ipconazole_RRR_CONF174_water

Title:	ipconazole_RRR_CONF174_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208392
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_RRR_CONF174_water
Cl	6.858901	-0.050145	0.047841
O	-1.607288	-0.114271	-1.687081
N	-3.337732	1.400699	0.101798
N	-3.948643	1.706120	-1.044589
N	-5.456546	1.445171	0.596816
C	-1.361572	-0.092627	-0.299588
C	-1.968509	-1.291398	0.523988
C	0.159855	-0.168930	-0.013327
C	-0.781032	-1.872563	1.313821
C	0.243307	-0.750862	1.386645
C	-2.743165	-2.350897	-0.273401
C	-1.904226	1.251403	0.199192
C	0.958852	1.110066	-0.263919
C	-3.057339	-3.558895	0.608373
C	-4.051697	-1.820036	-0.852167
C	2.437381	0.854374	-0.192443
C	-4.247543	1.246859	1.064736
C	3.151420	1.083376	0.980113
C	3.122856	0.337863	-1.289589
C	4.508705	0.808171	1.064947
C	4.479263	0.056898	-1.226526
C	-5.210198	1.715378	-0.698314
C	5.161695	0.295090	-0.043734
H	-2.674684	-0.885435	1.257746
H	0.547916	-0.937732	-0.697160
H	-0.340508	-2.713012	0.768126
H	-1.079603	-2.249415	2.291979
H	-0.037711	-0.004659	2.137711
H	1.242186	-1.104918	1.643409
H	-2.110365	-2.708203	-1.096491
H	-1.457114	2.076340	-0.354751
H	-1.641402	1.386333	1.247904
H	0.692118	1.875633	0.468435
H	0.706236	1.508749	-1.250238
H	-1.260136	-0.936958	-2.048597
H	-3.633282	-4.299544	0.050741
H	-2.161935	-4.059469	0.976496
H	-3.655037	-3.265891	1.475442
H	-4.566940	-2.601558	-1.414447
H	-3.906267	-0.975560	-1.520446
H	-4.724316	-1.502377	-0.051074
H	-3.988300	1.020557	2.087172
H	2.643793	1.486128	1.848104
H	2.593110	0.152472	-2.216446
H	5.045858	0.994863	1.984859
H	4.994766	-0.339968	-2.090551
H	-5.988507	1.937879	-1.411417

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	1.734382
O2	C6	1.409249
O2	H35	0.963339
N3	C12	1.444546
N3	N4	1.334428
N3	C17	1.333669
N4	C22	1.308248
N5	C22	1.345757
N5	C17	1.311474
C6	C7	1.575976
C6	C8	1.550002
C6	C12	1.532864
C7	C9	1.540029
C7	C11	1.535728
C7	H24	1.096307
C8	C13	1.528733
C8	C10	1.518397
C8	H25	1.099671
C9	C10	1.520785
C9	H26	1.094623
C9	H27	1.089934
C10	H28	1.095395
C10	H29	1.090432
C11	C14	1.528231
C11	C15	1.526119
C11	H30	1.097989
C12	H31	1.089625
C12	H32	1.089532
C13	C16	1.502177
C13	H34	1.093430
C13	H33	1.092512
C14	H38	1.093116
C14	H36	1.091432
C14	H37	1.089879
C15	H41	1.093194
C15	H39	1.091976
C15	H40	1.086686
C16	C19	1.392978
C16	C18	1.391827
C17	H42	1.078793
C18	C20	1.387500
C18	H43	1.083191
C19	C21	1.386636
C19	H44	1.083543
C20	C23	1.385215
C20	H45	1.081492
C21	C23	1.386162
C21	H46	1.081566
C22	H47	1.078790

Solvation input


CPCM Dielectric	-0.03827244Eh
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	-1400.15901063	Eh
Nuclear Repulsion	2087.82943660	Eh
Electronic Energy	-3487.98844724	Eh
One Electron Energy	-6059.38237596	Eh
Two Electron Energy	2571.39392873	Eh
Potential Energy	-2795.42146504	Eh
Kinetic Energy	1395.26245441	Eh
Virial Ratio	2.00350942
Dispersion correction	-0.026937095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.57827	33.52761	0.94934
y	-15.44327	14.57761	-0.86566
z	3.87839	-2.82749	1.05090
μ [Debye]			4.21892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15901063	Eh
Final Single Point Energy	-1400.18594773
CPCM Dielectric	-0.03827244	Eh
Nuclear Repulsion	2087.8294366	Eh
Dispersion correction	-0.026937095	Eh

Report data

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