etaconazole_RR_CONF48_gas

Title:	etaconazole_RR_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209662
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_CONF48_gas
Cl	0.532626	0.975642	-2.348260
Cl	3.328428	4.267018	0.770081
O	-1.276516	-0.418468	-0.515362
O	-0.597164	-1.040997	1.527800
N	-0.135209	-2.995681	-0.477987
N	-0.181516	-3.951503	0.454681
N	-1.616071	-4.409360	-1.208259
C	-0.143679	-0.657756	0.269317
C	-2.447371	-0.483205	0.286763
C	-1.878483	-0.482412	1.700918
C	0.670751	-1.819788	-0.313940
C	0.723257	0.596748	0.354698
C	-3.372886	0.675895	-0.021253
C	-4.658299	0.604186	0.791957
C	1.061902	1.375649	-0.750506
C	1.241992	0.981945	1.586893
C	1.860577	2.502973	-0.629000
C	2.039616	2.103082	1.734402
C	-1.003336	-3.281835	-1.460990
C	2.340340	2.862877	0.617810
C	-1.076354	-4.778029	-0.025752
H	-2.963100	-1.431988	0.085251
H	-1.820696	0.537974	2.105808
H	-2.436825	-1.104627	2.399105
H	1.497572	-2.063631	0.351618
H	1.087403	-1.532311	-1.278956
H	-2.849658	1.615888	0.175402
H	-3.610603	0.668683	-1.086929
H	-5.329289	1.421784	0.532452
H	-5.194360	-0.328433	0.610217
H	-4.469842	0.671855	1.864785
H	1.013928	0.387294	2.460363
H	2.104109	3.091134	-1.502156
H	2.422283	2.378982	2.706617
H	-1.143653	-2.650432	-2.324121
H	-1.347802	-5.684515	0.491738

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	1.730016
Cl2	C20	1.723693
O3	C9	1.420738
O3	C8	1.398678
O4	C10	1.408462
O4	C8	1.391511
N5	C11	1.434994
N5	C19	1.342320
N5	N6	1.336267
N6	C21	1.309464
N7	C21	1.351123
N7	C19	1.307910
C8	C11	1.534211
C8	C12	1.527301
C9	C10	1.524293
C9	C13	1.514914
C9	H22	1.098532
C10	H23	1.099301
C10	H24	1.089203
C11	H26	1.089724
C11	H25	1.089064
C12	C15	1.393859
C12	C16	1.391319
C13	C14	1.522741
C13	H27	1.093630
C13	H28	1.091891
C14	H31	1.091355
C14	H30	1.090949
C14	H29	1.089053
C15	C17	1.386905
C16	C18	1.383803
C16	H32	1.081005
C17	C20	1.383560
C17	H33	1.080575
C18	C20	1.383655
C18	H34	1.080628
C19	H35	1.078589
C21	H36	1.078516

Total SCF energy

	Value	Units
Total Energy	-1777.70195016	Eh
Nuclear Repulsion	2019.75950477	Eh
Electronic Energy	-3797.46145493	Eh
One Electron Energy	-6452.73388662	Eh
Two Electron Energy	2655.27243169	Eh
Potential Energy	-3550.51412740	Eh
Kinetic Energy	1772.81217723	Eh
Virial Ratio	2.00275820
Dispersion correction	-0.020079678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.86662	26.57183	-0.29479
y	-10.95719	12.07764	1.12046
z	9.23474	-8.69900	0.53575
μ [Debye]			3.24450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70195016	Eh
Final Single Point Energy	-1777.72202984
Nuclear Repulsion	2019.75950477	Eh
Dispersion correction	-0.020079678	Eh

Report data

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