ipconazole_RRR_CONF54_octanol

Title:	ipconazole_RRR_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208415
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_CONF54_octanol
Cl	6.185162	0.802326	-0.253358
O	-2.300487	-0.831109	-1.357020
N	-2.758961	1.570678	0.258886
N	-2.928578	1.833606	-1.039699
N	-2.698746	3.734580	0.103209
C	-1.901889	-0.799981	-0.008383
C	-2.157667	-2.185394	0.691436
C	-0.375088	-0.586908	0.139518
C	-0.813877	-2.604692	1.307545
C	-0.024061	-1.309030	1.432320
C	-2.855412	-3.258080	-0.157484
C	-2.770345	0.211597	0.767181
C	0.168594	0.838484	0.028597
C	-1.994735	-3.861296	-1.265696
C	-3.377667	-4.373513	0.745778
C	1.669891	0.854731	-0.040307
C	-2.628500	2.714805	0.927968
C	2.327568	0.577543	-1.236527
C	2.442521	1.115254	1.087437
C	3.711590	0.558848	-1.312605
C	3.828999	1.100451	1.033632
C	-2.877284	3.142009	-1.089305
C	4.452959	0.820601	-0.170787
H	-2.838019	-1.988627	1.528912
H	0.064336	-1.169515	-0.680851
H	-0.272296	-3.284077	0.644587
H	-0.939788	-3.123982	2.258446
H	-0.351466	-0.728136	2.301632
H	1.047312	-1.476316	1.547714
H	-3.724637	-2.786814	-0.626914
H	-2.462021	0.263899	1.810675
H	-3.804446	-0.142056	0.756107
H	-0.148445	1.434241	0.887007
H	-0.230912	1.321746	-0.866428
H	-2.464724	0.076151	-1.659435
H	-2.607384	-4.489023	-1.916618
H	-1.523968	-3.107077	-1.894438
H	-1.204914	-4.501726	-0.867149
H	-4.052773	-3.992175	1.515154
H	-2.564210	-4.898805	1.252392
H	-3.930558	-5.118635	0.169495
H	-2.482013	2.757376	1.996045
H	1.752457	0.376676	-2.133029
H	1.959047	1.338305	2.031207
H	4.203035	0.346176	-2.252632
H	4.410566	1.307733	1.922020
H	-2.975887	3.682163	-2.017880

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	1.734266
O2	C6	1.406652
O2	H35	0.970335
N3	C12	1.451067
N3	N4	1.335749
N3	C17	1.331810
N4	C22	1.310347
N5	C22	1.343542
N5	C17	1.313432
C6	C7	1.573066
C6	C8	1.548676
C6	C12	1.542402
C7	C9	1.536611
C7	C11	1.535633
C7	H24	1.096796
C8	C13	1.529587
C8	C10	1.521847
C8	H25	1.097966
C9	C10	1.522537
C9	H26	1.092880
C9	H27	1.090747
C10	H28	1.095598
C10	H29	1.090477
C11	C15	1.527358
C11	C14	1.527340
C11	H30	1.094536
C12	H32	1.092958
C12	H31	1.089348
C13	C16	1.502965
C13	H34	1.092802
C13	H33	1.091929
C14	H36	1.092282
C14	H38	1.092157
C14	H37	1.088937
C15	H40	1.092841
C15	H39	1.092303
C15	H41	1.092244
C16	C18	1.392952
C16	C19	1.391631
C17	H42	1.078916
C18	C20	1.386237
C18	H43	1.083889
C19	C21	1.387601
C19	H44	1.083605
C20	C23	1.386323
C20	H45	1.081849
C21	C23	1.385015
C21	H46	1.081859
C22	H47	1.078768

Solvation input


CPCM Dielectric	-0.02577732Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.16857961	Eh
Nuclear Repulsion	2105.91315839	Eh
Electronic Energy	-3506.08173800	Eh
One Electron Energy	-6095.84831615	Eh
Two Electron Energy	2589.76657815	Eh
Potential Energy	-2795.41193784	Eh
Kinetic Energy	1395.24335823	Eh
Virial Ratio	2.00353001
Dispersion correction	-0.026507025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.06713	31.05627	-1.01086
y	-27.38003	26.86368	-0.51635
z	5.65918	-4.10790	1.55127
μ [Debye]			4.88588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16857961	Eh
Final Single Point Energy	-1400.19508663
CPCM Dielectric	-0.02577732	Eh
Nuclear Repulsion	2105.91315839	Eh
Dispersion correction	-0.026507025	Eh

Report data

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