etaconazole_RS_CONF83_octanol

Title:	etaconazole_RS_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437776
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_RS_CONF83_octanol
Cl	0.090787	-0.722218	-2.564427
Cl	4.524414	-1.777499	0.193121
O	-2.093824	-0.741797	-0.552087
O	-1.686766	0.107367	1.493501
N	-0.382254	2.389968	0.179973
N	0.799354	2.634572	-0.391301
N	0.669391	3.646691	1.600661
C	-1.230076	0.080293	0.166155
C	-2.850926	-1.522838	0.364535
C	-2.909378	-0.607101	1.573911
C	-1.331720	1.495113	-0.429084
C	0.207110	-0.431010	0.153691
C	-4.181446	-1.912137	-0.251100
C	-4.999457	-0.759938	-0.815304
C	0.869311	-0.788601	-1.019072
C	0.933726	-0.500173	1.338184
C	2.190435	-1.208829	-1.016142
C	2.256462	-0.908677	1.370416
C	-0.443862	2.993234	1.370372
C	2.874385	-1.262474	0.185261
C	1.394091	3.392269	0.492956
H	-2.296304	-2.434921	0.621353
H	-3.761955	0.079563	1.543163
H	-2.942102	-1.153791	2.516658
H	-2.341750	1.874996	-0.270016
H	-1.142559	1.489564	-1.499763
H	-4.752677	-2.438693	0.518565
H	-3.996293	-2.647007	-1.038185
H	-5.278047	-0.031221	-0.052901
H	-4.463756	-0.229993	-1.602232
H	-5.926312	-1.136417	-1.248763
H	0.462657	-0.226937	2.270931
H	2.676217	-1.486463	-1.941192
H	2.789316	-0.947480	2.310230
H	-1.305326	2.938069	2.016641
H	2.387116	3.782482	0.331580

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	1.731655
Cl2	C20	1.728557
O3	C9	1.422471
O3	C8	1.392036
O4	C10	1.418348
O4	C8	1.403975
N5	N6	1.335059
N5	C19	1.335955
N5	C11	1.439862
N6	C21	1.307565
N7	C21	1.347936
N7	C19	1.311248
C8	C11	1.538297
C8	C12	1.525480
C9	C10	1.518085
C9	C13	1.516853
C9	H22	1.097933
C10	H23	1.095144
C10	H24	1.090281
C11	H26	1.087275
C11	H25	1.090768
C12	C16	1.391322
C12	C15	1.393469
C13	H27	1.093595
C13	H28	1.092620
C13	C14	1.521522
C14	H31	1.090268
C14	H29	1.090825
C14	H30	1.089529
C15	C17	1.386351
C16	H32	1.080084
C16	C18	1.384754
C17	C20	1.383486
C17	H33	1.081102
C18	C20	1.382604
C18	H34	1.081059
C19	H35	1.078345
C21	H36	1.079077

Solvation input


CPCM Dielectric	-0.02332337Eh
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	-1777.72489634	Eh
Nuclear Repulsion	2051.65685213	Eh
Electronic Energy	-3829.38174848	Eh
One Electron Energy	-6517.36061247	Eh
Two Electron Energy	2687.97886400	Eh
Potential Energy	-3550.53205958	Eh
Kinetic Energy	1772.80716324	Eh
Virial Ratio	2.00277398
Dispersion correction	-0.020930665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.34012	31.86149	-2.47863
y	1.09606	-2.26486	-1.16880
z	7.51450	-6.82939	0.68511
μ [Debye]			7.17988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72489634	Eh
Final Single Point Energy	-1777.74582701
CPCM Dielectric	-0.02332337	Eh
Nuclear Repulsion	2051.65685213	Eh
Dispersion correction	-0.020930665	Eh

Report data

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