etaconazole_RR_CONF43_octanol

Title:	etaconazole_RR_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437915
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RR_CONF43_octanol
Cl	1.803174	-0.215708	2.212536
Cl	2.972733	4.494909	0.019377
O	-1.354518	-0.437947	-1.011503
O	-0.844647	-0.934031	1.104859
N	-0.186382	-2.958875	-0.802701
N	-0.653706	-3.295294	-2.006597
N	-1.340949	-4.762672	-0.461980
C	-0.285412	-0.602335	-0.126526
C	-2.573847	-0.308350	-0.278381
C	-2.091300	-0.270407	1.167643
C	0.588530	-1.762617	-0.610022
C	0.545227	0.679836	-0.051084
C	-3.354466	0.917027	-0.706421
C	-4.673466	1.028066	0.045517
C	1.486704	0.925343	0.947686
C	0.399521	1.651468	-1.037043
C	2.234196	2.093725	0.977970
C	1.133032	2.825350	-1.033175
C	-0.610506	-3.836815	0.110084
C	2.045932	3.037462	-0.015884
C	-1.336930	-4.380937	-1.754615
H	-3.174269	-1.208015	-0.458467
H	-1.972832	0.759453	1.529591
H	-2.737267	-0.808461	1.859606
H	1.386280	-1.961346	0.104091
H	1.054914	-1.508154	-1.560149
H	-2.750746	1.813189	-0.534627
H	-3.549109	0.864858	-1.780237
H	-5.300264	0.148303	-0.111430
H	-4.525847	1.140844	1.121479
H	-5.239032	1.896208	-0.292976
H	-0.308164	1.493216	-1.838125
H	2.952303	2.260494	1.768770
H	0.988342	3.558132	-1.814638
H	-0.354028	-3.773306	1.155596
H	-1.848922	-4.923971	-2.534096

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	1.732627
Cl2	C20	1.727529
O3	C9	1.428645
O3	C8	1.397568
O4	C10	1.413677
O4	C8	1.392507
N5	C19	1.335603
N5	C11	1.438279
N5	N6	1.334517
N6	C21	1.307253
N7	C19	1.310731
N7	C21	1.347829
C8	C12	1.529580
C8	C11	1.530947
C9	C10	1.524886
C9	H22	1.096510
C9	C13	1.514640
C10	H23	1.098022
C10	H24	1.088847
C11	H26	1.088580
C11	H25	1.088970
C12	C15	1.394344
C12	C16	1.391910
C13	H27	1.094119
C13	H28	1.092560
C13	C14	1.522334
C14	H29	1.091554
C14	H30	1.091881
C14	H31	1.090006
C15	C17	1.387364
C16	H32	1.080553
C16	C18	1.384215
C17	C20	1.383412
C17	H33	1.081136
C18	C20	1.383206
C18	H34	1.081013
C19	H35	1.078383
C21	H36	1.079172

Solvation input


CPCM Dielectric	-0.02385345Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.72815879	Eh
Nuclear Repulsion	2015.09482289	Eh
Electronic Energy	-3792.82298167	Eh
One Electron Energy	-6443.55826268	Eh
Two Electron Energy	2650.73528101	Eh
Potential Energy	-3550.54038441	Eh
Kinetic Energy	1772.81222563	Eh
Virial Ratio	2.00277296
Dispersion correction	-0.020056757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.26511	29.81329	-0.45182
y	-6.02917	7.58423	1.55505
z	-6.29283	6.71854	0.42571
μ [Debye]			4.25595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72815879	Eh
Final Single Point Energy	-1777.74821554
CPCM Dielectric	-0.02385345	Eh
Nuclear Repulsion	2015.09482289	Eh
Dispersion correction	-0.020056757	Eh

Report data

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