ipconazole_RRR_CONF91_water

Title:	ipconazole_RRR_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436643
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_CONF91_water
Cl	6.828994	-0.192155	0.090779
O	-1.693781	-0.067978	-1.704057
N	-3.343150	1.487416	0.111021
N	-4.115565	1.276453	1.182053
N	-5.380972	1.537430	-0.650316
C	-1.380457	0.041377	-0.331509
C	-2.024570	-1.128192	0.482780
C	0.140411	-0.098777	-0.078420
C	-0.850514	-1.877603	1.128256
C	0.232679	-0.815699	1.261705
C	-3.055472	-1.997347	-0.253727
C	-1.900406	1.395635	0.178509
C	0.973575	1.178041	-0.206459
C	-2.450739	-3.031252	-1.200432
C	-3.963440	-2.691629	0.758527
C	2.444151	0.877821	-0.137306
C	-4.110854	1.630033	-0.968799
C	3.119176	0.383871	-1.251245
C	3.157608	1.036454	1.046794
C	4.464320	0.053446	-1.192252
C	4.504277	0.711211	1.127617
C	-5.320426	1.313427	0.674584
C	5.146206	0.219418	0.003234
H	-2.568305	-0.663001	1.309766
H	0.495175	-0.804064	-0.840902
H	-0.482669	-2.679116	0.483269
H	-1.126555	-2.332398	2.080205
H	0.010449	-0.129208	2.085816
H	1.222348	-1.234138	1.448151
H	-3.691687	-1.331032	-0.845079
H	-1.486268	2.217960	-0.407534
H	-1.617293	1.563689	1.216445
H	0.710121	1.885504	0.583304
H	0.753880	1.673518	-1.157667
H	-1.210770	0.614708	-2.183747
H	-1.707526	-2.603277	-1.871445
H	-1.972733	-3.846487	-0.653398
H	-3.230970	-3.480183	-1.818113
H	-4.711710	-3.309532	0.258269
H	-4.497528	-1.966020	1.375398
H	-3.397786	-3.345114	1.426923
H	-3.716813	1.826104	-1.952230
H	2.590215	0.254093	-2.188024
H	2.658857	1.421008	1.928081
H	4.971022	-0.326757	-2.068868
H	5.041015	0.842201	2.057329
H	-6.195233	1.184802	1.292571

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	1.734598
O2	C6	1.412097
O2	H35	0.964086
N3	N4	1.337251
N3	C12	1.447235
N3	C17	1.332562
N4	C22	1.307892
N5	C17	1.312710
N5	C22	1.345066
C6	C8	1.548140
C6	C12	1.537687
C6	C7	1.563918
C7	H24	1.093598
C7	C11	1.536435
C7	C9	1.535143
C8	H25	1.097573
C8	C10	1.522638
C8	C13	1.529974
C9	H26	1.092585
C9	H27	1.090525
C9	C10	1.522746
C10	H28	1.095361
C10	H29	1.090549
C11	C15	1.526791
C11	C14	1.526732
C11	H30	1.094734
C12	H32	1.088901
C12	H31	1.091410
C13	C16	1.502501
C13	H34	1.094788
C13	H33	1.092537
C14	H36	1.088938
C14	H37	1.091945
C14	H38	1.091709
C15	H41	1.092593
C15	H40	1.091920
C15	H39	1.091774
C16	C19	1.391502
C16	C18	1.393020
C17	H42	1.077427
C18	H43	1.083604
C18	C20	1.386389
C19	C21	1.387744
C19	H44	1.083190
C20	C23	1.386255
C20	H45	1.081553
C21	C23	1.384980
C21	H46	1.081485
C22	H47	1.078768

Solvation input


CPCM Dielectric	-0.03471968Eh
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	-1400.15750900	Eh
Nuclear Repulsion	2091.47881489	Eh
Electronic Energy	-3491.63632389	Eh
One Electron Energy	-6066.70734445	Eh
Two Electron Energy	2575.07102056	Eh
Potential Energy	-2795.43086462	Eh
Kinetic Energy	1395.27335562	Eh
Virial Ratio	2.00350050
Dispersion correction	-0.027046342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.07407	32.22104	1.14698
y	-13.64199	14.39017	0.74818
z	1.37944	-1.60061	-0.22117
μ [Debye]			3.52591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.157509	Eh
Final Single Point Energy	-1400.18455534
CPCM Dielectric	-0.03471968	Eh
Nuclear Repulsion	2091.47881489	Eh
Dispersion correction	-0.027046342	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License