ipconazole_RSS_CONF13_water

Title:	ipconazole_RSS_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207996
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
ipconazole_RSS_CONF13_water
Cl	5.390799	-2.941858	0.862501
O	-1.975125	1.068823	-1.770125
N	-0.877804	2.642760	0.356740
N	0.095446	2.586572	1.271316
N	0.669912	3.976111	-0.391725
C	-1.987234	0.574904	-0.447017
C	-3.184333	-0.384335	-0.189837
C	-0.714171	-0.268169	-0.077506
C	-2.630545	-1.395212	0.811698
C	-1.231927	-1.662270	0.275915
C	-4.538139	0.242545	0.164566
C	-2.064187	1.816096	0.444518
C	0.387503	-0.247506	-1.137690
C	-5.550403	-0.837217	0.540743
C	-5.102991	1.080478	-0.980291
C	1.637365	-0.926747	-0.652739
C	-0.517948	3.468403	-0.625645
C	2.512613	-0.262867	0.205190
C	1.949568	-2.230622	-1.025559
C	3.664719	-0.871807	0.676661
C	3.097761	-2.859872	-0.563896
C	0.996424	3.397463	0.778133
C	3.947629	-2.171468	0.285316
H	-3.329972	-0.938607	-1.130127
H	-0.288405	0.150526	0.838947
H	-3.235847	-2.299036	0.876650
H	-2.584424	-0.961745	1.817165
H	-0.585250	-2.179803	0.985160
H	-1.299577	-2.289705	-0.619210
H	-4.415796	0.887321	1.042257
H	-2.176881	1.530129	1.488590
H	-2.917956	2.439070	0.179720
H	0.626663	0.783795	-1.408434
H	0.042444	-0.740579	-2.050364
H	-2.039140	0.326008	-2.379982
H	-6.532507	-0.396597	0.721344
H	-5.267158	-1.374376	1.446025
H	-5.663170	-1.571163	-0.261346
H	-6.074622	1.496778	-0.708436
H	-5.246941	0.466220	-1.872620
H	-4.462320	1.914414	-1.263134
H	-1.147737	3.688666	-1.471581
H	2.297562	0.754558	0.511518
H	1.292458	-2.771020	-1.695930
H	4.333280	-0.335787	1.336430
H	3.323873	-3.872368	-0.869513
H	1.925601	3.586180	1.292788

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	C23	1.734757
O2	C6	1.412345
O2	H35	0.963223
N3	C12	1.448649
N3	N4	1.336721
N3	C17	1.332765
N4	C22	1.308639
N5	C22	1.345367
N5	C17	1.312820
C6	C8	1.570987
C6	C7	1.555419
C6	C12	1.530135
C7	C11	1.533418
C7	C9	1.526966
C7	H24	1.101169
C8	C13	1.529086
C8	C10	1.528560
C8	H25	1.093832
C9	C10	1.521353
C9	H27	1.095894
C9	H26	1.089728
C10	H29	1.095217
C10	H28	1.090440
C11	C14	1.527113
C11	C15	1.527052
C11	H30	1.095922
C12	H32	1.089558
C12	H31	1.088376
C13	C16	1.502897
C13	H34	1.093234
C13	H33	1.092740
C14	H38	1.093042
C14	H36	1.091463
C14	H37	1.090093
C15	H40	1.092834
C15	H39	1.091457
C15	H41	1.088994
C16	C18	1.393857
C16	C19	1.391602
C17	H42	1.077385
C18	C20	1.385800
C18	H43	1.084084
C19	C21	1.388321
C19	H44	1.083153
C20	C23	1.386473
C20	H45	1.081474
C21	C23	1.384679
C21	H46	1.081516
C22	H47	1.078821

Solvation input


CPCM Dielectric	-0.03052617Eh
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	-1400.16009181	Eh
Nuclear Repulsion	2122.07336260	Eh
Electronic Energy	-3522.23345441	Eh
One Electron Energy	-6128.22966917	Eh
Two Electron Energy	2605.99621476	Eh
Potential Energy	-2795.42257564	Eh
Kinetic Energy	1395.26248383	Eh
Virial Ratio	2.00351017
Dispersion correction	-0.027538756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.14174	45.41568	-2.72606
y	2.57071	-3.67883	-1.10812
z	-4.05484	3.56129	-0.49355
μ [Debye]			7.58416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16009181	Eh
CPCM Dielectric	-0.03052617	Eh
Nuclear Repulsion	2122.0733626	Eh
Dispersion correction	-0.027538756	Eh

Report data

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