etaconazole_RS_CONF2_gas

Title:	etaconazole_RS_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437846
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RS_CONF2_gas
Cl	0.267963	-0.657721	-2.699116
Cl	4.319933	-2.054781	0.461630
O	-2.078761	-0.484680	-0.940952
O	-1.880363	0.243495	1.156643
N	-0.282306	2.482155	0.210740
N	0.978276	2.705526	-0.172895
N	0.611155	3.583823	1.856965
C	-1.244615	0.239516	-0.087177
C	-2.965158	-1.290156	-0.177721
C	-2.531937	-1.004619	1.263514
C	-1.171384	1.685873	-0.589029
C	0.147028	-0.378976	0.017529
C	-4.404485	-0.905709	-0.482862
C	-5.409153	-1.867832	0.134852
C	0.882882	-0.794839	-1.089649
C	0.761214	-0.473760	1.262081
C	2.161795	-1.313922	-0.959045
C	2.037213	-0.984668	1.418552
C	-0.482159	3.008031	1.429473
C	2.729100	-1.409381	0.298702
C	1.474695	3.368990	0.841124
H	-2.802820	-2.342874	-0.435653
H	-3.365290	-0.900721	1.958925
H	-1.854908	-1.777018	1.645626
H	-2.174145	2.116144	-0.568466
H	-0.808411	1.709658	-1.613942
H	-4.535497	-0.886082	-1.567051
H	-4.588086	0.113203	-0.128327
H	-5.265531	-2.885465	-0.231789
H	-5.337604	-1.898594	1.223608
H	-6.429357	-1.574628	-0.109215
H	0.232244	-0.128204	2.139206
H	2.709718	-1.630779	-1.834756
H	2.487443	-1.043702	2.399124
H	-1.424199	2.947896	1.951436
H	2.495751	3.716196	0.847724

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	1.728384
Cl2	C20	1.724481
O3	C8	1.396134
O3	C9	1.420216
O4	C8	1.396882
O4	C10	1.412005
N5	N6	1.336465
N5	C19	1.342310
N5	C11	1.436717
N6	C21	1.309523
N7	C19	1.307525
N7	C21	1.350477
C8	C11	1.532699
C8	C12	1.526488
C9	H22	1.095946
C9	C13	1.520715
C9	C10	1.531787
C10	H23	1.090352
C10	H24	1.095891
C11	H26	1.087549
C11	H25	1.091369
C12	C16	1.391085
C12	C15	1.392934
C13	C14	1.522041
C13	H28	1.094343
C13	H27	1.092252
C14	H31	1.089199
C14	H30	1.091538
C14	H29	1.091160
C15	C17	1.386407
C16	H32	1.081003
C16	C18	1.383360
C17	C20	1.383067
C17	H33	1.080503
C18	C20	1.383168
C18	H34	1.080608
C19	H35	1.078657
C21	H36	1.078495

Total SCF energy

	Value	Units
Total Energy	-1777.70076611	Eh
Nuclear Repulsion	2044.36789774	Eh
Electronic Energy	-3822.06866385	Eh
One Electron Energy	-6502.28315830	Eh
Two Electron Energy	2680.21449445	Eh
Potential Energy	-3550.51006182	Eh
Kinetic Energy	1772.80929571	Eh
Virial Ratio	2.00275916
Dispersion correction	-0.020659327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.64161	32.96326	-1.67835
y	-0.25456	-0.70220	-0.95676
z	8.48905	-8.25320	0.23585
μ [Debye]			4.94695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70076611	Eh
Final Single Point Energy	-1777.72142544
Nuclear Repulsion	2044.36789774	Eh
Dispersion correction	-0.020659327	Eh

Report data

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