etaconazole_RS_CONF25_water

Title:	etaconazole_RS_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209327
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_CONF25_water
Cl	0.548731	-1.354453	2.485748
Cl	4.449572	-1.356454	-1.142563
O	-2.008402	0.174694	-0.900030
O	-1.974835	-1.082680	0.938085
N	-0.496107	2.229406	0.601715
N	0.755690	2.417539	1.031383
N	0.345638	3.686701	-0.773069
C	-1.287144	-0.068521	0.274332
C	-2.742555	-1.002110	-1.251305
C	-2.458775	-1.944646	-0.076567
C	-1.330436	1.191130	1.147446
C	0.152273	-0.457788	-0.066986
C	-4.205658	-0.657263	-1.468645
C	-4.911493	-0.037047	-0.272550
C	1.033224	-1.011908	0.858892
C	0.654439	-0.181655	-1.334867
C	2.350531	-1.299153	0.536805
C	1.967356	-0.449771	-1.683421
C	-0.717821	2.980519	-0.479055
C	2.805223	-1.011501	-0.737936
C	1.212603	3.298209	0.181313
H	-2.334950	-1.418849	-2.176893
H	-3.343368	-2.460846	0.295154
H	-1.709408	-2.697199	-0.341606
H	-0.982835	0.976918	2.154748
H	-2.358368	1.547255	1.214021
H	-4.711799	-1.579198	-1.765619
H	-4.280859	0.014677	-2.327377
H	-4.900884	-0.686975	0.603173
H	-4.466789	0.916991	0.011125
H	-5.956737	0.155886	-0.513157
H	0.008199	0.260822	-2.079191
H	3.010844	-1.733628	1.274299
H	2.323041	-0.220628	-2.677951
H	-1.660545	2.997298	-1.001579
H	2.216747	3.684486	0.258109

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	1.731684
Cl2	C20	1.728178
O3	C9	1.430819
O3	C8	1.399462
O4	C10	1.416581
O4	C8	1.393559
N5	C11	1.439425
N5	N6	1.336789
N5	C19	1.334688
N6	C21	1.306510
N7	C21	1.346625
N7	C19	1.309993
C8	C11	1.533272
C8	C12	1.529689
C9	C10	1.532617
C9	C13	1.518824
C9	H22	1.093858
C10	H24	1.094592
C10	H23	1.089561
C11	H26	1.089909
C11	H25	1.086909
C12	C15	1.392973
C12	C16	1.391381
C13	C14	1.521024
C13	H28	1.092968
C13	H27	1.092857
C14	H29	1.090601
C14	H30	1.090148
C14	H31	1.089794
C15	C17	1.386199
C16	C18	1.384604
C16	H32	1.080477
C17	C20	1.383638
C17	H33	1.081055
C18	C20	1.382571
C18	H34	1.080791
C19	H35	1.077980
C21	H36	1.078616

Solvation input


CPCM Dielectric	-0.02628856Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.71656237	Eh
Nuclear Repulsion	2072.00711317	Eh
Electronic Energy	-3849.72367554	Eh
One Electron Energy	-6557.93870157	Eh
Two Electron Energy	2708.21502603	Eh
Potential Energy	-3550.54157450	Eh
Kinetic Energy	1772.82501213	Eh
Virial Ratio	2.00275918
Dispersion correction	-0.022041080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.20592	32.08114	-2.12479
y	3.51199	-4.81823	-1.30625
z	-8.45487	7.61153	-0.84335
μ [Debye]			6.69233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71656237	Eh
Final Single Point Energy	-1777.73860345
CPCM Dielectric	-0.02628856	Eh
Nuclear Repulsion	2072.00711317	Eh
Dispersion correction	-0.022041080	Eh

Report data

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