ipconazole_RRR_CONF26_octanol

Title:	ipconazole_RRR_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436690
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_CONF26_octanol
Cl	3.972328	3.352834	1.084445
O	-2.569491	-0.785409	-1.298134
N	-0.928131	1.172149	0.207562
N	-1.310532	1.657533	-0.975729
N	-0.233728	3.229153	0.186759
C	-1.499132	-1.173506	-0.462125
C	-1.828659	-2.563007	0.114026
C	-0.270923	-1.476675	-1.357497
C	-1.725640	-3.472882	-1.114851
C	-0.691135	-2.799244	-2.038482
C	-3.078386	-2.731571	0.994419
C	-1.311218	-0.153318	0.660344
C	1.075664	-1.642722	-0.637539
C	-4.421825	-2.617071	0.280203
C	-3.001067	-4.064482	1.737989
C	1.772253	-0.382574	-0.200139
C	-0.291931	2.122372	0.891472
C	2.017264	0.653178	-1.100458
C	2.236517	-0.237072	1.103216
C	2.690050	1.800057	-0.715265
C	2.918987	0.902403	1.507983
C	-0.868736	2.891218	-0.947942
C	3.136820	1.915914	0.591897
H	-0.984452	-2.808683	0.769597
H	-0.161344	-0.687342	-2.106395
H	-2.688321	-3.558294	-1.620067
H	-1.429112	-4.485098	-0.837759
H	0.176604	-3.439317	-2.206790
H	-1.121193	-2.604060	-3.020883
H	-3.048589	-1.947191	1.759285
H	-0.557012	-0.486708	1.372831
H	-2.249849	-0.058252	1.210731
H	1.744514	-2.162638	-1.330378
H	0.974379	-2.314872	0.218629
H	-2.351358	0.092380	-1.647674
H	-4.549138	-3.391948	-0.478484
H	-5.235474	-2.740327	0.998284
H	-4.554786	-1.653175	-0.204854
H	-2.078079	-4.151749	2.315665
H	-3.042837	-4.914272	1.052723
H	-3.833001	-4.171503	2.436872
H	0.107731	1.965747	1.880778
H	1.680359	0.571978	-2.126684
H	2.068602	-1.027900	1.825187
H	2.861219	2.595157	-1.428378
H	3.269614	0.993834	2.527384
H	-1.010270	3.566739	-1.777169

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	1.733614
O2	C6	1.412515
O2	H35	0.969677
N3	C17	1.332444
N3	C12	1.452112
N3	N4	1.334918
N4	C22	1.310700
N5	C22	1.343496
N5	C17	1.313382
C6	C12	1.528408
C6	C7	1.539887
C6	C8	1.549871
C7	C11	1.537961
C7	C9	1.532522
C7	H24	1.096729
C8	C13	1.535971
C8	H25	1.093573
C8	C10	1.545803
C9	H27	1.090546
C9	H26	1.090547
C9	C10	1.541779
C10	H28	1.091326
C10	H29	1.090027
C11	C14	1.525793
C11	C15	1.528243
C11	H30	1.095974
C12	H32	1.092242
C12	H31	1.089777
C13	C16	1.504835
C13	H34	1.093192
C13	H33	1.094394
C14	H38	1.087223
C14	H36	1.091902
C14	H37	1.092180
C15	H40	1.092464
C15	H39	1.092352
C15	H41	1.091790
C16	C19	1.391203
C16	C18	1.394054
C17	H42	1.078419
C18	H43	1.083161
C18	C20	1.384322
C19	H44	1.083903
C19	C21	1.388526
C20	C23	1.386254
C20	H45	1.081671
C21	C23	1.383427
C21	H46	1.081886
C22	H47	1.078878

Solvation input


CPCM Dielectric	-0.02392120Eh
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	-1400.16422234	Eh
Nuclear Repulsion	2215.08876910	Eh
Electronic Energy	-3615.25299144	Eh
One Electron Energy	-6314.44564527	Eh
Two Electron Energy	2699.19265383	Eh
Potential Energy	-2795.42067035	Eh
Kinetic Energy	1395.25644800	Eh
Virial Ratio	2.00351747
Dispersion correction	-0.030447623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.85957	29.96454	0.10497
y	-38.86511	37.16108	-1.70403
z	-1.92003	2.60772	0.68768
μ [Debye]			4.67832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16422234	Eh
Final Single Point Energy	-1400.19466997
CPCM Dielectric	-0.0239212	Eh
Nuclear Repulsion	2215.0887691	Eh
Dispersion correction	-0.030447623	Eh

Report data

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