etaconazole_RR_CONF99_octanol

Title:	etaconazole_RR_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437896
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_CONF99_octanol
Cl	1.951865	-0.238429	2.045880
Cl	2.878656	4.551813	-0.087487
O	-1.487230	-0.373976	-0.868252
O	-0.745517	-0.987571	1.160367
N	-0.227729	-2.917051	-0.833228
N	-0.930559	-3.228090	-1.925392
N	-1.234395	-4.772011	-0.330870
C	-0.332098	-0.574389	-0.107156
C	-2.641778	-0.691559	-0.092301
C	-2.100458	-0.610548	1.323213
C	0.515423	-1.689184	-0.737544
C	0.482063	0.716435	-0.060822
C	-3.798699	0.227123	-0.436212
C	-3.581593	1.709731	-0.174886
C	1.508052	0.940090	0.856183
C	0.243848	1.714684	-1.001509
C	2.245623	2.115353	0.857041
C	0.966348	2.895075	-1.026184
C	-0.422782	-3.842454	0.111269
C	1.962930	3.086747	-0.086070
C	-1.514690	-4.346591	-1.579875
H	-2.947034	-1.721998	-0.313305
H	-2.177293	0.394647	1.751732
H	-2.580636	-1.313890	2.002903
H	1.415222	-1.867355	-0.150347
H	0.827896	-1.399062	-1.739528
H	-4.052245	0.071969	-1.487862
H	-4.664972	-0.126453	0.129963
H	-3.467596	1.934837	0.886015
H	-2.702523	2.094586	-0.692496
H	-4.441041	2.280229	-0.529304
H	-0.527825	1.573711	-1.744330
H	3.030959	2.264531	1.584871
H	0.749232	3.648251	-1.770648
H	0.046333	-3.802825	1.082059
H	-2.163042	-4.881426	-2.256828

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	1.732413
Cl2	C20	1.727708
O3	C9	1.426864
O3	C8	1.397771
O4	C10	1.415814
O4	C8	1.395797
N5	C11	1.438432
N5	C19	1.336597
N5	N6	1.335491
N6	C21	1.308295
N7	C21	1.348911
N7	C19	1.310831
C8	C12	1.526837
C8	C11	1.535724
C9	H22	1.097191
C9	C10	1.517653
C9	C13	1.516812
C10	H24	1.089605
C10	H23	1.095422
C11	H26	1.088936
C11	H25	1.089120
C12	C15	1.394121
C12	C16	1.392171
C13	C14	1.521037
C13	H27	1.092852
C13	H28	1.093617
C14	H29	1.090495
C14	H30	1.090320
C14	H31	1.090748
C15	C17	1.387536
C16	H32	1.080341
C16	C18	1.384174
C17	C20	1.383105
C17	H33	1.081084
C18	C20	1.383376
C18	H34	1.081037
C19	H35	1.078922
C21	H36	1.079201

Solvation input


CPCM Dielectric	-0.02305825Eh
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	-1777.72595310	Eh
Nuclear Repulsion	2028.65990982	Eh
Electronic Energy	-3806.38586292	Eh
One Electron Energy	-6470.80036698	Eh
Two Electron Energy	2664.41450406	Eh
Potential Energy	-3550.52270130	Eh
Kinetic Energy	1772.79674820	Eh
Virial Ratio	2.00278047
Dispersion correction	-0.020813036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.73905	28.23177	-0.50728
y	-6.56948	7.76087	1.19138
z	-5.74597	6.07921	0.33324
μ [Debye]			3.39858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7259531	Eh
Final Single Point Energy	-1777.74676614
CPCM Dielectric	-0.02305825	Eh
Nuclear Repulsion	2028.65990982	Eh
Dispersion correction	-0.020813036	Eh

Report data

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