etaconazole_RR_CONF2_octanol

Title:	etaconazole_RR_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209619
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_CONF2_octanol
Cl	-0.309083	0.970446	-2.492375
Cl	3.689581	2.602007	0.627416
O	-2.372142	-0.047123	-0.622517
O	-1.770054	-1.144764	1.211033
N	0.162948	-2.662819	-0.470631
N	1.333252	-2.417889	-1.063970
N	1.608971	-3.813641	0.663319
C	-1.310026	-0.737582	-0.042969
C	-3.130004	0.573501	0.413104
C	-2.608215	-0.106258	1.690453
C	-1.037525	-1.987968	-0.886909
C	-0.060800	0.133020	0.099257
C	-2.966475	2.083323	0.414310
C	-3.867744	2.743379	1.447736
C	0.447620	0.913797	-0.936396
C	0.650259	0.124174	1.294949
C	1.595768	1.675339	-0.783710
C	1.799881	0.873878	1.476956
C	0.342818	-3.490168	0.563442
C	2.260513	1.650196	0.429698
C	2.169449	-3.130102	-0.354860
H	-4.180396	0.322679	0.236370
H	-2.046802	0.592990	2.321123
H	-3.397840	-0.551812	2.294470
H	-0.925217	-1.723827	-1.935635
H	-1.885411	-2.667852	-0.799902
H	-1.922069	2.342444	0.609826
H	-3.206375	2.468347	-0.579171
H	-3.728409	3.824435	1.448228
H	-4.921766	2.548362	1.241938
H	-3.660140	2.393803	2.461325
H	0.302911	-0.484695	2.117919
H	1.965670	2.275511	-1.603518
H	2.322259	0.846791	2.422990
H	-0.462880	-3.831854	1.193948
H	3.223698	-3.162628	-0.582339

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	1.731150
Cl2	C20	1.728373
O3	C9	1.425496
O3	C8	1.393090
O4	C10	1.418045
O4	C8	1.396404
N5	C11	1.438696
N5	C19	1.336475
N5	N6	1.334786
N6	C21	1.307406
N7	C21	1.348351
N7	C19	1.310631
C8	C11	1.532957
C8	C12	1.529295
C9	C10	1.538167
C9	C13	1.518653
C9	H22	1.094290
C10	H23	1.096301
C10	H24	1.089432
C11	H26	1.090286
C11	H25	1.087295
C12	C15	1.393083
C12	C16	1.391173
C13	C14	1.521818
C13	H27	1.093688
C13	H28	1.092154
C14	H31	1.092092
C14	H30	1.091488
C14	H29	1.089998
C15	C17	1.386183
C16	C18	1.384490
C16	H32	1.081042
C17	C20	1.383791
C17	H33	1.081258
C18	C20	1.382607
C18	H34	1.081015
C19	H35	1.078627
C21	H36	1.079002

Solvation input


CPCM Dielectric	-0.02365078Eh
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	-1777.72570667	Eh
Nuclear Repulsion	2071.76720600	Eh
Electronic Energy	-3849.49291267	Eh
One Electron Energy	-6557.46568215	Eh
Two Electron Energy	2707.97276948	Eh
Potential Energy	-3550.52997683	Eh
Kinetic Energy	1772.80427016	Eh
Virial Ratio	2.00277607
Dispersion correction	-0.021768031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.91153	23.75617	-2.15536
y	-0.13182	0.84029	0.70847
z	12.68465	-11.64387	1.04078
μ [Debye]			6.34469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72570667	Eh
Final Single Point Energy	-1777.74747471
CPCM Dielectric	-0.02365078	Eh
Nuclear Repulsion	2071.767206	Eh
Dispersion correction	-0.021768031	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License