etaconazole_RR_CONF7_water

Title:	etaconazole_RR_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209513
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_CONF7_water
Cl	0.157234	0.109179	-2.019769
Cl	3.632267	2.974139	0.795303
O	-2.026703	-0.573074	-0.248396
O	-1.863304	-0.536882	1.968079
N	0.105495	-2.656979	-0.251729
N	1.433579	-2.515793	-0.275393
N	0.702592	-3.408985	-2.199870
C	-1.126311	-0.764856	0.798839
C	-3.015552	0.372737	0.165040
C	-2.748286	0.528442	1.668808
C	-0.690783	-2.232145	0.866552
C	0.068067	0.189271	0.725245
C	-2.933367	1.680686	-0.599678
C	-4.046046	2.629327	-0.174964
C	0.677732	0.619497	-0.451961
C	0.624304	0.631388	1.923736
C	1.767281	1.479532	-0.435702
C	1.715237	1.480769	1.969413
C	-0.312755	-3.179011	-1.405623
C	2.274847	1.904724	0.777575
C	1.740492	-2.974435	-1.460010
H	-3.992864	-0.086687	-0.011286
H	-2.286335	1.495531	1.900431
H	-3.642156	0.419495	2.280420
H	-1.581206	-2.859150	0.911061
H	-0.117350	-2.399261	1.776978
H	-1.959221	2.149243	-0.431670
H	-3.010424	1.480861	-1.670107
H	-5.030379	2.195463	-0.358938
H	-3.989652	2.878550	0.886461
H	-3.990857	3.566507	-0.727718
H	0.192227	0.307311	2.860122
H	2.214526	1.805241	-1.364278
H	2.115324	1.803105	2.920169
H	-1.349686	-3.390159	-1.612310
H	2.763433	-3.011810	-1.800263

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	1.728978
Cl2	C20	1.728164
O3	C9	1.429444
O3	C8	1.394341
O4	C10	1.416923
O4	C8	1.400804
N5	C11	1.437044
N5	N6	1.335777
N5	C19	1.333762
N6	C21	1.306853
N7	C21	1.346649
N7	C19	1.309445
C8	C11	1.532060
C8	C12	1.530462
C9	C10	1.535250
C9	C13	1.517326
C9	H22	1.094212
C10	H23	1.096499
C10	H24	1.088551
C11	H25	1.089940
C11	H26	1.088866
C12	C15	1.393772
C12	C16	1.393287
C13	C14	1.522615
C13	H27	1.093953
C13	H28	1.091644
C14	H30	1.091749
C14	H29	1.091328
C14	H31	1.089444
C15	C17	1.388179
C16	C18	1.383354
C16	H32	1.080988
C17	C20	1.382191
C17	H33	1.080911
C18	C20	1.383249
C18	H34	1.080697
C19	H35	1.078206
C21	H36	1.078692

Solvation input


CPCM Dielectric	-0.02868566Eh
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	-1777.71632730	Eh
Nuclear Repulsion	2085.22494990	Eh
Electronic Energy	-3862.94127720	Eh
One Electron Energy	-6584.70823490	Eh
Two Electron Energy	2721.76695770	Eh
Potential Energy	-3550.53741052	Eh
Kinetic Energy	1772.82108321	Eh
Virial Ratio	2.00276127
Dispersion correction	-0.021835975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.59542	25.42803	-2.16740
y	1.54423	-0.67356	0.87067
z	6.73119	-5.08124	1.64995
μ [Debye]			7.26883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7163273	Eh
Final Single Point Energy	-1777.73816328
CPCM Dielectric	-0.02868566	Eh
Nuclear Repulsion	2085.2249499	Eh
Dispersion correction	-0.021835975	Eh

Report data

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