etaconazole_RR_CONF58_water

Title:	etaconazole_RR_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209524
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_CONF58_water
Cl	2.288608	-0.496310	1.723423
Cl	3.033603	4.518482	0.096137
O	-1.535489	-0.230930	-0.665672
O	-0.596550	-1.019548	1.217984
N	-0.411678	-2.774244	-0.998245
N	-1.257881	-2.939148	-2.019369
N	-1.543945	-4.560100	-0.493158
C	-0.309836	-0.518046	-0.055795
C	-2.605259	-0.500720	0.239816
C	-1.884549	-0.551533	1.573375
C	0.411138	-1.601439	-0.870257
C	0.543330	0.745878	0.015020
C	-3.677601	0.561008	0.145970
C	-4.374618	0.603183	-1.204430
C	1.711356	0.831691	0.772151
C	0.179015	1.870887	-0.718749
C	2.480503	1.985258	0.804401
C	0.927786	3.035457	-0.705864
C	-0.605728	-3.737081	-0.095047
C	2.077694	3.080366	0.061120
C	-1.906401	-4.018704	-1.672257
H	-3.035629	-1.481951	-0.000626
H	-1.832075	0.438745	2.042687
H	-2.330902	-1.249581	2.279657
H	1.352278	-1.882481	-0.401589
H	0.639010	-1.227842	-1.866669
H	-4.410563	0.350396	0.929664
H	-3.241747	1.536039	0.381369
H	-3.686504	0.868824	-2.007322
H	-4.818554	-0.362671	-1.451877
H	-5.176343	1.341685	-1.202742
H	-0.717833	1.845946	-1.319917
H	3.380157	2.024158	1.402478
H	0.612047	3.890288	-1.286925
H	-0.032673	-3.815998	0.814570
H	-2.670745	-4.443155	-2.303926

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	1.732549
Cl2	C20	1.727184
O3	C9	1.427271
O3	C8	1.398789
O4	C10	1.415727
O4	C8	1.398650
N5	C11	1.438360
N5	N6	1.336393
N5	C19	1.334345
N6	C21	1.306333
N7	C21	1.347130
N7	C19	1.310001
C8	C11	1.535217
C8	C12	1.526568
C9	C10	1.516702
C9	C13	1.511949
C9	H22	1.098110
C10	H23	1.097113
C10	H24	1.088731
C11	H25	1.088292
C11	H26	1.088273
C12	C15	1.394595
C12	C16	1.391685
C13	C14	1.520260
C13	H28	1.093648
C13	H27	1.093511
C14	H30	1.091413
C14	H29	1.090276
C14	H31	1.090023
C15	C17	1.386847
C16	C18	1.384575
C16	H32	1.079982
C17	C20	1.383468
C17	H33	1.081012
C18	C20	1.382957
C18	H34	1.080768
C19	H35	1.077972
C21	H36	1.078604

Solvation input


CPCM Dielectric	-0.02590885Eh
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	-1777.71881277	Eh
Nuclear Repulsion	2023.47781632	Eh
Electronic Energy	-3801.19662910	Eh
One Electron Energy	-6460.43132405	Eh
Two Electron Energy	2659.23469496	Eh
Potential Energy	-3550.54808509	Eh
Kinetic Energy	1772.82927231	Eh
Virial Ratio	2.00275804
Dispersion correction	-0.020374191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.51938	31.15919	-0.36019
y	-7.43617	8.72877	1.29260
z	-6.18393	6.76550	0.58157
μ [Debye]			3.71726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71881277	Eh
Final Single Point Energy	-1777.73918697
CPCM Dielectric	-0.02590885	Eh
Nuclear Repulsion	2023.47781632	Eh
Dispersion correction	-0.020374191	Eh

Report data

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