etaconazole_RR_CONF10_water

Title:	etaconazole_RR_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209565
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_CONF10_water
Cl	0.940567	-1.077637	1.839976
Cl	3.396478	3.218072	-0.089827
O	-2.463328	0.219152	-0.809004
O	-1.769593	-1.074402	0.856627
N	-0.001765	-2.470127	-1.030671
N	1.246881	-2.191616	-1.413597
N	1.212214	-4.023770	-0.118790
C	-1.361080	-0.514314	-0.349541
C	-3.197227	0.683534	0.329650
C	-2.558863	-0.086233	1.493947
C	-1.115188	-1.625979	-1.371546
C	-0.142431	0.402824	-0.205327
C	-3.129492	2.188015	0.498299
C	-3.699396	2.962825	-0.677648
C	0.895225	0.227928	0.707140
C	-0.028394	1.469782	-1.094937
C	1.980941	1.093886	0.751563
C	1.045336	2.340395	-1.080993
C	-0.002209	-3.553855	-0.254462
C	2.044875	2.143482	-0.144169
C	1.931542	-3.145125	-0.840161
H	-4.237621	0.380051	0.182205
H	-1.942441	0.569227	2.121055
H	-3.290649	-0.581333	2.130324
H	-0.928457	-1.192486	-2.352213
H	-2.008765	-2.246156	-1.440434
H	-3.691728	2.431587	1.404758
H	-2.096897	2.493367	0.688441
H	-3.674672	4.034725	-0.481531
H	-3.132503	2.787673	-1.592644
H	-4.737541	2.688029	-0.872012
H	-0.804841	1.634614	-1.828954
H	2.767893	0.940068	1.476561
H	1.093888	3.156102	-1.787959
H	-0.901338	-3.971338	0.168668
H	3.000911	-3.217355	-0.958716

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	1.729125
Cl2	C20	1.727578
O3	C9	1.432058
O3	C8	1.401438
O4	C10	1.416193
O4	C8	1.391195
N5	C11	1.438225
N5	N6	1.335409
N5	C19	1.333029
N6	C21	1.306434
N7	C21	1.345298
N7	C19	1.309217
C8	C12	1.532007
C8	C11	1.529953
C9	C10	1.534809
C9	C13	1.515419
C9	H22	1.093737
C10	H23	1.096754
C10	H24	1.088857
C11	H26	1.089883
C11	H25	1.088344
C12	C16	1.393847
C12	C15	1.392808
C13	C14	1.519201
C13	H27	1.094123
C13	H28	1.093456
C14	H31	1.091346
C14	H30	1.090534
C14	H29	1.089974
C15	C17	1.389473
C16	C18	1.382410
C16	H32	1.081120
C17	C20	1.381331
C17	H33	1.081007
C18	C20	1.384013
C18	H34	1.080526
C19	H35	1.077852
C21	H36	1.078342

Solvation input


CPCM Dielectric	-0.02878473Eh
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	-1777.71622540	Eh
Nuclear Repulsion	2084.71220814	Eh
Electronic Energy	-3862.42843354	Eh
One Electron Energy	-6583.60535065	Eh
Two Electron Energy	2721.17691711	Eh
Potential Energy	-3550.56087716	Eh
Kinetic Energy	1772.84465177	Eh
Virial Ratio	2.00274789
Dispersion correction	-0.022059775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.19852	26.66154	-2.53698
y	6.16491	-4.83202	1.33289
z	-5.20121	5.17612	-0.02509
μ [Debye]			7.28458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7162254	Eh
Final Single Point Energy	-1777.73828517
CPCM Dielectric	-0.02878473	Eh
Nuclear Repulsion	2084.71220814	Eh
Dispersion correction	-0.022059775	Eh

Report data

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