etaconazole_RS_CONF98_gas

Title:	etaconazole_RS_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209442
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_CONF98_gas
Cl	1.298743	-0.742692	2.379753
Cl	4.111952	-3.502181	-1.200659
O	-1.259408	0.400366	-1.153401
O	-1.211677	-0.052610	1.018534
N	-0.873889	2.705687	0.498666
N	-1.258516	3.596083	-0.420990
N	-2.455126	3.845096	1.459012
C	-0.414475	0.343252	-0.052247
C	-2.252898	-0.601469	-0.999783
C	-2.210283	-0.908429	0.510104
C	0.150513	1.739346	0.221306
C	0.734367	-0.637735	-0.297514
C	-3.588003	-0.103875	-1.527299
C	-4.049647	1.223869	-0.945622
C	1.529353	-1.166166	0.718555
C	1.043688	-1.006639	-1.603647
C	2.566112	-2.047095	0.446818
C	2.073764	-1.881422	-1.900320
C	-1.602609	2.865482	1.613863
C	2.827555	-2.403751	-0.863933
C	-2.204855	4.257302	0.198220
H	-1.961386	-1.496937	-1.563764
H	-3.149162	-0.685758	1.020423
H	-1.960784	-1.958000	0.695398
H	0.702670	2.084268	-0.650922
H	0.845773	1.692225	1.059515
H	-4.326207	-0.887132	-1.329543
H	-3.526248	-0.023775	-2.615380
H	-5.036939	1.480004	-1.328682
H	-4.123083	1.205127	0.142633
H	-3.371248	2.030037	-1.215286
H	0.459085	-0.594267	-2.414432
H	3.162685	-2.446879	1.254377
H	2.286414	-2.151540	-2.924965
H	-1.472167	2.260070	2.496592
H	-2.732735	5.070381	-0.275038

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	1.729766
Cl2	C20	1.723255
O3	C9	1.419258
O3	C8	1.389141
O4	C10	1.410015
O4	C8	1.392411
N5	C11	1.435320
N5	C19	1.341727
N5	N6	1.336604
N6	C21	1.310034
N7	C21	1.349869
N7	C19	1.307826
C8	C11	1.530726
C8	C12	1.530467
C9	C10	1.541363
C9	C13	1.519335
C9	H22	1.097687
C10	H24	1.094615
C10	H23	1.091559
C11	H26	1.090046
C11	H25	1.088407
C12	C15	1.394144
C12	C16	1.392032
C13	C14	1.521305
C13	H27	1.094324
C13	H28	1.092772
C14	H30	1.090891
C14	H29	1.089535
C14	H31	1.087589
C15	C17	1.387352
C16	C18	1.383588
C16	H32	1.081288
C17	C20	1.383338
C17	H33	1.080684
C18	C20	1.383881
C18	H34	1.080778
C19	H35	1.078309
C21	H36	1.078762

Total SCF energy

	Value	Units
Total Energy	-1777.70110725	Eh
Nuclear Repulsion	2034.15272373	Eh
Electronic Energy	-3811.85383098	Eh
One Electron Energy	-6481.54406720	Eh
Two Electron Energy	2669.69023622	Eh
Potential Energy	-3550.51415727	Eh
Kinetic Energy	1772.81305002	Eh
Virial Ratio	2.00275723
Dispersion correction	-0.021433292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.98953	30.03296	0.04343
y	11.03023	-12.31682	-1.28659
z	-8.73947	8.23343	-0.50604
μ [Debye]			3.51585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70110725	Eh
Final Single Point Energy	-1777.72254054
Nuclear Repulsion	2034.15272373	Eh
Dispersion correction	-0.021433292	Eh

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