etaconazole_RR_CONF87_gas

Title:	etaconazole_RR_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209634
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_CONF87_gas
Cl	0.182000	0.983482	-2.320882
Cl	2.885860	4.451665	0.683165
O	-1.360690	-0.611884	-0.394474
O	-0.469519	-1.213562	1.569241
N	0.008962	-3.078603	-0.504830
N	0.166504	-4.056326	0.392346
N	-1.396537	-4.619525	-1.114189
C	-0.152263	-0.761919	0.292385
C	-2.452136	-0.706487	0.510165
C	-1.764304	-0.748046	1.872536
C	0.710370	-1.832791	-0.388322
C	0.607729	0.561887	0.349548
C	-3.435272	0.437415	0.315656
C	-2.814987	1.827730	0.296317
C	0.794845	1.391492	-0.754490
C	1.178873	0.966982	1.551995
C	1.490790	2.587008	-0.658508
C	1.878882	2.154641	1.673690
C	-0.934199	-3.428649	-1.393344
C	2.025191	2.963548	0.560877
C	-0.690945	-4.958674	-0.013382
H	-2.968992	-1.656473	0.327670
H	-1.734183	0.238613	2.351345
H	-2.232835	-1.450115	2.561567
H	1.612532	-2.006423	0.195858
H	1.009637	-1.491275	-1.378731
H	-3.982587	0.275518	-0.615607
H	-4.182074	0.364648	1.112716
H	-3.593567	2.586333	0.222806
H	-2.238139	2.046196	1.195685
H	-2.153315	1.953540	-0.558675
H	1.070354	0.334151	2.421743
H	1.613797	3.214225	-1.529908
H	2.306142	2.444227	2.623270
H	-1.237365	-2.795550	-2.212389
H	-0.808973	-5.901114	0.498246

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	1.730790
Cl2	C20	1.723426
O3	C9	1.420766
O3	C8	1.398064
O4	C10	1.408957
O4	C8	1.391041
N5	C11	1.434432
N5	C19	1.342215
N5	N6	1.336296
N6	C21	1.309223
N7	C21	1.350799
N7	C19	1.307620
C8	C11	1.534361
C8	C12	1.527520
C9	C10	1.526727
C9	C13	1.520823
C9	H22	1.096776
C10	H23	1.097115
C10	H24	1.089581
C11	H26	1.089543
C11	H25	1.088720
C12	C15	1.393613
C12	C16	1.391469
C13	C14	1.522532
C13	H28	1.094675
C13	H27	1.092252
C14	H30	1.090570
C14	H29	1.089527
C14	H31	1.088416
C15	C17	1.386654
C16	C18	1.383964
C16	H32	1.081070
C17	C20	1.383570
C17	H33	1.080680
C18	C20	1.383506
C18	H34	1.080793
C19	H35	1.078684
C21	H36	1.078836

Total SCF energy

	Value	Units
Total Energy	-1777.70066245	Eh
Nuclear Repulsion	2046.88842554	Eh
Electronic Energy	-3824.58908799	Eh
One Electron Energy	-6506.98641452	Eh
Two Electron Energy	2682.39732653	Eh
Potential Energy	-3550.51396171	Eh
Kinetic Energy	1772.81329927	Eh
Virial Ratio	2.00275684
Dispersion correction	-0.021645335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.65734	20.35690	-0.30043
y	-9.20131	10.36169	1.16038
z	8.92768	-8.35872	0.56896
μ [Debye]			3.37251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70066245	Eh
Final Single Point Energy	-1777.72230778
Nuclear Repulsion	2046.88842554	Eh
Dispersion correction	-0.021645335	Eh

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