ipconazole_RSR_CONF184_octanol

Title:	ipconazole_RSR_CONF184_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208181
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RSR_CONF184_octanol
Cl	5.396331	2.952438	-1.407765
O	-2.203815	0.491694	1.986757
N	-1.020842	-2.709086	0.555712
N	-1.805265	-3.364743	-0.301082
N	0.324048	-3.999118	-0.560543
C	-1.796698	-0.330260	0.911866
C	-2.782011	-0.242578	-0.277554
C	-0.517127	0.298542	0.335051
C	-2.389874	1.068456	-1.000633
C	-1.032225	1.508851	-0.437684
C	-4.288100	-0.291502	0.027607
C	-1.540869	-1.739052	1.490250
C	0.575797	0.624318	1.354308
C	-5.071493	-0.268546	-1.284552
C	-4.739711	-1.500603	0.845607
C	1.793320	1.206717	0.692840
C	0.245421	-3.101334	0.391336
C	2.680580	0.392069	-0.007018
C	2.050208	2.573864	0.728836
C	3.788294	0.916380	-0.654078
C	3.152612	3.120071	0.087024
C	-0.958930	-4.122812	-0.950945
C	4.014201	2.283236	-0.602309
H	-2.559670	-1.084587	-0.939865
H	-0.111087	-0.412140	-0.395237
H	-3.141576	1.843577	-0.838786
H	-2.339548	0.910022	-2.078088
H	-0.337478	1.821512	-1.217149
H	-1.151584	2.359939	0.236781
H	-4.553812	0.618053	0.581419
H	-2.443836	-2.157215	1.930188
H	-0.815611	-1.656825	2.300552
H	0.867471	-0.275062	1.904925
H	0.190425	1.327755	2.094503
H	-3.079895	0.223823	2.283007
H	-4.862874	-1.162089	-1.878333
H	-6.146098	-0.244810	-1.095251
H	-4.834630	0.599015	-1.901265
H	-4.373299	-2.433317	0.414845
H	-5.829127	-1.553992	0.871415
H	-4.415957	-1.466377	1.887002
H	1.060539	-2.721770	0.988300
H	2.513579	-0.677953	-0.050502
H	1.380723	3.232622	1.268631
H	4.466519	0.264911	-1.188672
H	3.334007	4.185754	0.128041
H	-1.279197	-4.794583	-1.732184

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	1.734034
O2	C6	1.413062
O2	H35	0.962827
N3	C12	1.443868
N3	C17	1.335777
N3	N4	1.333905
N4	C22	1.308921
N5	C22	1.346754
N5	C17	1.310829
C6	C7	1.547013
C6	C12	1.544238
C6	C8	1.537989
C7	C9	1.547716
C7	C11	1.537472
C7	H24	1.094107
C8	C13	1.529542
C8	C10	1.525547
C8	H25	1.096931
C9	C10	1.534298
C9	H26	1.091816
C9	H27	1.090203
C10	H29	1.092474
C10	H28	1.089952
C11	C14	1.528396
C11	C15	1.528071
C11	H30	1.097543
C12	H32	1.090573
C12	H31	1.088005
C13	C16	1.503027
C13	H33	1.094138
C13	H34	1.091432
C14	H36	1.092940
C14	H37	1.091409
C14	H38	1.090459
C15	H41	1.091097
C15	H40	1.091029
C15	H39	1.090765
C16	C18	1.393084
C16	C19	1.391538
C17	H42	1.079283
C18	C20	1.385864
C18	H43	1.083848
C19	C21	1.387645
C19	H44	1.083306
C20	C23	1.386366
C20	H45	1.081754
C21	C23	1.384850
C21	H46	1.081789
C22	H47	1.078972

Solvation input


CPCM Dielectric	-0.02537724Eh
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	-1400.16843233	Eh
Nuclear Repulsion	2114.96872045	Eh
Electronic Energy	-3515.13715278	Eh
One Electron Energy	-6113.91911775	Eh
Two Electron Energy	2598.78196497	Eh
Potential Energy	-2795.41880400	Eh
Kinetic Energy	1395.25037167	Eh
Virial Ratio	2.00352486
Dispersion correction	-0.027325815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.39683	41.85055	-1.54628
y	-6.86946	7.07748	0.20802
z	5.20622	-3.97757	1.22865
μ [Debye]			5.04778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16843233	Eh
Final Single Point Energy	-1400.19575814
CPCM Dielectric	-0.02537724	Eh
Nuclear Repulsion	2114.96872045	Eh
Dispersion correction	-0.027325815	Eh

Report data

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