ipconazole_RSS_CONF5_water

Title:	ipconazole_RSS_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207988
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
ipconazole_RSS_CONF5_water
Cl	5.297979	0.152384	-0.530477
O	-1.232075	0.002274	-1.506252
N	-0.277897	1.600976	0.765842
N	0.590693	1.788017	-0.234341
N	1.592821	2.134209	1.736420
C	-1.810651	-0.094114	-0.222582
C	-3.301354	-0.448005	-0.416763
C	-1.258468	-1.268977	0.660237
C	-3.682744	-1.146154	0.881513
C	-2.496705	-2.073785	1.099451
C	-4.249476	0.646257	-0.935331
C	-1.657107	1.244992	0.512931
C	-0.233224	-2.179341	-0.020976
C	-4.903974	1.491451	0.155815
C	-5.342779	0.013802	-1.794361
C	1.144304	-1.595577	-0.169203
C	0.337259	1.801077	1.929524
C	1.916779	-1.337582	0.961820
C	1.697486	-1.317255	-1.415481
C	3.193360	-0.810322	0.861626
C	2.974545	-0.788201	-1.538323
C	1.696827	2.094425	0.397154
C	3.710563	-0.535735	-0.394105
H	-3.277529	-1.232716	-1.185640
H	-0.789948	-0.851584	1.557406
H	-4.631426	-1.680741	0.813021
H	-3.775240	-0.433983	1.706678
H	-2.405362	-2.435593	2.124058
H	-2.610481	-2.953654	0.459232
H	-3.673834	1.313454	-1.587020
H	-2.150967	1.211910	1.482527
H	-2.107402	2.053203	-0.064639
H	-0.613099	-2.505787	-0.991182
H	-0.155006	-3.083441	0.590479
H	-0.370544	0.439696	-1.435210
H	-4.193101	1.965466	0.832047
H	-5.584089	0.893759	0.766136
H	-5.495749	2.290864	-0.293713
H	-6.033593	0.768010	-2.175651
H	-5.931266	-0.705471	-1.219277
H	-4.924092	-0.514046	-2.652773
H	-0.166040	1.711369	2.879255
H	1.519264	-1.553534	1.946649
H	1.127984	-1.517655	-2.314449
H	3.773766	-0.613688	1.752643
H	3.384295	-0.575323	-2.516446
H	2.607864	2.317717	-0.134522

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	1.735510
O2	C6	1.411329
O2	H35	0.968824
N3	C12	1.446689
N3	N4	1.337834
N3	C17	1.331395
N4	C22	1.310040
N5	C22	1.343887
N5	C17	1.313279
C6	C8	1.569898
C6	C7	1.544390
C6	C12	1.535500
C7	C11	1.537939
C7	C9	1.522626
C7	H24	1.098868
C8	C10	1.540732
C8	C13	1.530993
C8	H25	1.094824
C9	C10	1.521409
C9	H27	1.093911
C9	H26	1.091088
C10	H29	1.094073
C10	H28	1.090444
C11	C14	1.527521
C11	C15	1.527496
C11	H30	1.095999
C12	H32	1.090668
C12	H31	1.088627
C13	C16	1.503441
C13	H34	1.094254
C13	H33	1.091866
C14	H37	1.091918
C14	H38	1.091483
C14	H36	1.089642
C15	H40	1.092883
C15	H39	1.091529
C15	H41	1.091235
C16	C18	1.393733
C16	C19	1.391647
C17	H42	1.078585
C18	C20	1.384811
C18	H43	1.083763
C19	C21	1.387756
C19	H44	1.082883
C20	C23	1.385553
C20	H45	1.081410
C21	C23	1.383726
C21	H46	1.081636
C22	H47	1.078206

Solvation input


CPCM Dielectric	-0.02962194Eh
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	-1400.15922354	Eh
Nuclear Repulsion	2212.82952419	Eh
Electronic Energy	-3612.98874773	Eh
One Electron Energy	-6310.11735641	Eh
Two Electron Energy	2697.12860867	Eh
Potential Energy	-2795.42488990	Eh
Kinetic Energy	1395.26566636	Eh
Virial Ratio	2.00350726
Dispersion correction	-0.030483850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.76184	48.37326	-2.38857
y	-5.60029	5.01564	-0.58465
z	1.28474	-0.06052	1.22422
μ [Debye]			6.98223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15922354	Eh
CPCM Dielectric	-0.02962194	Eh
Nuclear Repulsion	2212.82952419	Eh
Dispersion correction	-0.030483850	Eh

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