etaconazole_RR_CONF69_water

Title:	etaconazole_RR_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209514
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_CONF69_water
Cl	0.328892	0.355032	-1.941654
Cl	3.816953	2.659870	1.338063
O	-1.975464	-0.421185	-0.385470
O	-1.976905	-0.513344	1.839383
N	0.060446	-2.575634	-0.375285
N	-0.433102	-2.925979	-1.566001
N	1.811595	-2.931597	-1.612497
C	-1.169906	-0.713654	0.712886
C	-3.021829	0.463543	0.021853
C	-2.792825	0.603442	1.528100
C	-0.787330	-2.197992	0.723298
C	0.076228	0.174761	0.789062
C	-2.983898	1.776405	-0.733740
C	-4.140203	2.679238	-0.325718
C	0.785528	0.671068	-0.304226
C	0.586963	0.457644	2.055350
C	1.931810	1.440143	-0.139630
C	1.728457	1.214276	2.246662
C	1.394134	-2.573657	-0.423796
C	2.390348	1.707532	1.136011
C	0.651274	-3.128657	-2.266554
H	-3.973699	-0.040744	-0.175921
H	-2.282909	1.542279	1.776977
H	-3.707209	0.540717	2.114771
H	-1.690737	-2.806059	0.688744
H	-0.264437	-2.427660	1.651818
H	-2.030523	2.280871	-0.551283
H	-3.036727	1.575507	-1.805876
H	-4.136959	3.601139	-0.906476
H	-5.103065	2.191836	-0.489976
H	-4.088514	2.961315	0.727810
H	0.077830	0.077572	2.929971
H	2.457606	1.817256	-1.005620
H	2.088435	1.412682	3.245901
H	2.012728	-2.333729	0.426951
H	0.604410	-3.440812	-3.298232

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	1.729036
Cl2	C20	1.727129
O3	C9	1.429523
O3	C8	1.393143
O4	C10	1.417686
O4	C8	1.400131
N5	C11	1.438132
N5	N6	1.335715
N5	C19	1.334571
N6	C21	1.306799
N7	C21	1.346465
N7	C19	1.309735
C8	C11	1.532884
C8	C12	1.532297
C9	C10	1.529966
C9	C13	1.515245
C9	H22	1.095206
C10	H23	1.096982
C10	H24	1.088217
C11	H26	1.090098
C11	H25	1.089534
C12	C15	1.394527
C12	C16	1.394402
C13	C14	1.522705
C13	H27	1.093938
C13	H28	1.092074
C14	H31	1.091861
C14	H30	1.091625
C14	H29	1.089583
C15	C17	1.390155
C16	C18	1.382787
C16	H32	1.081033
C17	C20	1.381671
C17	H33	1.081025
C18	C20	1.383816
C18	H34	1.080476
C19	H35	1.078886
C21	H36	1.078887

Solvation input


CPCM Dielectric	-0.03169101Eh
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	-1777.71584880	Eh
Nuclear Repulsion	2080.61239481	Eh
Electronic Energy	-3858.32824361	Eh
One Electron Energy	-6575.26115482	Eh
Two Electron Energy	2716.93291121	Eh
Potential Energy	-3550.52954647	Eh
Kinetic Energy	1772.81369767	Eh
Virial Ratio	2.00276518
Dispersion correction	-0.021816709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.83276	26.48821	-1.34455
y	2.00657	-0.96283	1.04373
z	5.19387	-2.98000	2.21387
μ [Debye]			7.09813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7158488	Eh
Final Single Point Energy	-1777.73766551
CPCM Dielectric	-0.03169101	Eh
Nuclear Repulsion	2080.61239481	Eh
Dispersion correction	-0.021816709	Eh

Report data

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