ipconazole_RSR_CONF123_water

Title:	ipconazole_RSR_CONF123_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208106
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_CONF123_water
Cl	5.079337	4.613320	-0.189688
O	-0.684479	-1.786200	1.324828
N	-1.516823	-3.415323	-0.875596
N	-2.488138	-3.467046	-1.793070
N	-2.842632	-5.001263	-0.196958
C	-0.777350	-1.223538	0.033821
C	-2.161988	-0.563151	-0.295386
C	0.287357	-0.119456	-0.251358
C	-1.853761	0.911545	-0.565968
C	-0.453305	0.861922	-1.160399
C	-3.315238	-0.856985	0.677949
C	-0.489880	-2.397245	-0.906340
C	0.808541	0.547527	1.031162
C	-3.330536	0.020722	1.929289
C	-4.654105	-0.720884	-0.042617
C	1.868642	1.571526	0.744104
C	-1.748039	-4.327606	0.068596
C	1.592551	2.935157	0.775594
C	3.162257	1.171060	0.414294
C	2.570501	3.878128	0.489451
C	4.153142	2.095610	0.124984
C	-3.253996	-4.426777	-1.342244
C	3.845809	3.447170	0.165305
H	-2.472059	-0.978151	-1.259238
H	1.152242	-0.554306	-0.764064
H	-1.848269	1.502378	0.353700
H	-2.583025	1.372638	-1.233201
H	-0.496487	0.467345	-2.179607
H	0.030968	1.837423	-1.222091
H	-3.228441	-1.900672	0.997550
H	0.460609	-2.860816	-0.638134
H	-0.406229	-2.052139	-1.935044
H	1.230259	-0.215793	1.687217
H	-0.006446	1.021688	1.586352
H	-0.969124	-1.145818	1.983381
H	-4.067070	-0.351343	2.642975
H	-2.377505	0.067718	2.462257
H	-3.604895	1.050063	1.691219
H	-4.794566	0.287435	-0.439139
H	-5.487548	-0.924369	0.632414
H	-4.727954	-1.421342	-0.876478
H	-1.094035	-4.484800	0.910242
H	0.597029	3.276415	1.032828
H	3.408440	0.116178	0.386911
H	2.335681	4.933392	0.522405
H	5.152055	1.764190	-0.124232
H	-4.142641	-4.734225	-1.870876

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	1.734219
O2	C6	1.411351
O2	H35	0.961667
N3	C12	1.446389
N3	N4	1.337119
N3	C17	1.333124
N4	C22	1.308001
N5	C22	1.345710
N5	C17	1.312428
C6	C7	1.568984
C6	C8	1.560104
C6	C12	1.531055
C7	C11	1.537435
C7	C9	1.530669
C7	H24	1.094248
C8	C13	1.536671
C8	C10	1.529065
C8	H25	1.095440
C9	C10	1.522198
C9	H26	1.093116
C9	H27	1.090703
C10	H28	1.093774
C10	H29	1.090838
C11	C14	1.528547
C11	C15	1.526533
C11	H30	1.094971
C12	H31	1.090991
C12	H32	1.088268
C13	C16	1.501596
C13	H34	1.094198
C13	H33	1.091289
C14	H37	1.092946
C14	H38	1.091555
C14	H36	1.090991
C15	H39	1.092550
C15	H40	1.091650
C15	H41	1.091522
C16	C19	1.393767
C16	C18	1.391656
C17	H42	1.077404
C18	C20	1.388329
C18	H43	1.083370
C19	C21	1.385766
C19	H44	1.083574
C20	C23	1.384632
C20	H45	1.081577
C21	C23	1.386648
C21	H46	1.081561
C22	H47	1.078734

Solvation input


CPCM Dielectric	-0.02974683Eh
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	-1400.15635347	Eh
Nuclear Repulsion	2095.38624293	Eh
Electronic Energy	-3495.54259641	Eh
One Electron Energy	-6074.48444747	Eh
Two Electron Energy	2578.94185107	Eh
Potential Energy	-2795.41781470	Eh
Kinetic Energy	1395.26146123	Eh
Virial Ratio	2.00350823
Dispersion correction	-0.027382610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.07809	33.34374	0.26565
y	-9.85712	10.82022	0.96310
z	4.24693	-3.75803	0.48891
μ [Debye]			2.82718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15635347	Eh
Final Single Point Energy	-1400.18373608
CPCM Dielectric	-0.02974683	Eh
Nuclear Repulsion	2095.38624293	Eh
Dispersion correction	-0.027382610	Eh

Report data

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