ipconazole_RSR_CONF113_water

Title:	ipconazole_RSR_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436512
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_RSR_CONF113_water
Cl	5.032284	3.353196	-0.544601
O	-2.074945	-1.479672	1.369242
N	-0.607976	-2.935743	-0.590522
N	0.475634	-2.751662	-1.352001
N	0.946007	-4.132596	0.350951
C	-1.994786	-0.971298	0.054687
C	-3.280869	-0.215523	-0.423085
C	-0.805967	0.019572	-0.166113
C	-2.746064	1.025172	-1.150827
C	-1.444053	1.378924	-0.443047
C	-4.323128	0.086431	0.670215
C	-1.840323	-2.214547	-0.824308
C	0.237461	0.030119	0.952521
C	-3.947072	1.192058	1.654509
C	-5.663213	0.429680	0.023621
C	1.432699	0.866124	0.591592
C	-0.308604	-3.752056	0.419330
C	2.393723	0.375829	-0.290672
C	1.608465	2.145918	1.107975
C	3.499559	1.130949	-0.646976
C	2.708697	2.919544	0.763665
C	1.375401	-3.484672	-0.747406
C	3.647421	2.401897	-0.112625
H	-3.801916	-0.858643	-1.141024
H	-0.295948	-0.285381	-1.085434
H	-3.461287	1.849671	-1.170553
H	-2.533052	0.777168	-2.194047
H	-0.800193	2.019453	-1.047113
H	-1.636324	1.916215	0.489633
H	-4.472555	-0.834677	1.240835
H	-1.858979	-1.937152	-1.876524
H	-2.672546	-2.898267	-0.650228
H	0.568796	-0.987888	1.171354
H	-0.200438	0.420396	1.875635
H	-2.101953	-0.755798	2.002290
H	-3.873558	2.164175	1.163075
H	-4.714297	1.281992	2.425317
H	-3.003208	1.025413	2.177922
H	-6.016253	-0.378824	-0.618810
H	-5.599497	1.333090	-0.586882
H	-6.428453	0.605183	0.781820
H	-1.026673	-4.060900	1.160873
H	2.281029	-0.617881	-0.708384
H	0.879565	2.552813	1.798088
H	4.237338	0.728900	-1.327928
H	2.828706	3.910536	1.179785
H	2.382904	-3.565264	-1.124645

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	1.734768
O2	H35	0.962015
O2	C6	1.411710
N3	C17	1.332588
N3	N4	1.337141
N3	C12	1.446879
N4	C22	1.308594
N5	C17	1.312835
N5	C22	1.345575
C6	C7	1.566356
C6	C12	1.530411
C6	C8	1.563287
C7	C11	1.540385
C7	H24	1.095687
C7	C9	1.534584
C8	C13	1.529770
C8	H25	1.094654
C8	C10	1.526985
C9	C10	1.523590
C9	H27	1.093247
C9	H26	1.091665
C10	H29	1.093408
C10	H28	1.090747
C11	C15	1.527001
C11	H30	1.093790
C11	C14	1.527306
C12	H32	1.091042
C12	H31	1.088326
C13	H33	1.092707
C13	C16	1.502587
C13	H34	1.093714
C14	H36	1.091752
C14	H38	1.092067
C14	H37	1.091269
C15	H40	1.092210
C15	H41	1.091448
C15	H39	1.091345
C16	C18	1.393681
C16	C19	1.391193
C17	H42	1.077448
C18	C20	1.385652
C18	H43	1.083809
C19	C21	1.388365
C19	H44	1.083104
C20	C23	1.386616
C20	H45	1.081507
C21	H46	1.081491
C21	C23	1.384574
C22	H47	1.078827

Solvation input


CPCM Dielectric	-0.02944322Eh
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	-1400.15706631	Eh
Nuclear Repulsion	2129.72231955	Eh
Electronic Energy	-3529.87938586	Eh
One Electron Energy	-6143.52427437	Eh
Two Electron Energy	2613.64488850	Eh
Potential Energy	-2795.41993059	Eh
Kinetic Energy	1395.26286428	Eh
Virial Ratio	2.00350773
Dispersion correction	-0.027852313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.63688	42.88975	-2.74713
y	-1.47785	2.24807	0.77022
z	4.33994	-4.09386	0.24608
μ [Debye]			7.27883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15706631	Eh
Final Single Point Energy	-1400.18491863
CPCM Dielectric	-0.02944322	Eh
Nuclear Repulsion	2129.72231955	Eh
Dispersion correction	-0.027852313	Eh

Report data

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