ipconazole_RRS_CONF55_octanol

Title:	ipconazole_RRS_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208319
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
ipconazole_RRS_CONF55_octanol
Cl	5.263919	3.572728	-0.202418
O	-1.710878	-1.190042	1.900416
N	-1.167049	-2.727866	-0.552030
N	-0.710684	-3.375951	0.522571
N	0.188650	-4.234030	-1.329664
C	-1.796539	-0.598611	0.626059
C	-2.897377	0.485945	0.669368
C	-0.565665	0.276716	0.290263
C	-2.594166	1.384793	-0.533992
C	-1.072855	1.263577	-0.766395
C	-4.353964	0.020602	0.859951
C	-2.141233	-1.659003	-0.432567
C	0.748045	-0.414266	-0.076398
C	-5.109466	1.015766	1.739112
C	-5.141887	-0.201846	-0.429770
C	1.889680	0.563753	-0.118561
C	-0.627000	-3.255034	-1.649784
C	2.348250	1.091872	-1.321731
C	2.500457	0.989731	1.059020
C	3.381636	2.017529	-1.358867
C	3.535337	1.911786	1.044333
C	0.104710	-4.265652	0.010898
C	3.967675	2.420709	-0.170617
H	-2.640018	1.059647	1.568704
H	-0.381452	0.837326	1.215024
H	-2.904606	2.413957	-0.350876
H	-3.135042	1.057532	-1.422983
H	-0.866159	0.889499	-1.773140
H	-0.564065	2.224504	-0.688237
H	-4.325180	-0.929431	1.406029
H	-2.239861	-1.216065	-1.423003
H	-3.098278	-2.119549	-0.182182
H	0.666854	-0.900545	-1.050398
H	0.975828	-1.192644	0.656391
H	-1.219767	-2.023559	1.830221
H	-5.134526	2.010038	1.285392
H	-6.144328	0.703649	1.895110
H	-4.645885	1.114138	2.722517
H	-4.639742	-0.852345	-1.146382
H	-5.350820	0.740673	-0.940761
H	-6.105710	-0.662990	-0.205015
H	-0.848359	-2.897790	-2.643655
H	1.897831	0.776883	-2.255538
H	2.170411	0.591013	2.011393
H	3.722928	2.414215	-2.305711
H	3.999314	2.224972	1.970111
H	0.652317	-4.959497	0.629703

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	1.734476
O2	C6	1.407521
O2	H35	0.969983
N3	C12	1.451129
N3	N4	1.335309
N3	C17	1.332150
N4	C22	1.310818
N5	C22	1.343560
N5	C17	1.313847
C6	C8	1.547258
C6	C7	1.545957
C6	C12	1.537509
C7	C11	1.540945
C7	C9	1.532299
C7	H24	1.097348
C8	C10	1.532208
C8	C13	1.528964
C8	H25	1.096996
C9	C10	1.543727
C9	H27	1.090849
C9	H26	1.090451
C10	H28	1.093706
C10	H29	1.090118
C11	C14	1.527763
C11	C15	1.527641
C11	H30	1.096172
C12	H32	1.091206
C12	H31	1.089443
C13	C16	1.503871
C13	H34	1.093040
C13	H33	1.091666
C14	H36	1.093191
C14	H37	1.092104
C14	H38	1.091636
C15	H40	1.092294
C15	H41	1.091844
C15	H39	1.090335
C16	C19	1.393271
C16	C18	1.391695
C17	H42	1.079075
C18	C20	1.387842
C18	H43	1.083555
C19	C21	1.386138
C19	H44	1.083938
C20	C23	1.384895
C20	H45	1.081829
C21	C23	1.386370
C21	H46	1.081862
C22	H47	1.078987

Solvation input


CPCM Dielectric	-0.02634547Eh
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	-1400.16828485	Eh
Nuclear Repulsion	2105.26709647	Eh
Electronic Energy	-3505.43538132	Eh
One Electron Energy	-6094.38002306	Eh
Two Electron Energy	2588.94464174	Eh
Potential Energy	-2795.39585245	Eh
Kinetic Energy	1395.22756760	Eh
Virial Ratio	2.00354116
Dispersion correction	-0.026627476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.84738	43.26218	-1.58521
y	-3.69448	3.84167	0.14719
z	1.15477	-2.22600	-1.07123
μ [Debye]			4.87740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16828485	Eh
CPCM Dielectric	-0.02634547	Eh
Nuclear Repulsion	2105.26709647	Eh
Dispersion correction	-0.026627476	Eh

Report data

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