etaconazole_RR_CONF30_water

Title:	etaconazole_RR_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209548
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_CONF30_water
Cl	-0.333669	1.034582	-2.540577
Cl	3.890614	2.504415	0.353536
O	-2.368971	0.214924	-0.567263
O	-1.706905	-0.853589	1.297284
N	0.039300	-2.535631	-0.401749
N	1.222721	-2.364196	-0.999907
N	1.459228	-3.579607	0.871424
C	-1.320622	-0.525368	-0.004811
C	-3.487959	0.240193	0.321515
C	-3.122499	-0.829469	1.341668
C	-1.130163	-1.814207	-0.833271
C	-0.027601	0.270746	0.066304
C	-3.718944	1.632616	0.885327
C	-2.566221	2.225760	1.680583
C	0.481757	0.984514	-1.014684
C	0.730198	0.255391	1.233646
C	1.679417	1.678859	-0.935001
C	1.934495	0.929275	1.338015
C	0.201212	-3.246398	0.716181
C	2.395549	1.643969	0.247712
C	2.033870	-3.009434	-0.204726
H	-4.374112	-0.060175	-0.242734
H	-3.434988	-0.594299	2.358814
H	-3.543397	-1.803575	1.071231
H	-1.015664	-1.589103	-1.890389
H	-2.007544	-2.454008	-0.727320
H	-3.970507	2.299966	0.056977
H	-4.615272	1.580440	1.509438
H	-1.669538	2.337570	1.070872
H	-2.835089	3.218572	2.042140
H	-2.305139	1.626254	2.553306
H	0.381371	-0.295452	2.094380
H	2.046392	2.233674	-1.787113
H	2.497075	0.894047	2.260189
H	-0.614971	-3.516529	1.366571
H	3.089836	-3.077307	-0.414066

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	1.730831
Cl2	C20	1.728232
O3	C9	1.429230
O3	C8	1.401221
O4	C10	1.416495
O4	C8	1.397281
N5	C11	1.440246
N5	N6	1.337037
N5	C19	1.334606
N6	C21	1.306372
N7	C21	1.346629
N7	C19	1.310623
C8	C11	1.543932
C8	C12	1.520118
C9	C10	1.522646
C9	C13	1.519895
C9	H22	1.092641
C10	H24	1.095068
C10	H23	1.089743
C11	H26	1.091040
C11	H25	1.086867
C12	C15	1.391921
C12	C16	1.391827
C13	C14	1.520862
C13	H28	1.093454
C13	H27	1.093071
C14	H31	1.090512
C14	H30	1.090270
C14	H29	1.090087
C15	C17	1.386670
C16	C18	1.383959
C16	H32	1.079802
C17	C20	1.383066
C17	H33	1.081011
C18	C20	1.382794
C18	H34	1.080806
C19	H35	1.078023
C21	H36	1.078654

Solvation input


CPCM Dielectric	-0.02837197Eh
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	-1777.71519420	Eh
Nuclear Repulsion	2085.98749828	Eh
Electronic Energy	-3863.70269248	Eh
One Electron Energy	-6586.19433529	Eh
Two Electron Energy	2722.49164282	Eh
Potential Energy	-3550.54216031	Eh
Kinetic Energy	1772.82696611	Eh
Virial Ratio	2.00275731
Dispersion correction	-0.022618425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.99553	23.18012	-2.81541
y	-4.14364	4.11607	-0.02757
z	13.69654	-12.81684	0.87970
μ [Debye]			7.49774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7151942	Eh
Final Single Point Energy	-1777.73781262
CPCM Dielectric	-0.02837197	Eh
Nuclear Repulsion	2085.98749828	Eh
Dispersion correction	-0.022618425	Eh

Report data

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