etaconazole_RR_CONF85_gas

Title:	etaconazole_RR_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209635
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_CONF85_gas
Cl	0.709415	0.191472	3.026657
Cl	4.076865	2.776952	-0.189699
O	-1.828082	-0.122560	-0.659393
O	-1.847511	0.133743	1.571887
N	-0.186499	-2.390907	-0.489004
N	-0.960005	-2.915298	-1.444220
N	1.194898	-2.978338	-2.061000
C	-1.070039	-0.304683	0.488322
C	-3.193441	-0.157123	-0.286965
C	-3.136213	0.471465	1.099673
C	-0.762688	-1.807657	0.689948
C	0.213724	0.496345	0.353835
C	-4.025412	0.586010	-1.308221
C	-3.996035	-0.061815	-2.685370
C	1.063593	0.750530	1.428635
C	0.610056	0.960609	-0.897091
C	2.248095	1.454681	1.269127
C	1.790535	1.658294	-1.081429
C	1.097389	-2.430625	-0.877561
C	2.602893	1.906406	0.010748
C	-0.091091	-3.256541	-2.363089
H	-3.539008	-1.199644	-0.226740
H	-3.255513	1.560266	1.049744
H	-3.890402	0.071716	1.779782
H	-1.682148	-2.348779	0.912164
H	-0.087805	-1.950287	1.533308
H	-5.054560	0.623315	-0.939322
H	-3.678549	1.621588	-1.365488
H	-2.987710	-0.079461	-3.095941
H	-4.350964	-1.092358	-2.645906
H	-4.632219	0.481353	-3.383372
H	-0.018157	0.768881	-1.754376
H	2.883872	1.645303	2.121839
H	2.073783	2.001758	-2.066063
H	1.909859	-2.058280	-0.271979
H	-0.393532	-3.730038	-3.283939

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	1.729642
Cl2	C20	1.723549
O3	C9	1.415663
O3	C8	1.387461
O4	C10	1.413434
O4	C8	1.403849
N5	C11	1.436002
N5	C19	1.341985
N5	N6	1.336314
N6	C21	1.309877
N7	C21	1.349971
N7	C19	1.307679
C8	C11	1.547271
C8	C12	1.519138
C9	C10	1.523536
C9	C13	1.512411
C9	H22	1.099952
C10	H23	1.096455
C10	H24	1.091398
C11	H25	1.089770
C11	H26	1.089526
C12	C15	1.393586
C12	C16	1.391918
C13	C14	1.522196
C13	H27	1.093903
C13	H28	1.093625
C14	H30	1.090665
C14	H31	1.089481
C14	H29	1.088852
C15	C17	1.387197
C16	C18	1.383573
C16	H32	1.079976
C17	C20	1.383277
C17	H33	1.080586
C18	C20	1.383595
C18	H34	1.080602
C19	H35	1.079573
C21	H36	1.078719

Total SCF energy

	Value	Units
Total Energy	-1777.69978167	Eh
Nuclear Repulsion	2041.61704372	Eh
Electronic Energy	-3819.31682538	Eh
One Electron Energy	-6496.63663726	Eh
Two Electron Energy	2677.31981188	Eh
Potential Energy	-3550.51121811	Eh
Kinetic Energy	1772.81143644	Eh
Virial Ratio	2.00275740
Dispersion correction	-0.020562052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.69721	30.46090	-1.23631
y	-7.09832	7.61090	0.51258
z	-14.64755	15.03594	0.38839
μ [Debye]			3.54217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.69978167	Eh
Final Single Point Energy	-1777.72034372
Nuclear Repulsion	2041.61704372	Eh
Dispersion correction	-0.020562052	Eh

Report data

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