etaconazole_RS_CONF129_gas

Title:	etaconazole_RS_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209484
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_RS_CONF129_gas
Cl	1.181335	0.352048	-2.225795
Cl	4.095327	-3.717628	-0.404754
O	-1.252669	0.333953	-0.557746
O	-1.146120	-0.170570	1.602919
N	-0.804249	2.645198	0.915444
N	-1.425946	2.932014	2.062269
N	-2.284830	4.141134	0.378878
C	-0.378725	0.248938	0.516634
C	-2.180976	-0.726174	-0.416309
C	-2.230456	-0.929431	1.107973
C	0.204467	1.630859	0.828917
C	0.756380	-0.741625	0.247169
C	-3.499662	-0.378278	-1.082969
C	-4.159499	0.907936	-0.606460
C	1.487732	-0.764881	-0.939811
C	1.114676	-1.657190	1.232008
C	2.512638	-1.676129	-1.146159
C	2.134418	-2.575249	1.051141
C	-1.334791	3.369711	-0.080410
C	2.825867	-2.580937	-0.147241
C	-2.302032	3.833245	1.694223
H	-1.777136	-1.629338	-0.894001
H	-3.150728	-0.556234	1.561158
H	-2.124507	-1.986276	1.370986
H	0.919941	1.914829	0.058017
H	0.736848	1.587151	1.777816
H	-4.172463	-1.226788	-0.925635
H	-3.336695	-0.328700	-2.162320
H	-5.112914	1.048624	-1.114811
H	-4.366731	0.901698	0.464184
H	-3.547674	1.782960	-0.813729
H	0.578056	-1.650803	2.170455
H	3.059092	-1.675758	-2.078506
H	2.386503	-3.276476	1.833988
H	-0.998393	3.298762	-1.103287
H	-2.974477	4.294291	2.400732

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	1.730654
Cl2	C20	1.723342
O3	C9	1.416202
O3	C8	1.387551
O4	C10	1.413020
O4	C8	1.394596
N5	C11	1.433136
N5	C19	1.340940
N5	N6	1.335656
N6	C21	1.309657
N7	C21	1.351009
N7	C19	1.307139
C8	C11	1.532103
C8	C12	1.530454
C9	C10	1.538570
C9	C13	1.518025
C9	H22	1.098627
C10	H24	1.094222
C10	H23	1.091583
C11	H25	1.089417
C11	H26	1.088921
C12	C15	1.394395
C12	C16	1.391597
C13	C14	1.522101
C13	H27	1.094251
C13	H28	1.092710
C14	H30	1.090533
C14	H29	1.089594
C14	H31	1.087638
C15	C17	1.386861
C16	C18	1.383987
C16	H32	1.081057
C17	C20	1.383701
C17	H33	1.080686
C18	C20	1.383565
C18	H34	1.080794
C19	H35	1.079108
C21	H36	1.078842

Total SCF energy

	Value	Units
Total Energy	-1777.70015071	Eh
Nuclear Repulsion	2037.52878758	Eh
Electronic Energy	-3815.22893830	Eh
One Electron Energy	-6488.34575245	Eh
Two Electron Energy	2673.11681415	Eh
Potential Energy	-3550.51464379	Eh
Kinetic Energy	1772.81449308	Eh
Virial Ratio	2.00275588
Dispersion correction	-0.021196182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.57286	29.67014	0.09729
y	7.00580	-8.33299	-1.32719
z	5.94641	-6.11170	-0.16528
μ [Debye]			3.40849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70015071	Eh
Final Single Point Energy	-1777.72134689
Nuclear Repulsion	2037.52878758	Eh
Dispersion correction	-0.021196182	Eh

Report data

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