etaconazole_RS_CONF63_water

Title:	etaconazole_RS_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209299
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_CONF63_water
Cl	1.175250	0.379766	-2.152201
Cl	4.240989	-3.617878	-0.418166
O	-1.263065	0.191041	-0.532547
O	-1.156267	-0.303979	1.644499
N	-0.890275	2.525539	0.947383
N	-1.618937	2.755550	2.042758
N	-2.367371	3.992379	0.324203
C	-0.396903	0.139298	0.561886
C	-2.448460	-0.554153	-0.248337
C	-2.143675	-1.171486	1.113547
C	0.147124	1.532954	0.895037
C	0.774402	-0.803216	0.282997
C	-3.667576	0.348876	-0.252266
C	-3.907249	1.035039	-1.586888
C	1.515950	-0.764708	-0.897041
C	1.160704	-1.729728	1.246215
C	2.581485	-1.623326	-1.120628
C	2.217975	-2.602146	1.049375
C	-1.358131	3.254195	-0.065992
C	2.918320	-2.541517	-0.141730
C	-2.484303	3.639090	1.618472
H	-2.562708	-1.330289	-1.010871
H	-2.998627	-1.179443	1.788862
H	-1.764951	-2.194568	1.021156
H	0.874398	1.849226	0.150143
H	0.662883	1.504141	1.853551
H	-3.581088	1.088110	0.550008
H	-4.532470	-0.272789	-0.004455
H	-3.066978	1.664601	-1.878191
H	-4.068532	0.305177	-2.382614
H	-4.791503	1.670993	-1.541885
H	0.624650	-1.778765	2.183509
H	3.137164	-1.573353	-2.046473
H	2.485580	-3.313382	1.817855
H	-0.920830	3.234304	-1.051375
H	-3.229629	4.057693	2.276397

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	1.732433
Cl2	C20	1.727548
O3	C9	1.428723
O3	C8	1.396674
O4	C10	1.417552
O4	C8	1.394697
N5	C11	1.436719
N5	N6	1.335552
N5	C19	1.332951
N6	C21	1.307486
N7	C21	1.346707
N7	C19	1.309860
C8	C11	1.532720
C8	C12	1.529074
C9	C10	1.526015
C9	C13	1.517142
C9	H22	1.094028
C10	H24	1.094835
C10	H23	1.089521
C11	H26	1.088846
C11	H25	1.088036
C12	C15	1.394226
C12	C16	1.391202
C13	C14	1.519697
C13	H27	1.094345
C13	H28	1.093581
C14	H30	1.091737
C14	H31	1.090123
C14	H29	1.089615
C15	C17	1.386572
C16	C18	1.384804
C16	H32	1.080869
C17	C20	1.383754
C17	H33	1.080956
C18	C20	1.383073
C18	H34	1.080755
C19	H35	1.078243
C21	H36	1.078705

Solvation input


CPCM Dielectric	-0.02683657Eh
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	-1777.71864643	Eh
Nuclear Repulsion	2041.61529483	Eh
Electronic Energy	-3819.33394125	Eh
One Electron Energy	-6496.76268276	Eh
Two Electron Energy	2677.42874151	Eh
Potential Energy	-3550.54415047	Eh
Kinetic Energy	1772.82550404	Eh
Virial Ratio	2.00276008
Dispersion correction	-0.021462857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.59588	29.78110	0.18522
y	8.07295	-9.71140	-1.63845
z	4.95347	-4.93170	0.02177
μ [Debye]			4.19149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71864643	Eh
Final Single Point Energy	-1777.74010928
CPCM Dielectric	-0.02683657	Eh
Nuclear Repulsion	2041.61529483	Eh
Dispersion correction	-0.021462857	Eh

Report data

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