13	1.518850
C9	H22	1.095327
C10	H23	1.097046
C10	H24	1.090319
C11	H26	1.091058
C11	H25	1.087404
C12	C15	1.392985
C12	C16	1.391013
C13	C14	1.520514
C13	H27	1.095218
C13	H28	1.093879
C14	H31	1.091347
C14	H29	1.089588
C14	H30	1.088682
C15	C17	1.385959
C16	C18	1.383596
C16	H32	1.081002
C17	C20	1.383395
C17	H33	1.080522
C18	C20	1.383092
C18	H34	1.080616
C19	H35	1.078602
C21	H36	1.078498

Total SCF energy

	Value	Units
Total Energy	-1777.70086292	Eh
Nuclear Repulsion	2080.62692694	Eh
Electronic Energy	-3858.32778986	Eh
One Electron Energy	-6574.79667711	Eh
Two Electron Energy	2716.46888725	Eh
Potential Energy	-3550.51519668	Eh
Kinetic Energy	1772.81433376	Eh
Virial Ratio	2.00275637
Dispersion correction	-0.022196442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.31087	22.78630	-1.52458
y	-1.16067	1.74102	0.58035
z	9.21187	-8.45527	0.75659
μ [Debye]			4.57070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70086292	Eh
Final Single Point Energy	-1777.72305936
Nuclear Repulsion	2080.62692694	Eh
Dispersion correction	-0.022196442	Eh

Report data

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