etaconazole_RS_CONF77_water

Title:	etaconazole_RS_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209289
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_CONF77_water
Cl	0.426651	0.858873	-1.892928
Cl	4.460877	-2.219024	-0.321877
O	-1.921973	0.041443	-0.449813
O	-1.870183	-1.267142	1.343510
N	-0.507254	2.104062	1.064309
N	0.803396	2.312882	1.217656
N	-0.102786	3.910460	-0.071652
C	-1.172574	-0.248064	0.683912
C	-2.620811	-1.135996	-0.853324
C	-2.382425	-2.101597	0.316461
C	-1.171250	0.958096	1.624510
C	0.249084	-0.713019	0.353773
C	-4.076811	-0.802140	-1.124305
C	-4.836486	-0.231292	0.063166
C	1.004058	-0.291108	-0.738007
C	0.859960	-1.596479	1.242437
C	2.295352	-0.756013	-0.953207
C	2.147277	-2.066623	1.058700
C	-1.026087	3.053413	0.285372
C	2.854300	-1.642585	-0.052672
C	0.993973	3.400248	0.518709
H	-2.167757	-1.531174	-1.767671
H	-3.290123	-2.582829	0.679387
H	-1.664724	-2.883343	0.050676
H	-0.679452	0.701454	2.561486
H	-2.202425	1.231958	1.849360
H	-4.558970	-1.720084	-1.470314
H	-4.125917	-0.104334	-1.964144
H	-4.868930	-0.920931	0.908197
H	-4.402651	0.705901	0.412384
H	-5.869650	-0.024219	-0.216072
H	0.314721	-1.936057	2.112077
H	2.855154	-0.419791	-1.814603
H	2.584004	-2.751310	1.771727
H	-2.071354	3.091694	0.023795
H	1.969098	3.855271	0.443158

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	1.729074
Cl2	C20	1.727959
O3	C9	1.427431
O3	C8	1.389513
O4	C10	1.418991
O4	C8	1.400089
N5	C11	1.438038
N5	N6	1.336011
N5	C19	1.333116
N6	C21	1.306603
N7	C21	1.346002
N7	C19	1.309382
C8	C12	1.531759
C8	C11	1.529558
C9	C10	1.535451
C9	C13	1.518166
C9	H22	1.094282
C10	H24	1.094012
C10	H23	1.089594
C11	H26	1.090358
C11	H25	1.088878
C12	C16	1.394057
C12	C15	1.392831
C13	C14	1.520875
C13	H27	1.093079
C13	H28	1.093012
C14	H29	1.091207
C14	H30	1.090182
C14	H31	1.090083
C15	C17	1.389204
C16	C18	1.382744
C16	H32	1.081144
C17	C20	1.381809
C17	H33	1.080938
C18	C20	1.383777
C18	H34	1.080710
C19	H35	1.078180
C21	H36	1.078713

Solvation input


CPCM Dielectric	-0.02809862Eh
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	-1777.71529080	Eh
Nuclear Repulsion	2080.67485675	Eh
Electronic Energy	-3858.39014755	Eh
One Electron Energy	-6575.53264308	Eh
Two Electron Energy	2717.14249553	Eh
Potential Energy	-3550.54808083	Eh
Kinetic Energy	1772.83279003	Eh
Virial Ratio	2.00275407
Dispersion correction	-0.021900548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.19987	31.22526	-1.97461
y	-2.87610	0.87080	-2.00530
z	6.37446	-5.85976	0.51471
μ [Debye]			7.27205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7152908	Eh
Final Single Point Energy	-1777.73719135
CPCM Dielectric	-0.02809862	Eh
Nuclear Repulsion	2080.67485675	Eh
Dispersion correction	-0.021900548	Eh

Report data

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