ipconazole_RSS_CONF9_water

Title:	ipconazole_RSS_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207981
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
ipconazole_RSS_CONF9_water
Cl	5.275019	0.207549	-0.564240
O	-1.246446	0.050077	-1.512729
N	-0.270177	1.562968	0.806259
N	0.589602	1.781299	-0.195517
N	1.608764	2.068070	1.776582
C	-1.818210	-0.089942	-0.229562
C	-3.311531	-0.430191	-0.428907
C	-1.266053	-1.298907	0.606198
C	-3.689733	-1.185819	0.837505
C	-2.503382	-2.122276	1.012770
C	-4.259796	0.688490	-0.892628
C	-1.653553	1.220134	0.552428
C	-0.238429	-2.178482	-0.109675
C	-4.898561	1.492828	0.238084
C	-5.365783	0.096559	-1.764316
C	1.135610	-1.582574	-0.242814
C	0.355001	1.726857	1.969721
C	1.900194	-1.329678	0.894375
C	1.693548	-1.288166	-1.483484
C	3.173359	-0.791983	0.805840
C	2.967129	-0.748159	-1.594761
C	1.700511	2.069326	0.436116
C	3.694959	-0.501041	-0.444086
H	-3.294895	-1.179046	-1.232717
H	-0.800331	-0.916955	1.520286
H	-4.638121	-1.717416	0.744958
H	-3.782135	-0.512314	1.694368
H	-2.409514	-2.524953	2.021675
H	-2.618691	-2.975614	0.338047
H	-3.687105	1.378332	-1.523015
H	-2.139580	1.154989	1.524468
H	-2.103754	2.050766	0.007803
H	-0.619124	-2.473161	-1.089629
H	-0.152620	-3.103288	0.469089
H	-0.384061	0.483897	-1.430657
H	-5.569259	0.873039	0.836518
H	-5.497032	2.307783	-0.173037
H	-4.177766	1.942811	0.920120
H	-5.956285	-0.637861	-1.210955
H	-4.958459	-0.403325	-2.644569
H	-6.052629	0.870144	-2.112512
H	-0.139783	1.607546	2.920717
H	1.499631	-1.554360	1.875893
H	1.130466	-1.483685	-2.387641
H	3.745567	-0.596032	1.702246
H	3.379480	-0.521726	-2.568767
H	2.606793	2.308189	-0.097043

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	1.735836
O2	C6	1.411750
O2	H35	0.968836
N3	C12	1.447651
N3	N4	1.338075
N3	C17	1.330921
N4	C22	1.309977
N5	C22	1.343603
N5	C17	1.313640
C6	C8	1.570022
C6	C7	1.544511
C6	C12	1.534575
C7	C11	1.538080
C7	C9	1.522435
C7	H24	1.098713
C8	C10	1.540851
C8	C13	1.530404
C8	H25	1.094688
C9	C10	1.521545
C9	H27	1.093783
C9	H26	1.091146
C10	H29	1.093953
C10	H28	1.090344
C11	C14	1.527577
C11	C15	1.527557
C11	H30	1.096013
C12	H32	1.090526
C12	H31	1.088728
C13	C16	1.503601
C13	H34	1.094348
C13	H33	1.091822
C14	H36	1.091832
C14	H37	1.091485
C14	H38	1.089589
C15	H39	1.092828
C15	H41	1.091527
C15	H40	1.091166
C16	C18	1.393465
C16	C19	1.391845
C17	H42	1.078629
C18	C20	1.384884
C18	H43	1.083656
C19	C21	1.387804
C19	H44	1.082954
C20	C23	1.385290
C20	H45	1.081371
C21	C23	1.383783
C21	H46	1.081662
C22	H47	1.078268

Solvation input


CPCM Dielectric	-0.02966145Eh
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	-1400.15904467	Eh
Nuclear Repulsion	2214.92046123	Eh
Electronic Energy	-3615.07950590	Eh
One Electron Energy	-6314.30263639	Eh
Two Electron Energy	2699.22313049	Eh
Potential Energy	-2795.42835108	Eh
Kinetic Energy	1395.26930640	Eh
Virial Ratio	2.00350451
Dispersion correction	-0.030575934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.71936	48.33873	-2.38064
y	-5.72579	5.09480	-0.63098
z	1.40011	-0.17667	1.22344
μ [Debye]			6.98989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15904467	Eh
CPCM Dielectric	-0.02966145	Eh
Nuclear Repulsion	2214.92046123	Eh
Dispersion correction	-0.030575934	Eh

Report data

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