etaconazole_RR_CONF43_gas

Title:	etaconazole_RR_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437962
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RR_CONF43_gas
Cl	1.830330	-0.268342	2.170672
Cl	3.048641	4.485807	0.104539
O	-1.337844	-0.351176	-1.044476
O	-0.829232	-0.912625	1.061161
N	-0.203504	-2.932931	-0.799160
N	-0.770860	-3.291248	-1.954958
N	-1.343892	-4.720480	-0.323861
C	-0.273030	-0.562030	-0.167361
C	-2.561561	-0.305934	-0.324786
C	-2.092372	-0.294873	1.127992
C	0.573123	-1.731435	-0.684851
C	0.579251	0.702869	-0.063524
C	-3.386360	0.901763	-0.722500
C	-4.722595	0.938888	0.007458
C	1.525556	0.908801	0.939353
C	0.443442	1.701648	-1.023213
C	2.283994	2.068976	0.997637
C	1.191722	2.865042	-0.989530
C	-0.563314	-3.793074	0.166222
C	2.108414	3.043237	0.031471
C	-1.440584	-4.366901	-1.623799
H	-3.123887	-1.223317	-0.540459
H	-2.014978	0.730702	1.515110
H	-2.727772	-0.872395	1.798234
H	1.417813	-1.906897	-0.019207
H	0.965025	-1.488290	-1.670903
H	-2.817053	1.812138	-0.512009
H	-3.556637	0.879058	-1.801089
H	-5.308546	0.039099	-0.186074
H	-4.596843	1.024304	1.088266
H	-5.318615	1.791700	-0.314133
H	-0.271850	1.566025	-1.821590
H	3.004141	2.205861	1.791603
H	1.059923	3.622653	-1.748901
H	-0.230994	-3.703972	1.188398
H	-2.014844	-4.923960	-2.347478

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	1.730520
Cl2	C20	1.723477
O3	C9	1.420382
O3	C8	1.395571
O4	C10	1.407695
O4	C8	1.393393
N5	C19	1.342115
N5	C11	1.435203
N5	N6	1.336470
N6	C21	1.309666
N7	C19	1.307503
N7	C21	1.350632
C8	C12	1.528769
C8	C11	1.533388
C9	C10	1.526704
C9	H22	1.097414
C9	C13	1.515586
C10	H23	1.098933
C10	H24	1.089261
C11	H26	1.088579
C11	H25	1.089665
C12	C15	1.394153
C12	C16	1.391764
C13	H27	1.094166
C13	H28	1.092183
C13	C14	1.523070
C14	H29	1.091061
C14	H30	1.091446
C14	H31	1.089013
C15	C17	1.387311
C16	H32	1.080482
C16	C18	1.383670
C17	C20	1.383289
C17	H33	1.080616
C18	C20	1.383662
C18	H34	1.080736
C19	H35	1.078527
C21	H36	1.078796

Total SCF energy

	Value	Units
Total Energy	-1777.70212115	Eh
Nuclear Repulsion	2015.64492544	Eh
Electronic Energy	-3793.34704659	Eh
One Electron Energy	-6444.49411677	Eh
Two Electron Energy	2651.14707018	Eh
Potential Energy	-3550.51702680	Eh
Kinetic Energy	1772.81490565	Eh
Virial Ratio	2.00275675
Dispersion correction	-0.020093382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.68957	30.28163	-0.40794
y	-6.17659	7.43569	1.25910
z	-6.64641	6.87190	0.22548
μ [Debye]			3.41264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70212115	Eh
Final Single Point Energy	-1777.72221453
Nuclear Repulsion	2015.64492544	Eh
Dispersion correction	-0.020093382	Eh

Report data

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