ipconazole_RRS_CONF30_water

Title:	ipconazole_RRS_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436615
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RRS_CONF30_water
Cl	5.256598	3.827682	-0.205549
O	-1.405076	-1.190511	1.639652
N	-1.248112	-2.853418	-0.542652
N	-1.696215	-3.730366	0.361923
N	0.116043	-4.542077	-0.676213
C	-1.671681	-0.558405	0.409174
C	-2.843998	0.452896	0.472190
C	-0.493157	0.386353	0.116273
C	-2.556344	1.414680	-0.692456
C	-1.037147	1.343607	-0.944547
C	-4.285420	-0.068260	0.495761
C	-1.913683	-1.583179	-0.729480
C	0.839202	-0.266858	-0.243774
C	-4.536107	-1.133258	1.560614
C	-5.249035	1.097426	0.706118
C	1.959579	0.735079	-0.246407
C	-0.172509	-3.351397	-1.148017
C	2.380622	1.347403	-1.423313
C	2.581745	1.103706	0.944414
C	3.390370	2.299498	-1.421852
C	3.593772	2.051090	0.968086
C	-0.845868	-4.718196	0.246713
C	3.989207	2.643166	-0.221249
H	-2.686633	0.998123	1.412301
H	-0.345180	0.953035	1.044325
H	-2.882058	2.428057	-0.459492
H	-3.110108	1.109694	-1.584524
H	-0.827561	0.960566	-1.947523
H	-0.558860	2.321173	-0.885211
H	-4.520050	-0.505162	-0.482022
H	-1.593041	-1.182828	-1.690819
H	-2.974095	-1.806753	-0.835075
H	0.776041	-0.724311	-1.233608
H	1.068841	-1.063548	0.468186
H	-2.018821	-1.919019	1.783199
H	-4.033321	-2.079445	1.348627
H	-4.222652	-0.795090	2.550986
H	-5.600764	-1.366882	1.619015
H	-6.283599	0.750019	0.712335
H	-5.166104	1.850034	-0.078789
H	-5.063473	1.593370	1.662299
H	0.354126	-2.835669	-1.934993
H	1.918019	1.078668	-2.365161
H	2.278803	0.640202	1.875809
H	3.703219	2.761946	-2.348141
H	4.067392	2.318719	1.902780
H	-0.930567	-5.607988	0.850673

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	1.734821
O2	C6	1.408798
O2	H35	0.963334
N3	N4	1.337195
N3	C12	1.446166
N3	C17	1.330929
N4	C22	1.308500
N5	C17	1.312852
N5	C22	1.344650
C6	C7	1.549525
C6	C12	1.550890
C6	C8	1.538596
C7	H24	1.098110
C7	C11	1.532924
C7	C9	1.537587
C8	C10	1.528921
C8	H25	1.097409
C8	C13	1.526925
C9	C10	1.541610
C9	H27	1.093369
C9	H26	1.089631
C10	H29	1.089915
C10	H28	1.093896
C11	C15	1.526967
C11	H30	1.096355
C11	C14	1.526754
C12	H32	1.088857
C12	H31	1.089617
C13	H34	1.092857
C13	C16	1.503040
C13	H33	1.092256
C14	H36	1.092246
C14	H37	1.092451
C14	H38	1.091552
C15	H41	1.093012
C15	H39	1.091354
C15	H40	1.090585
C16	C19	1.393209
C16	C18	1.391878
C17	H42	1.078263
C18	C20	1.387832
C18	H43	1.083189
C19	C21	1.386469
C19	H44	1.083562
C20	H45	1.081547
C20	C23	1.384977
C21	C23	1.386160
C21	H46	1.081478
C22	H47	1.078736

Solvation input


CPCM Dielectric	-0.03180847Eh
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	-1400.15650016	Eh
Nuclear Repulsion	2097.57560798	Eh
Electronic Energy	-3497.73210813	Eh
One Electron Energy	-6078.99150679	Eh
Two Electron Energy	2581.25939866	Eh
Potential Energy	-2795.40968823	Eh
Kinetic Energy	1395.25318808	Eh
Virial Ratio	2.00351428
Dispersion correction	-0.026608736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.52968	41.63157	-1.89812
y	-5.27290	5.98879	0.71589
z	1.94399	-3.12686	-1.18287
μ [Debye]			5.96891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15650016	Eh
Final Single Point Energy	-1400.18310889
CPCM Dielectric	-0.03180847	Eh
Nuclear Repulsion	2097.57560798	Eh
Dispersion correction	-0.026608736	Eh

Report data

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