etaconazole_RS_CONF84_gas

Title:	etaconazole_RS_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209450
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_CONF84_gas
Cl	1.429533	-0.690948	2.319250
Cl	4.081828	-3.531391	-1.322124
O	-1.186940	0.498929	-1.160999
O	-1.141099	-0.019245	1.002984
N	-0.787086	2.755689	0.487753
N	-1.205841	3.033479	1.725375
N	-2.407463	4.177582	0.216568
C	-0.341430	0.395104	-0.049696
C	-2.353827	-0.288822	-0.940897
C	-2.096232	-0.890357	0.446533
C	0.238016	1.782543	0.244686
C	0.785928	-0.598862	-0.337290
C	-3.595945	0.581649	-1.026386
C	-4.876065	-0.241963	-1.024828
C	1.607420	-1.128786	0.657767
C	1.037887	-0.994686	-1.647529
C	2.619298	-2.030031	0.360237
C	2.042665	-1.890299	-1.969004
C	-1.520017	3.443312	-0.401007
C	2.827455	-2.408155	-0.954035
C	-2.173583	3.889496	1.515569
H	-2.401444	-1.074315	-1.704400
H	-2.975826	-0.893300	1.090443
H	-1.712528	-1.915300	0.380308
H	0.840156	2.096645	-0.609065
H	0.885575	1.749249	1.117754
H	-3.546008	1.174029	-1.943058
H	-3.600662	1.295199	-0.198035
H	-4.904327	-0.940463	-1.862898
H	-4.991590	-0.823989	-0.108944
H	-5.750560	0.401747	-1.106120
H	0.425690	-0.592262	-2.442100
H	3.236899	-2.430322	1.151502
H	2.209887	-2.181580	-2.996197
H	-1.368961	3.378003	-1.466663
H	-2.729011	4.329851	2.328487

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	1.727389
Cl2	C20	1.723543
O3	C9	1.424999
O3	C8	1.400236
O4	C10	1.407392
O4	C8	1.385385
N5	C11	1.434200
N5	C19	1.341606
N5	N6	1.335751
N6	C21	1.308934
N7	C21	1.350962
N7	C19	1.306947
C8	C11	1.532124
C8	C12	1.530234
C9	C10	1.534002
C9	C13	1.519173
C9	H22	1.096450
C10	H24	1.096414
C10	H23	1.090098
C11	H25	1.090928
C11	H26	1.087515
C12	C15	1.394922
C12	C16	1.391721
C13	C14	1.522185
C13	H28	1.093317
C13	H27	1.092564
C14	H29	1.091358
C14	H30	1.091304
C14	H31	1.088904
C15	C17	1.387323
C16	C18	1.383852
C16	H32	1.080774
C17	C20	1.383336
C17	H33	1.080631
C18	C20	1.383558
C18	H34	1.080710
C19	H35	1.078288
C21	H36	1.078540

Total SCF energy

	Value	Units
Total Energy	-1777.70092051	Eh
Nuclear Repulsion	2020.74521119	Eh
Electronic Energy	-3798.44613170	Eh
One Electron Energy	-6454.82257568	Eh
Two Electron Energy	2656.37644398	Eh
Potential Energy	-3550.52052844	Eh
Kinetic Energy	1772.81960794	Eh
Virial Ratio	2.00275342
Dispersion correction	-0.020501054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.21720	32.13997	-0.07723
y	9.19915	-10.23090	-1.03175
z	-9.06925	8.04826	-1.02099
μ [Debye]			3.69470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70092051	Eh
Final Single Point Energy	-1777.72142156
Nuclear Repulsion	2020.74521119	Eh
Dispersion correction	-0.020501054	Eh

Report data

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