etaconazole_RS_CONF66_water

Title:	etaconazole_RS_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437735
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_RS_CONF66_water
Cl	0.216484	-0.515283	-2.712294
Cl	4.501188	-1.770493	0.192424
O	-2.059583	-0.626952	-0.835016
O	-1.802911	0.056699	1.283817
N	-0.319075	2.407426	0.261146
N	-0.547525	2.832177	1.506671
N	1.547563	3.336468	0.876150
C	-1.237273	0.132403	0.010576
C	-3.009231	-1.357247	-0.053051
C	-2.450545	-1.204908	1.353847
C	-1.265862	1.594973	-0.456020
C	0.194858	-0.402945	0.021419
C	-4.404511	-0.782681	-0.235215
C	-5.474025	-1.656541	0.401867
C	0.911718	-0.698864	-1.136235
C	0.868926	-0.527460	1.233039
C	2.231662	-1.122488	-1.094254
C	2.185122	-0.949676	1.306144
C	0.934030	2.700979	-0.090126
C	2.856033	-1.247028	0.133808
C	0.593775	3.383798	1.824893
H	-2.989624	-2.400941	-0.378223
H	-3.208435	-1.161195	2.134846
H	-1.742469	-2.003069	1.600551
H	-2.266843	2.004439	-0.322151
H	-1.023268	1.653861	-1.515262
H	-4.605934	-0.686717	-1.304760
H	-4.445695	0.226685	0.185308
H	-5.331163	-1.763351	1.478447
H	-6.464048	-1.227485	0.249857
H	-5.479469	-2.658195	-0.031058
H	0.358644	-0.287724	2.154757
H	2.761910	-1.345720	-2.009265
H	2.673893	-1.037667	2.265972
H	1.345903	2.457669	-1.057232
H	0.744041	3.849158	2.786211

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	1.732344
Cl2	C20	1.727422
O3	C8	1.402797
O3	C9	1.430605
O4	C8	1.395285
O4	C10	1.419854
N5	N6	1.335640
N5	C19	1.334106
N5	C11	1.439032
N6	C21	1.306949
N7	C21	1.346130
N7	C19	1.309182
C8	C11	1.535461
C8	C12	1.528959
C9	C13	1.519907
C9	H22	1.093352
C9	C10	1.521414
C10	H24	1.095123
C10	H23	1.089159
C11	H25	1.089746
C11	H26	1.088262
C12	C15	1.393420
C12	C16	1.392083
C13	H28	1.094237
C13	H27	1.092569
C13	C14	1.520975
C14	H29	1.091257
C14	H30	1.089652
C14	H31	1.091222
C15	C17	1.386893
C16	C18	1.384190
C16	H32	1.080474
C17	H33	1.080852
C17	C20	1.383288
C18	H34	1.080699
C18	C20	1.383080
C19	H35	1.078950
C21	H36	1.078551

Solvation input


CPCM Dielectric	-0.02890462Eh
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	-1777.71755207	Eh
Nuclear Repulsion	2049.04062982	Eh
Electronic Energy	-3826.75818190	Eh
One Electron Energy	-6511.89886156	Eh
Two Electron Energy	2685.14067966	Eh
Potential Energy	-3550.54184475	Eh
Kinetic Energy	1772.82429268	Eh
Virial Ratio	2.00276015
Dispersion correction	-0.020951249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.23145	32.67319	-1.55826
y	-0.99824	-0.38357	-1.38181
z	9.26099	-9.45471	-0.19373
μ [Debye]			5.31661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71755207	Eh
Final Single Point Energy	-1777.73850332
CPCM Dielectric	-0.02890462	Eh
Nuclear Repulsion	2049.04062982	Eh
Dispersion correction	-0.020951249	Eh

Report data

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