ipconazole_RSR_CONF149_water

Title:	ipconazole_RSR_CONF149_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208100
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_CONF149_water
Cl	4.907680	4.736559	-0.376239
O	-0.951272	-1.441243	1.408686
N	-1.257343	-3.383487	-0.710397
N	-2.295142	-3.577195	-1.529656
N	-2.267605	-5.143236	0.076148
C	-0.931302	-1.044002	0.052770
C	-2.300641	-0.492074	-0.467040
C	0.035122	0.151218	-0.066930
C	-2.109257	1.035691	-0.595851
C	-0.853584	1.359265	0.201306
C	-3.547923	-0.904355	0.340365
C	-0.414564	-2.210734	-0.799898
C	1.292006	0.065350	0.800433
C	-3.757195	-0.138356	1.647319
C	-4.792072	-0.760489	-0.531880
C	2.220182	1.215627	0.529011
C	-1.260723	-4.317570	0.241518
C	2.240579	2.332997	1.358744
C	3.054441	1.211883	-0.586590
C	3.061140	3.419299	1.090314
C	3.883315	2.286022	-0.872800
C	-2.862956	-4.640223	-1.020197
C	3.876767	3.385448	-0.028496
H	-2.449191	-0.904014	-1.467865
H	0.349844	0.201470	-1.117706
H	-2.977966	1.606300	-0.266213
H	-1.948243	1.299783	-1.643241
H	-0.391018	2.298984	-0.102608
H	-1.073864	1.436263	1.270683
H	-3.471521	-1.974193	0.579167
H	0.585729	-2.501469	-0.475642
H	-0.350732	-1.927208	-1.848761
H	1.817602	-0.874679	0.609522
H	1.016656	0.065564	1.856002
H	-1.739598	-1.964329	1.586074
H	-4.588128	-0.573080	2.205570
H	-2.885931	-0.147327	2.299891
H	-4.014615	0.905671	1.460054
H	-4.940055	0.275294	-0.847070
H	-5.688695	-1.066555	0.010256
H	-4.722855	-1.375412	-1.430626
H	-0.508083	-4.375863	1.011622
H	1.605093	2.363021	2.235376
H	3.064671	0.354160	-1.248726
H	3.061540	4.277195	1.748989
H	4.525909	2.261992	-1.742402
H	-3.744247	-5.075370	-1.464850

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	1.734707
O2	C6	1.413049
O2	H35	0.962571
N3	C12	1.446940
N3	N4	1.336314
N3	C17	1.333666
N4	C22	1.308430
N5	C22	1.345153
N5	C17	1.312586
C6	C7	1.565221
C6	C8	1.541705
C6	C12	1.534707
C7	C9	1.545084
C7	C11	1.541944
C7	H24	1.092434
C8	C13	1.529526
C8	C10	1.523524
C8	H25	1.098046
C9	C10	1.522128
C9	H27	1.092106
C9	H26	1.090372
C10	H29	1.094541
C10	H28	1.090597
C11	C14	1.529274
C11	C15	1.526242
C11	H30	1.098825
C12	H31	1.090988
C12	H32	1.088382
C13	C16	1.502770
C13	H33	1.093779
C13	H34	1.090891
C14	H38	1.091479
C14	H36	1.091366
C14	H37	1.088592
C15	H39	1.092744
C15	H40	1.091568
C15	H41	1.091176
C16	C19	1.393043
C16	C18	1.391901
C17	H42	1.078390
C18	C20	1.387598
C18	H43	1.083156
C19	C21	1.386623
C19	H44	1.083613
C20	C23	1.384965
C20	H45	1.081591
C21	C23	1.386229
C21	H46	1.081532
C22	H47	1.078769

Solvation input


CPCM Dielectric	-0.02940908Eh
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	-1400.15874191	Eh
Nuclear Repulsion	2090.83979991	Eh
Electronic Energy	-3490.99854183	Eh
One Electron Energy	-6065.42768138	Eh
Two Electron Energy	2574.42913956	Eh
Potential Energy	-2795.42469735	Eh
Kinetic Energy	1395.26595543	Eh
Virial Ratio	2.00350671
Dispersion correction	-0.027095433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.88332	34.76431	-0.11901
y	-11.10223	11.27655	0.17431
z	3.68165	-3.75265	-0.07100
μ [Debye]			0.56602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15874191	Eh
Final Single Point Energy	-1400.18583735
CPCM Dielectric	-0.02940908	Eh
Nuclear Repulsion	2090.83979991	Eh
Dispersion correction	-0.027095433	Eh

Report data

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