etaconazole_RS_CONF106_octanol

Title:	etaconazole_RS_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209435
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_RS_CONF106_octanol
Cl	1.075586	0.084321	-2.340572
Cl	4.173606	-3.647253	-0.140268
O	-1.289665	0.255105	-0.587270
O	-1.083106	0.020630	1.625139
N	-0.804360	2.705494	0.745027
N	-1.290428	3.395672	-0.287968
N	-2.346184	3.968030	1.601023
C	-0.371092	0.302648	0.447465
C	-2.271902	-0.706069	-0.229925
C	-2.347174	-0.530655	1.282817
C	0.218958	1.710771	0.574857
C	0.762771	-0.706889	0.262516
C	-3.559933	-0.461587	-0.992047
C	-4.083718	0.965938	-0.937110
C	1.456027	-0.857031	-0.938483
C	1.173220	-1.492257	1.335797
C	2.500666	-1.760043	-1.071289
C	2.214910	-2.398410	1.232112
C	-1.446279	3.052177	1.864271
C	2.869933	-2.525456	0.020381
C	-2.208842	4.140382	0.270692
H	-1.906967	-1.715315	-0.464272
H	-3.138306	0.159276	1.589970
H	-2.498460	-1.479615	1.800364
H	0.804493	1.975188	-0.302775
H	0.887253	1.735237	1.435602
H	-4.306111	-1.154160	-0.592155
H	-3.411087	-0.755410	-2.033928
H	-4.255051	1.310435	0.083714
H	-3.397455	1.665791	-1.411120
H	-5.037914	1.032815	-1.461036
H	0.667491	-1.397369	2.286088
H	3.018268	-1.858875	-2.015435
H	2.506918	-2.992243	2.087059
H	-1.218567	2.630679	2.830371
H	-2.799478	4.839983	-0.300257

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	1.731107
Cl2	C20	1.727368
O3	C9	1.419979
O3	C8	1.384454
O4	C10	1.420904
O4	C8	1.404783
N5	C11	1.437224
N5	C19	1.336023
N5	N6	1.334049
N6	C21	1.307738
N7	C21	1.348462
N7	C19	1.310693
C8	C11	1.532057
C8	C12	1.529384
C9	C10	1.524737
C9	C13	1.516452
C9	H22	1.098487
C10	H23	1.093726
C10	H24	1.091452
C11	H26	1.089999
C11	H25	1.087661
C12	C15	1.394828
C12	C16	1.391835
C13	C14	1.521577
C13	H27	1.093779
C13	H28	1.092704
C14	H29	1.090924
C14	H31	1.090624
C14	H30	1.088778
C15	C17	1.387205
C16	C18	1.384551
C16	H32	1.080657
C17	C20	1.383459
C17	H33	1.081245
C18	C20	1.383289
C18	H34	1.081129
C19	H35	1.078361
C21	H36	1.079016

Solvation input


CPCM Dielectric	-0.02329888Eh
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	-1777.72623390	Eh
Nuclear Repulsion	2034.29400513	Eh
Electronic Energy	-3812.02023904	Eh
One Electron Energy	-6482.21677308	Eh
Two Electron Energy	2670.19653405	Eh
Potential Energy	-3550.53098996	Eh
Kinetic Energy	1772.80475606	Eh
Virial Ratio	2.00277610
Dispersion correction	-0.021142200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.71807	29.74009	0.02202
y	8.31406	-10.01714	-1.70308
z	6.72122	-5.84047	0.88075
μ [Debye]			4.87381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7262339	Eh
Final Single Point Energy	-1777.7473761
CPCM Dielectric	-0.02329888	Eh
Nuclear Repulsion	2034.29400513	Eh
Dispersion correction	-0.021142200	Eh

Report data

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