etaconazole_RS_CONF6_water

Title:	etaconazole_RS_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209301
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

36
etaconazole_RS_CONF6_water
Cl	0.721763	-1.275208	2.570330
Cl	4.452981	-1.303516	-1.231812
O	-2.031423	0.006010	-0.764652
O	-1.877028	-1.179789	1.128322
N	-0.550224	2.168835	0.586199
N	0.717947	2.416120	0.928711
N	0.155970	3.589031	-0.899804
C	-1.260032	-0.168791	0.392683
C	-2.946272	-1.085183	-0.904451
C	-2.470868	-2.047238	0.177392
C	-1.309668	1.122988	1.221166
C	0.175240	-0.517582	-0.000373
C	-4.376858	-0.612362	-0.719553
C	-4.782677	0.476511	-1.700047
C	1.118461	-0.991758	0.908370
C	0.608718	-0.285098	-1.301910
C	2.430653	-1.243863	0.539341
C	1.914653	-0.518868	-1.697835
C	-0.862090	2.861797	-0.511025
C	2.816158	-1.000880	-0.767085
C	1.091669	3.272078	0.015449
H	-2.821578	-1.515377	-1.902041
H	-3.279712	-2.593968	0.660344
H	-1.743492	-2.768884	-0.208953
H	-0.899489	0.968646	2.215915
H	-2.346801	1.440470	1.328848
H	-4.520914	-0.268780	0.309306
H	-5.026571	-1.481693	-0.849624
H	-4.194267	1.383928	-1.564703
H	-4.656514	0.147676	-2.733064
H	-5.830548	0.744879	-1.567869
H	-0.087963	0.092557	-2.035938
H	3.139841	-1.617560	1.264611
H	2.215628	-0.325491	-2.717725
H	-1.834534	2.823904	-0.975017
H	2.084367	3.693922	0.013342

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	1.732000
Cl2	C20	1.728221
O3	C9	1.430802
O3	C8	1.401793
O4	C10	1.417527
O4	C8	1.394262
N5	C11	1.440047
N5	N6	1.336683
N5	C19	1.334675
N6	C21	1.306285
N7	C21	1.346729
N7	C19	1.310139
C8	C11	1.535429
C8	C12	1.528448
C9	C10	1.523792
C9	C13	1.518000
C9	H22	1.093527
C10	H24	1.095039
C10	H23	1.089213
C11	H26	1.089970
C11	H25	1.087011
C12	C15	1.392955
C12	C16	1.391384
C13	C14	1.520428
C13	H27	1.094236
C13	H28	1.093061
C14	H30	1.091409
C14	H29	1.089931
C14	H31	1.089737
C15	C17	1.386213
C16	C18	1.384511
C16	H32	1.080178
C17	C20	1.383620
C17	H33	1.081024
C18	C20	1.382513
C18	H34	1.080813
C19	H35	1.078133
C21	H36	1.078613

Solvation input


CPCM Dielectric	-0.02646026Eh
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	-1777.71685483	Eh
Nuclear Repulsion	2065.52652966	Eh
Electronic Energy	-3843.24338449	Eh
One Electron Energy	-6545.00170536	Eh
Two Electron Energy	2701.75832087	Eh
Potential Energy	-3550.54706348	Eh
Kinetic Energy	1772.83020865	Eh
Virial Ratio	2.00275641
Dispersion correction	-0.021653263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.99999	32.70874	-2.29125
y	4.30231	-5.65218	-1.34987
z	-10.03768	9.47457	-0.56311
μ [Debye]			6.90932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71685483	Eh
CPCM Dielectric	-0.02646026	Eh
Nuclear Repulsion	2065.52652966	Eh
Dispersion correction	-0.021653263	Eh

Report data

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