etaconazole_RS_CONF7_gas

Title:	etaconazole_RS_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209456
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_CONF7_gas
Cl	0.563219	-1.331590	2.608606
Cl	4.179443	-1.825664	-1.270383
O	-2.034765	0.423212	-0.627245
O	-1.996514	-0.798009	1.221160
N	-0.348141	2.403079	0.667676
N	0.949314	2.562282	0.946602
N	0.340377	3.908506	-0.739423
C	-1.258569	0.132565	0.499518
C	-2.761424	-0.746911	-0.977042
C	-2.601150	-1.642386	0.268502
C	-1.132276	1.404708	1.340505
C	0.109340	-0.400908	0.079006
C	-4.194466	-0.374269	-1.309626
C	-4.978186	-1.552218	-1.870464
C	0.975840	-1.053200	0.953474
C	0.559246	-0.183737	-1.219200
C	2.223668	-1.497278	0.543888
C	1.802189	-0.611242	-1.650766
C	-0.693251	3.209974	-0.347397
C	2.626863	-1.274900	-0.760436
C	1.319730	3.473477	0.082139
H	-2.297138	-1.223740	-1.850123
H	-3.553904	-1.988352	0.673349
H	-1.977246	-2.517545	0.059471
H	-0.647399	1.185687	2.289019
H	-2.131512	1.792370	1.544518
H	-4.186567	0.438442	-2.039679
H	-4.682292	0.015355	-0.411542
H	-5.040045	-2.381031	-1.163019
H	-5.999409	-1.261615	-2.112909
H	-4.521955	-1.935013	-2.784627
H	-0.076072	0.346662	-1.914365
H	2.874858	-2.003591	1.241823
H	2.124523	-0.424343	-2.665103
H	-1.690641	3.252150	-0.755684
H	2.332191	3.843274	0.044728

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	1.728357
Cl2	C20	1.724497
O3	C9	1.421119
O3	C8	1.398768
O4	C10	1.409296
O4	C8	1.389711
N5	C11	1.436771
N5	C19	1.341847
N5	N6	1.336613
N6	C21	1.309496
N7	C21	1.350314
N7	C19	1.307677
C8	C11	1.530215
C8	C12	1.527285
C9	C10	1.542382
C9	C13	1.517591
C9	H22	1.097815
C10	H24	1.094922
C10	H23	1.091482
C11	H26	1.091043
C11	H25	1.087545
C12	C15	1.393198
C12	C16	1.391013
C13	C14	1.521946
C13	H28	1.093771
C13	H27	1.092492
C14	H29	1.091438
C14	H31	1.091042
C14	H30	1.089094
C15	C17	1.386377
C16	C18	1.383444
C16	H32	1.080836
C17	C20	1.383213
C17	H33	1.080516
C18	C20	1.383191
C18	H34	1.080606
C19	H35	1.078547
C21	H36	1.078530

Total SCF energy

	Value	Units
Total Energy	-1777.70121002	Eh
Nuclear Repulsion	2048.17879315	Eh
Electronic Energy	-3825.88000317	Eh
One Electron Energy	-6509.82324051	Eh
Two Electron Energy	2683.94323734	Eh
Potential Energy	-3550.51590950	Eh
Kinetic Energy	1772.81469948	Eh
Virial Ratio	2.00275636
Dispersion correction	-0.020806608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.75729	32.19292	-1.56437
y	1.94246	-2.88975	-0.94729
z	-11.25552	10.83538	-0.42014
μ [Debye]			4.76961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70121002	Eh
Final Single Point Energy	-1777.72201663
Nuclear Repulsion	2048.17879315	Eh
Dispersion correction	-0.020806608	Eh

Report data

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