etaconazole_RR_CONF66_gas

Title:	etaconazole_RR_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209647
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_CONF66_gas
Cl	0.572787	0.127526	2.966056
Cl	3.702250	2.774272	-0.430920
O	-2.081404	-0.455821	-0.628691
O	-1.998200	-0.220998	1.603661
N	-0.009094	-2.500361	-0.422131
N	1.322200	-2.534812	-0.307125
N	0.703258	-3.078276	-2.392217
C	-1.238900	-0.578940	0.491435
C	-3.341624	0.061294	-0.220883
C	-3.019810	0.635803	1.150528
C	-0.833713	-2.050347	0.664804
C	-0.009856	0.301695	0.297741
C	-3.907942	1.022354	-1.251779
C	-3.058845	2.244649	-1.570527
C	0.846437	0.648805	1.340344
C	0.344042	0.719255	-0.981348
C	1.981564	1.415462	1.123872
C	1.477250	1.473602	-1.224863
C	-0.360891	-2.820803	-1.676996
C	2.287650	1.825694	-0.160558
C	1.706271	-2.885966	-1.508762
H	-4.048673	-0.772092	-0.106240
H	-2.675487	1.675281	1.098772
H	-3.856347	0.581767	1.846920
H	-1.735417	-2.662568	0.723769
H	-0.269526	-2.184241	1.585448
H	-4.100150	0.462944	-2.170362
H	-4.891456	1.337421	-0.890109
H	-2.917775	2.893758	-0.706667
H	-2.072463	1.968748	-1.937994
H	-3.540499	2.842599	-2.343446
H	-0.277837	0.437534	-1.818406
H	2.623821	1.677488	1.952295
H	1.726865	1.777608	-2.231320
H	-1.385006	-2.854045	-2.013179
H	2.747850	-3.015499	-1.756869

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	1.729033
Cl2	C20	1.724526
O3	C9	1.421925
O3	C8	1.407002
O4	C10	1.408235
O4	C8	1.393451
N5	C11	1.436641
N5	C19	1.342062
N5	N6	1.336696
N6	C21	1.309485
N7	C21	1.350374
N7	C19	1.307764
C8	C11	1.535992
C8	C12	1.524331
C9	C10	1.521313
C9	C13	1.518914
C9	H22	1.098906
C10	H23	1.096244
C10	H24	1.089805
C11	H25	1.091495
C11	H26	1.088035
C12	C15	1.393106
C12	C16	1.391283
C13	C14	1.522029
C13	H28	1.094245
C13	H27	1.092556
C14	H29	1.089724
C14	H31	1.089467
C14	H30	1.088165
C15	C17	1.386772
C16	C18	1.382931
C16	H32	1.080170
C17	C20	1.382657
C17	H33	1.080480
C18	C20	1.383279
C18	H34	1.080594
C19	H35	1.078395
C21	H36	1.078528

Total SCF energy

	Value	Units
Total Energy	-1777.69880281	Eh
Nuclear Repulsion	2067.97834582	Eh
Electronic Energy	-3845.67714863	Eh
One Electron Energy	-6549.57395454	Eh
Two Electron Energy	2703.89680591	Eh
Potential Energy	-3550.51058683	Eh
Kinetic Energy	1772.81178402	Eh
Virial Ratio	2.00275665
Dispersion correction	-0.021757599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.07504	27.18154	-1.89350
y	-0.27650	0.88290	0.60640
z	-11.99850	12.13337	0.13487
μ [Debye]			5.06531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.69880281	Eh
Final Single Point Energy	-1777.72056041
Nuclear Repulsion	2067.97834582	Eh
Dispersion correction	-0.021757599	Eh

Report data

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