etaconazole_RR_CONF50_gas

Title:	etaconazole_RR_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437959
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_CONF50_gas
Cl	0.137565	1.138660	-2.206606
Cl	3.200212	4.299361	0.792099
O	-1.354355	-0.494243	-0.295625
O	-0.417293	-1.215623	1.602957
N	-0.118947	-3.007443	-0.581785
N	0.016684	-4.038047	0.258152
N	-1.619412	-4.443446	-1.222035
C	-0.128858	-0.728384	0.332475
C	-2.408148	-0.545149	0.656733
C	-1.660414	-0.671163	1.981384
C	0.650741	-1.806205	-0.429860
C	0.696835	0.555310	0.409175
C	-3.291807	0.681134	0.553493
C	-3.957622	0.832252	-0.805853
C	0.856976	1.434366	-0.660537
C	1.362791	0.864914	1.591132
C	1.623717	2.584741	-0.548691
C	2.132032	2.006874	1.728382
C	-1.105473	-3.263708	-1.455272
C	2.252558	2.866716	0.650943
C	-0.897563	-4.874707	-0.164470
H	-3.001784	-1.447951	0.463265
H	-1.538649	0.307378	2.466049
H	-2.138785	-1.350923	2.685835
H	1.563650	-2.054386	0.109315
H	0.930831	-1.429542	-1.413540
H	-4.055733	0.609642	1.334242
H	-2.697526	1.571014	0.780878
H	-4.561079	-0.042411	-1.053924
H	-4.616220	1.700116	-0.820451
H	-3.217731	0.963771	-1.594222
H	1.274970	0.191920	2.432723
H	1.727677	3.250825	-1.393164
H	2.631357	2.222046	2.662233
H	-1.400127	-2.573268	-2.229589
H	-1.047453	-5.835421	0.302225

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	1.730700
Cl2	C20	1.723498
O3	C9	1.421287
O3	C8	1.396844
O4	C8	1.390943
O4	C10	1.408898
N5	N6	1.336426
N5	C11	1.434738
N5	C19	1.342343
N6	C21	1.309373
N7	C19	1.307790
N7	C21	1.351109
C8	C12	1.528242
C8	C11	1.533176
C9	H22	1.097673
C9	C10	1.526331
C9	C13	1.515019
C10	H24	1.089570
C10	H23	1.098758
C11	H26	1.089932
C11	H25	1.088901
C12	C16	1.391537
C12	C15	1.393796
C13	H28	1.093965
C13	H27	1.094652
C13	C14	1.521173
C14	H31	1.089156
C14	H30	1.089565
C14	H29	1.091208
C15	C17	1.386998
C16	C18	1.383706
C16	H32	1.081161
C17	C20	1.383500
C17	H33	1.080560
C18	C20	1.383738
C18	H34	1.080603
C19	H35	1.078469
C21	H36	1.078537

Total SCF energy

	Value	Units
Total Energy	-1777.70220402	Eh
Nuclear Repulsion	2031.71859318	Eh
Electronic Energy	-3809.42079720	Eh
One Electron Energy	-6476.65188425	Eh
Two Electron Energy	2667.23108706	Eh
Potential Energy	-3550.51620177	Eh
Kinetic Energy	1772.81399775	Eh
Virial Ratio	2.00275731
Dispersion correction	-0.020532360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.38304	23.18754	-0.19550
y	-11.05580	12.20227	1.14647
z	6.34880	-5.70455	0.64426
μ [Debye]			3.37943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70220402	Eh
Final Single Point Energy	-1777.72273638
Nuclear Repulsion	2031.71859318	Eh
Dispersion correction	-0.020532360	Eh

Report data

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