etaconazole_RS_CONF93_water

Title:	etaconazole_RS_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209281
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_CONF93_water
Cl	-0.149303	0.169281	-2.681216
Cl	4.053390	-2.129642	-0.351764
O	-2.352850	-0.041447	-0.680025
O	-1.894802	0.202222	1.483388
N	-0.123572	2.507097	0.657084
N	-0.069959	2.620915	1.986884
N	1.936470	3.058143	1.079099
C	-1.391798	0.450964	0.198907
C	-2.842146	-1.241500	-0.090170
C	-2.765737	-0.922835	1.406109
C	-1.274069	1.965936	-0.015586
C	-0.036643	-0.238582	0.022214
C	-4.231019	-1.554758	-0.599612
C	-4.756829	-2.853000	-0.004207
C	0.585201	-0.391689	-1.215734
C	0.662116	-0.682249	1.141255
C	1.837245	-0.974122	-1.342044
C	1.913388	-1.267152	1.046470
C	1.080211	2.754741	0.136765
C	2.489859	-1.409064	-0.202404
C	1.177411	2.956186	2.186790
H	-2.166504	-2.070842	-0.336827
H	-3.737403	-0.636658	1.816945
H	-2.374549	-1.756668	1.990683
H	-2.175657	2.460761	0.343060
H	-1.173436	2.187419	-1.076234
H	-4.205266	-1.637695	-1.688173
H	-4.903185	-0.728648	-0.353227
H	-4.838346	-2.801306	1.082390
H	-5.748920	-3.081571	-0.391209
H	-4.107079	-3.694401	-0.247229
H	0.223268	-0.568997	2.121688
H	2.294261	-1.080001	-2.315917
H	2.425127	-1.602012	1.937499
H	1.280443	2.725046	-0.923191
H	1.557248	3.145186	3.178553

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	1.732576
Cl2	C20	1.728054
O3	C9	1.423891
O3	C8	1.392340
O4	C10	1.424869
O4	C8	1.401705
N5	C11	1.438396
N5	N6	1.335738
N5	C19	1.334598
N6	C21	1.307020
N7	C21	1.346679
N7	C19	1.308902
C8	C11	1.534603
C8	C12	1.530732
C9	C10	1.531743
C9	C13	1.512161
C9	H22	1.097789
C10	H23	1.093077
C10	H24	1.090886
C11	H25	1.089192
C11	H26	1.088189
C12	C15	1.393789
C12	C16	1.391890
C13	C14	1.521978
C13	H28	1.093147
C13	H27	1.092020
C14	H29	1.090876
C14	H31	1.090500
C14	H30	1.089156
C15	C17	1.386649
C16	C18	1.384477
C16	H32	1.080121
C17	C20	1.383423
C17	H33	1.080973
C18	C20	1.382803
C18	H34	1.080713
C19	H35	1.079111
C21	H36	1.078699

Solvation input


CPCM Dielectric	-0.02899092Eh
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	-1777.71795394	Eh
Nuclear Repulsion	2059.61760387	Eh
Electronic Energy	-3837.33555781	Eh
One Electron Energy	-6533.03559542	Eh
Two Electron Energy	2695.70003761	Eh
Potential Energy	-3550.54227892	Eh
Kinetic Energy	1772.82432499	Eh
Virial Ratio	2.00276036
Dispersion correction	-0.021201150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.40746	28.78354	-1.62392
y	-5.81297	4.46415	-1.34882
z	9.10875	-9.54632	-0.43757
μ [Debye]			5.47985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71795394	Eh
Final Single Point Energy	-1777.73915509
CPCM Dielectric	-0.02899092	Eh
Nuclear Repulsion	2059.61760387	Eh
Dispersion correction	-0.021201150	Eh

Report data

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