etaconazole_RR_CONF88_gas

Title:	etaconazole_RR_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209633
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_CONF88_gas
Cl	1.535249	0.097798	2.318698
Cl	2.865646	4.534713	-0.309435
O	-1.340060	-0.535375	-1.106143
O	-1.000098	-0.723263	1.103354
N	-0.104190	-3.006323	-0.529419
N	-0.205728	-3.836826	0.512629
N	-1.361830	-4.632871	-1.237676
C	-0.350539	-0.575776	-0.115692
C	-2.626284	-0.768771	-0.543445
C	-2.298882	-1.223208	0.878954
C	0.594736	-1.754165	-0.431455
C	0.464266	0.710967	-0.122083
C	-3.518660	0.459926	-0.638276
C	-3.058197	1.682862	0.141943
C	1.318654	1.080420	0.915151
C	0.401149	1.552794	-1.228497
C	2.056141	2.254958	0.862345
C	1.129237	2.726845	-1.303875
C	-0.802988	-3.496538	-1.565474
C	1.952732	3.073791	-0.247179
C	-0.965599	-4.796388	0.043316
H	-3.092998	-1.582073	-1.107610
H	-2.967702	-0.792966	1.626394
H	-2.332244	-2.311284	0.983016
H	1.354457	-1.855499	0.340695
H	1.098970	-1.556574	-1.378755
H	-3.637171	0.719231	-1.693580
H	-4.513303	0.157776	-0.296028
H	-2.958851	1.484816	1.209429
H	-2.099031	2.057308	-0.211300
H	-3.781540	2.490342	0.031567
H	-0.245880	1.289212	-2.052739
H	2.704983	2.522582	1.684020
H	1.052728	3.363284	-2.174062
H	-0.867844	-2.999722	-2.521149
H	-1.237958	-5.650315	0.643575

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	1.726964
Cl2	C20	1.723827
O3	C9	1.423192
O3	C8	1.400635
O4	C10	1.409660
O4	C8	1.389155
N5	C11	1.437357
N5	C19	1.342401
N5	N6	1.336379
N6	C21	1.310884
N7	C21	1.350806
N7	C19	1.308055
C8	C11	1.543325
C8	C12	1.523042
C9	C10	1.528700
C9	C13	1.521520
C9	H22	1.094333
C10	H24	1.093550
C10	H23	1.091373
C11	H26	1.091179
C11	H25	1.087961
C12	C15	1.393675
C12	C16	1.391693
C13	C14	1.521953
C13	H28	1.094414
C13	H27	1.093138
C14	H29	1.090238
C14	H31	1.089693
C14	H30	1.088572
C15	C17	1.387882
C16	C18	1.383542
C16	H32	1.080508
C17	C20	1.382832
C17	H33	1.080633
C18	C20	1.383879
C18	H34	1.080802
C19	H35	1.079049
C21	H36	1.078741

Total SCF energy

	Value	Units
Total Energy	-1777.69879192	Eh
Nuclear Repulsion	2042.36793739	Eh
Electronic Energy	-3820.06672931	Eh
One Electron Energy	-6498.00340271	Eh
Two Electron Energy	2677.93667340	Eh
Potential Energy	-3550.50083489	Eh
Kinetic Energy	1772.80204297	Eh
Virial Ratio	2.00276215
Dispersion correction	-0.021643290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.31625	25.78616	-0.53009
y	-8.51354	9.30956	0.79601
z	-7.60813	7.04612	-0.56200
μ [Debye]			2.81954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.69879192	Eh
Final Single Point Energy	-1777.72043521
Nuclear Repulsion	2042.36793739	Eh
Dispersion correction	-0.021643290	Eh

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