etaconazole_RR_CONF42_gas

Title:	etaconazole_RR_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209667
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_CONF42_gas
Cl	0.312003	0.988119	-2.323653
Cl	2.879718	4.407555	0.850630
O	-1.386140	-0.613483	-0.474440
O	-0.558895	-1.216410	1.522333
N	0.013011	-3.093509	-0.495636
N	-0.679070	-3.463235	-1.576958
N	-0.865505	-5.009107	0.037633
C	-0.207183	-0.758825	0.243036
C	-2.464455	-0.485270	0.434508
C	-1.968109	-1.304798	1.621673
C	0.676877	-1.822714	-0.426288
C	0.567492	0.552888	0.365833
C	-2.787637	0.962344	0.778174
C	-3.134210	1.805636	-0.439118
C	0.834847	1.381478	-0.722950
C	1.062948	0.951426	1.604003
C	1.540911	2.567106	-0.579542
C	1.773489	2.126847	1.771163
C	-0.114010	-4.026576	0.461163
C	2.004346	2.933690	0.670905
C	-1.184678	-4.615417	-1.214949
H	-3.332643	-0.949771	-0.040724
H	-2.287425	-0.898384	2.583848
H	-2.287983	-2.349620	1.560230
H	1.596072	-1.928066	0.151955
H	0.945945	-1.527446	-1.437725
H	-3.634753	0.951259	1.471160
H	-1.955299	1.415814	1.324677
H	-2.304191	1.855957	-1.141671
H	-3.993783	1.397052	-0.973041
H	-3.383911	2.824781	-0.145770
H	0.879640	0.328545	2.467508
H	1.725456	3.194255	-1.439991
H	2.140568	2.410529	2.747271
H	0.357164	-3.948259	1.428483
H	-1.802267	-5.198745	-1.879709

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	1.729262
Cl2	C20	1.723617
O3	C9	1.416117
O3	C8	1.387745
O4	C10	1.415473
O4	C8	1.403455
N5	C11	1.435426
N5	C19	1.342465
N5	N6	1.336013
N6	C21	1.309280
N7	C21	1.351231
N7	C19	1.307474
C8	C11	1.536690
C8	C12	1.528330
C9	C10	1.525564
C9	C13	1.522544
C9	H22	1.093324
C10	H24	1.094417
C10	H23	1.092207
C11	H25	1.091047
C11	H26	1.087468
C12	C15	1.394091
C12	C16	1.391896
C13	C14	1.520873
C13	H27	1.094513
C13	H28	1.094115
C14	H30	1.091275
C14	H31	1.089523
C14	H29	1.088597
C15	C17	1.387374
C16	C18	1.383628
C16	H32	1.080381
C17	C20	1.383031
C17	H33	1.080623
C18	C20	1.383784
C18	H34	1.080745
C19	H35	1.078817
C21	H36	1.078700

Total SCF energy

	Value	Units
Total Energy	-1777.70031013	Eh
Nuclear Repulsion	2046.64605232	Eh
Electronic Energy	-3824.34636245	Eh
One Electron Energy	-6506.61634673	Eh
Two Electron Energy	2682.26998428	Eh
Potential Energy	-3550.51058269	Eh
Kinetic Energy	1772.81027256	Eh
Virial Ratio	2.00275835
Dispersion correction	-0.021495775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.66610	20.54388	-0.12221
y	-9.63270	10.50985	0.87715
z	8.32770	-7.31640	1.01130
μ [Debye]			3.41686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70031013	Eh
Final Single Point Energy	-1777.7218059
Nuclear Repulsion	2046.64605232	Eh
Dispersion correction	-0.021495775	Eh

Report data

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