ipconazole_RRR_CONF26_water

Title:	ipconazole_RRR_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436661
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_RRR_CONF26_water
Cl	3.972817	3.332403	1.122946
O	-2.577681	-0.795525	-1.288341
N	-0.957066	1.191518	0.182341
N	-1.361482	1.664909	-1.000905
N	-0.232682	3.241497	0.113740
C	-1.499974	-1.169719	-0.451219
C	-1.811961	-2.554448	0.143047
C	-0.277097	-1.470158	-1.353676
C	-1.683036	-3.489253	-1.066630
C	-0.706044	-2.788588	-2.032122
C	-3.065211	-2.737759	1.014464
C	-1.313870	-0.134662	0.657170
C	1.074207	-1.644056	-0.645161
C	-4.408636	-2.561922	0.312293
C	-3.014329	-4.111100	1.683594
C	1.769743	-0.388494	-0.194739
C	-0.283221	2.139877	0.828356
C	2.031492	0.646792	-1.091163
C	2.216692	-0.247372	1.115295
C	2.706788	1.789005	-0.696117
C	2.900194	0.887930	1.530533
C	-0.896571	2.889895	-0.998882
C	3.136301	1.900183	0.617342
H	-0.972349	-2.774329	0.813037
H	-0.168713	-0.679601	-2.101583
H	-2.649653	-3.647263	-1.547243
H	-1.322776	-4.473246	-0.765564
H	0.161847	-3.411134	-2.254941
H	-1.190270	-2.584931	-2.987028
H	-3.016490	-1.994525	1.818533
H	-0.542168	-0.446167	1.359837
H	-2.243631	-0.051853	1.223897
H	1.737140	-2.147538	-1.354642
H	0.984334	-2.331099	0.199919
H	-2.357267	0.078045	-1.648244
H	-4.528190	-3.258921	-0.520021
H	-5.220919	-2.762571	1.014195
H	-4.550704	-1.555625	-0.073733
H	-2.080462	-4.261059	2.229459
H	-3.103027	-4.918687	0.953509
H	-3.832723	-4.228152	2.396099
H	0.134713	1.994864	1.811633
H	1.706981	0.567289	-2.121395
H	2.033265	-1.037870	1.833388
H	2.893167	2.583726	-1.405466
H	3.237986	0.976440	2.554461
H	-1.051795	3.553093	-1.835434

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	1.733969
O2	C6	1.415008
O2	H35	0.970174
N3	C17	1.330709
N3	C12	1.453109
N3	N4	1.337057
N4	C22	1.310243
N5	C22	1.342498
N5	C17	1.314076
C6	C12	1.527908
C6	C7	1.538818
C6	C8	1.549232
C7	C9	1.534210
C7	H24	1.096441
C7	C11	1.537402
C8	C13	1.535662
C8	H25	1.093660
C8	C10	1.543549
C9	H27	1.090262
C9	H26	1.091011
C9	C10	1.541953
C10	H28	1.091076
C10	H29	1.089861
C11	C15	1.528525
C11	H30	1.096037
C11	C14	1.526025
C12	H32	1.092013
C12	H31	1.089174
C13	C16	1.504356
C13	H34	1.092825
C13	H33	1.093772
C14	H38	1.087121
C14	H36	1.092176
C14	H37	1.092122
C15	H40	1.092286
C15	H39	1.092046
C15	H41	1.091391
C16	C19	1.391355
C16	C18	1.394240
C17	H42	1.078207
C18	H43	1.083054
C18	C20	1.384463
C19	H44	1.083601
C19	C21	1.388707
C20	C23	1.386368
C20	H45	1.081432
C21	C23	1.383590
C21	H46	1.081835
C22	H47	1.078770

Solvation input


CPCM Dielectric	-0.02817231Eh
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	-1400.15362569	Eh
Nuclear Repulsion	2214.90691533	Eh
Electronic Energy	-3615.06054102	Eh
One Electron Energy	-6314.04514136	Eh
Two Electron Energy	2698.98460033	Eh
Potential Energy	-2795.42132268	Eh
Kinetic Energy	1395.26769698	Eh
Virial Ratio	2.00350179
Dispersion correction	-0.030440162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.73479	29.92150	0.18671
y	-38.79919	37.01615	-1.78304
z	-1.99985	2.77461	0.77476
μ [Debye]			4.96423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15362569	Eh
Final Single Point Energy	-1400.18406586
CPCM Dielectric	-0.02817231	Eh
Nuclear Repulsion	2214.90691533	Eh
Dispersion correction	-0.030440162	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License