etaconazole_RS_CONF23_gas

Title:	etaconazole_RS_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209476
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_CONF23_gas
Cl	0.147811	-0.830777	-2.648821
Cl	4.411713	-1.915345	0.351166
O	-2.113923	-0.657552	-0.778623
O	-1.840503	0.149700	1.271645
N	-0.393386	2.415669	0.161993
N	0.835759	2.679721	-0.290959
N	0.521376	3.625948	1.717101
C	-1.266070	0.126069	-0.002785
C	-2.735575	-1.621408	0.054856
C	-2.403723	-1.128476	1.475926
C	-1.282061	1.550811	-0.563189
C	0.154481	-0.430634	0.055792
C	-4.219036	-1.701049	-0.267702
C	-4.965617	-0.380087	-0.150619
C	0.849785	-0.867116	-1.069560
C	0.834505	-0.444303	1.269419
C	2.154154	-1.329211	-0.983926
C	2.137586	-0.895249	1.380188
C	-0.561819	2.982652	1.366577
C	2.788645	-1.343465	0.244929
C	1.346138	3.407909	0.670568
H	-2.279177	-2.602935	-0.117914
H	-3.281901	-1.021576	2.114393
H	-1.697025	-1.800278	1.975106
H	-2.300797	1.938378	-0.510049
H	-0.967822	1.548171	-1.604445
H	-4.663052	-2.447708	0.397480
H	-4.335310	-2.097298	-1.279269
H	-4.888786	0.056924	0.846093
H	-4.590075	0.351122	-0.864482
H	-6.025732	-0.523129	-0.356893
H	0.336244	-0.080397	2.157140
H	2.669235	-1.664534	-1.872608
H	2.639602	-0.890458	2.337110
H	-1.475101	2.900644	1.934575
H	2.348587	3.801698	0.613721

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	1.728628
Cl2	C20	1.724147
O3	C9	1.417800
O3	C8	1.390986
O4	C10	1.411624
O4	C8	1.398107
N5	C11	1.436528
N5	C19	1.341962
N5	N6	1.336296
N6	C21	1.309686
N7	C21	1.350187
N7	C19	1.307673
C8	C11	1.531077
C8	C12	1.526864
C9	C10	1.540308
C9	C13	1.520211
C9	H22	1.096150
C10	H24	1.095409
C10	H23	1.090992
C11	H25	1.091263
C11	H26	1.087643
C12	C15	1.392976
C12	C16	1.391226
C13	C14	1.521852
C13	H27	1.094128
C13	H28	1.092612
C14	H29	1.091016
C14	H31	1.089428
C14	H30	1.088714
C15	C17	1.386450
C16	C18	1.383345
C16	H32	1.081083
C17	C20	1.383064
C17	H33	1.080512
C18	C20	1.383325
C18	H34	1.080621
C19	H35	1.078625
C21	H36	1.078520

Total SCF energy

	Value	Units
Total Energy	-1777.70030597	Eh
Nuclear Repulsion	2060.50632666	Eh
Electronic Energy	-3838.20663263	Eh
One Electron Energy	-6534.54297402	Eh
Two Electron Energy	2696.33634138	Eh
Potential Energy	-3550.51675959	Eh
Kinetic Energy	1772.81645362	Eh
Virial Ratio	2.00275486
Dispersion correction	-0.021434641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.81832	31.32376	-1.49456
y	1.72710	-2.79332	-1.06623
z	8.64231	-8.32223	0.32009
μ [Debye]			4.73689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70030597	Eh
Final Single Point Energy	-1777.72174062
Nuclear Repulsion	2060.50632666	Eh
Dispersion correction	-0.021434641	Eh

Report data

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