ipconazole_RRR_CONF30_water

Title:	ipconazole_RRR_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208382
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RRR_CONF30_water
Cl	4.918931	1.378327	-2.451722
O	-0.291099	-0.873706	-0.557791
N	-2.171835	1.305826	-0.076138
N	-3.456438	1.446934	0.265896
N	-3.172910	1.913236	-1.909625
C	-0.804920	-0.625005	0.733935
C	-2.059352	-1.523210	1.026126
C	0.213248	-1.011070	1.836952
C	-1.731188	-2.241489	2.350438
C	-0.661965	-1.395272	3.018541
C	-2.504290	-2.498246	-0.075499
C	-1.163251	0.866623	0.860109
C	1.324724	-0.016842	2.182503
C	-3.594399	-3.427355	0.461711
C	-3.047982	-1.804620	-1.321993
C	2.230824	0.336569	1.032425
C	-2.023835	1.579205	-1.371583
C	2.941823	-0.653223	0.351548
C	2.386206	1.655920	0.614488
C	3.768744	-0.342193	-0.716353
C	3.211309	1.987602	-0.451079
C	-4.011090	1.806399	-0.863706
C	3.893730	0.980934	-1.112063
H	-2.912115	-0.861962	1.212677
H	0.686852	-1.935909	1.484544
H	-1.313294	-3.231399	2.142751
H	-2.615231	-2.390095	2.969965
H	-1.091890	-0.507078	3.491977
H	-0.106713	-1.932954	3.788337
H	-1.647466	-3.119027	-0.360935
H	-0.283243	1.488187	0.690491
H	-1.529006	1.098249	1.859202
H	1.924672	-0.471699	2.975933
H	0.906574	0.894642	2.615837
H	0.578325	-0.462507	-0.628533
H	-4.457092	-2.854808	0.813110
H	-3.946985	-4.097822	-0.323819
H	-3.253795	-4.052127	1.286888
H	-3.917273	-1.189637	-1.075957
H	-3.376275	-2.545602	-2.054062
H	-2.314958	-1.169222	-1.811538
H	-1.071695	1.546073	-1.875274
H	2.857205	-1.689203	0.656489
H	1.858768	2.449409	1.130370
H	4.309236	-1.125169	-1.230444
H	3.314880	3.019687	-0.756702
H	-5.068073	2.011334	-0.930526

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	1.733103
O2	C6	1.412239
O2	H35	0.964358
N3	C12	1.444541
N3	N4	1.336826
N3	C17	1.332223
N4	C22	1.308761
N5	C22	1.344584
N5	C17	1.312036
C6	C7	1.570270
C6	C8	1.549954
C6	C12	1.539245
C7	C9	1.541888
C7	C11	1.536959
C7	H24	1.095105
C8	C13	1.530776
C8	C10	1.519790
C8	H25	1.097187
C9	C10	1.518447
C9	H26	1.094391
C9	H27	1.089692
C10	H28	1.094471
C10	H29	1.090868
C11	C14	1.529763
C11	C15	1.526586
C11	H30	1.095897
C12	H31	1.090654
C12	H32	1.088859
C13	C16	1.506186
C13	H33	1.093784
C13	H34	1.092443
C14	H36	1.093403
C14	H37	1.091284
C14	H38	1.089618
C15	H39	1.092888
C15	H40	1.092134
C15	H41	1.086604
C16	C18	1.395995
C16	C19	1.392660
C17	H42	1.077670
C18	C20	1.385984
C18	H43	1.083238
C19	C21	1.387891
C19	H44	1.083490
C20	C23	1.386677
C20	H45	1.081422
C21	C23	1.384189
C21	H46	1.081356
C22	H47	1.078738

Solvation input


CPCM Dielectric	-0.03009579Eh
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	-1400.15641348	Eh
Nuclear Repulsion	2163.20379210	Eh
Electronic Energy	-3563.36020558	Eh
One Electron Energy	-6210.12286139	Eh
Two Electron Energy	2646.76265581	Eh
Potential Energy	-2795.42212754	Eh
Kinetic Energy	1395.26571406	Eh
Virial Ratio	2.00350521
Dispersion correction	-0.028522168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.00184	29.50692	1.50507
y	-21.84848	21.36061	-0.48786
z	18.41143	-16.15771	2.25373
μ [Debye]			6.99920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15641348	Eh
Final Single Point Energy	-1400.18493565
CPCM Dielectric	-0.03009579	Eh
Nuclear Repulsion	2163.2037921	Eh
Dispersion correction	-0.028522168	Eh

Report data

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