ipconazole_RSR_CONF66_octanol

Title:	ipconazole_RSR_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208139
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_CONF66_octanol
Cl	5.380473	0.674451	0.892433
O	-1.801003	1.316300	1.223893
N	-0.141114	-1.723696	0.120838
N	-0.886237	-2.729110	-0.344789
N	1.243543	-2.978912	-0.986216
C	-1.640146	0.300736	0.251597
C	-2.980918	-0.347635	-0.157002
C	-1.146324	0.890680	-1.093943
C	-3.620196	0.717998	-1.049613
C	-2.441704	1.316936	-1.830375
C	-3.871118	-0.962891	0.933706
C	-0.677361	-0.671389	0.950452
C	-0.160598	2.063171	-1.024134
C	-4.522293	0.024105	1.900349
C	-4.949503	-1.827963	0.282260
C	1.221833	1.734402	-0.537499
C	1.126165	-1.891605	-0.262474
C	1.604537	1.956856	0.782932
C	2.165273	1.194070	-1.408846
C	2.877709	1.634797	1.231155
C	3.444333	0.868615	-0.982670
C	-0.016562	-3.451486	-1.005767
C	3.788464	1.086678	0.342292
H	-2.705521	-1.178162	-0.815931
H	-0.678707	0.083383	-1.666356
H	-4.125402	1.488335	-0.458654
H	-4.381318	0.297326	-1.707504
H	-2.423245	0.956406	-2.859287
H	-2.518304	2.404823	-1.886945
H	-3.243803	-1.638959	1.525863
H	-1.179189	-1.131714	1.803092
H	0.176446	-0.122829	1.344305
H	-0.587672	2.863169	-0.416629
H	-0.078552	2.466349	-2.037317
H	-2.523634	1.899743	0.971048
H	-5.136056	0.763223	1.380922
H	-5.185927	-0.508488	2.584465
H	-3.797070	0.557779	2.511124
H	-4.516213	-2.570479	-0.390608
H	-5.656562	-1.228158	-0.295053
H	-5.525434	-2.366983	1.037034
H	1.914350	-1.209309	0.013201
H	0.897677	2.384020	1.483448
H	1.904064	1.021587	-2.446242
H	3.151652	1.815031	2.261973
H	4.158822	0.448349	-1.677567
H	-0.301967	-4.357250	-1.517753

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	1.734093
O2	C6	1.415134
O2	H35	0.962565
N3	C12	1.443319
N3	N4	1.335243
N3	C17	1.334585
N4	C22	1.309601
N5	C22	1.345947
N5	C17	1.311418
C6	C8	1.549959
C6	C7	1.544347
C6	C12	1.536353
C7	C11	1.536437
C7	C9	1.530034
C7	H24	1.095357
C8	C10	1.549850
C8	C13	1.533383
C8	H25	1.094555
C9	C10	1.535304
C9	H26	1.094479
C9	H27	1.090455
C10	H29	1.092047
C10	H28	1.090405
C11	C15	1.528282
C11	C14	1.527281
C11	H30	1.096012
C12	H31	1.091204
C12	H32	1.088588
C13	C16	1.502005
C13	H34	1.093537
C13	H33	1.091536
C14	H36	1.092156
C14	H37	1.091824
C14	H38	1.088027
C15	H40	1.092240
C15	H41	1.091752
C15	H39	1.091706
C16	C19	1.393299
C16	C18	1.392654
C17	H42	1.078314
C18	C20	1.387657
C18	H43	1.082979
C19	C21	1.386918
C19	H44	1.083592
C20	C23	1.385636
C20	H45	1.081718
C21	C23	1.386182
C21	H46	1.081665
C22	H47	1.078886

Solvation input


CPCM Dielectric	-0.02225473Eh
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	-1400.16495010	Eh
Nuclear Repulsion	2182.93258421	Eh
Electronic Energy	-3583.09753432	Eh
One Electron Energy	-6249.91775728	Eh
Two Electron Energy	2666.82022296	Eh
Potential Energy	-2795.40551490	Eh
Kinetic Energy	1395.24056479	Eh
Virial Ratio	2.00352942
Dispersion correction	-0.029423731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.28060	45.62590	-1.65470
y	2.03426	-0.51037	1.52388
z	-2.42125	2.22360	-0.19764
μ [Debye]			5.73980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1649501	Eh
Final Single Point Energy	-1400.19437384
CPCM Dielectric	-0.02225473	Eh
Nuclear Repulsion	2182.93258421	Eh
Dispersion correction	-0.029423731	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License