etaconazole_RR_CONF113_gas

Title:	etaconazole_RR_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209687
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_CONF113_gas
Cl	2.105560	-0.154990	1.936838
Cl	2.768663	4.622473	-0.315967
O	-1.499758	-0.427519	-0.758967
O	-0.620551	-0.973195	1.234175
N	-0.211553	-2.924782	-0.813405
N	-0.139791	-3.854373	0.143209
N	-1.654807	-4.439135	-1.403695
C	-0.292990	-0.586024	-0.060016
C	-2.592492	-0.715870	0.108237
C	-1.948804	-0.578327	1.478856
C	0.529268	-1.698331	-0.730114
C	0.492305	0.722918	-0.092490
C	-3.780673	0.182680	-0.184817
C	-3.529175	1.681243	-0.099287
C	1.561550	0.988850	0.762422
C	0.177375	1.694858	-1.037734
C	2.260015	2.186535	0.699765
C	0.863585	2.893093	-1.123431
C	-1.126696	-3.287460	-1.725834
C	1.902059	3.134260	-0.241363
C	-1.016632	-4.742546	-0.252122
H	-2.902394	-1.758141	-0.044382
H	-1.995505	0.447843	1.862707
H	-2.379940	-1.248184	2.222131
H	1.445286	-1.890335	-0.175170
H	0.803199	-1.377536	-1.736167
H	-4.160628	-0.066173	-1.178238
H	-4.575544	-0.102171	0.510673
H	-4.446059	2.227779	-0.316075
H	-3.196332	1.994959	0.889336
H	-2.778089	2.006471	-0.815863
H	-0.633092	1.511611	-1.728031
H	3.078002	2.371013	1.381366
H	0.591363	3.629132	-1.866451
H	-1.363209	-2.691779	-2.593465
H	-1.199783	-5.647591	0.305434

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	1.727301
Cl2	C20	1.723759
O3	C9	1.424520
O3	C8	1.403547
O4	C10	1.407141
O4	C8	1.390010
N5	C11	1.435247
N5	C19	1.342218
N5	N6	1.335814
N6	C21	1.309194
N7	C21	1.351091
N7	C19	1.307299
C8	C11	1.536999
C8	C12	1.526785
C9	C10	1.520476
C9	C13	1.518238
C9	H22	1.098026
C10	H23	1.096607
C10	H24	1.089516
C11	H26	1.090913
C11	H25	1.088080
C12	C15	1.394589
C12	C16	1.391882
C13	C14	1.521926
C13	H28	1.093922
C13	H27	1.092327
C14	H30	1.089301
C14	H29	1.089208
C14	H31	1.087835
C15	C17	1.387886
C16	C18	1.383472
C16	H32	1.080253
C17	C20	1.382764
C17	H33	1.080609
C18	C20	1.383703
C18	H34	1.080711
C19	H35	1.078683
C21	H36	1.078666

Total SCF energy

	Value	Units
Total Energy	-1777.69904513	Eh
Nuclear Repulsion	2029.90769555	Eh
Electronic Energy	-3807.60674068	Eh
One Electron Energy	-6473.13401266	Eh
Two Electron Energy	2665.52727197	Eh
Potential Energy	-3550.51570018	Eh
Kinetic Energy	1772.81665504	Eh
Virial Ratio	2.00275403
Dispersion correction	-0.020845769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.13770	28.47780	-0.65990
y	-6.66219	7.81629	1.15410
z	-5.35354	5.09231	-0.26123
μ [Debye]			3.44378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.69904513	Eh
Final Single Point Energy	-1777.7198909
Nuclear Repulsion	2029.90769555	Eh
Dispersion correction	-0.020845769	Eh

Report data

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