ipconazole_RRR_CONF1_octanol

Title:	ipconazole_RRR_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436701
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_CONF1_octanol
Cl	6.815623	-0.157543	0.069942
O	-1.607114	-0.037261	-1.679128
N	-3.357502	1.499056	0.163993
N	-3.999786	1.349464	-0.998372
N	-5.457654	1.764844	0.641374
C	-1.411061	0.025448	-0.286322
C	-2.062499	-1.140061	0.545471
C	0.102302	-0.114474	-0.022756
C	-0.900893	-1.803318	1.305350
C	0.183445	-0.734355	1.364591
C	-2.976176	-2.102896	-0.229344
C	-1.915464	1.381011	0.237057
C	0.941999	1.144615	-0.245020
C	-2.249855	-3.076067	-1.154636
C	-3.861270	-2.878505	0.744156
C	2.414037	0.850512	-0.171502
C	-4.238792	1.744713	1.131793
C	3.143093	1.099306	0.987294
C	3.080080	0.283493	-1.255685
C	4.493921	0.793523	1.072408
C	4.429123	-0.029169	-1.192070
C	-5.255813	1.517830	-0.663605
C	5.126435	0.228640	-0.022234
H	-2.701950	-0.675873	1.304583
H	0.449296	-0.874563	-0.734657
H	-0.514711	-2.666443	0.758384
H	-1.201709	-2.160390	2.291128
H	-0.039030	0.007812	2.139243
H	1.170588	-1.141640	1.587212
H	-3.646055	-1.497239	-0.849082
H	-1.483754	2.201804	-0.337688
H	-1.640510	1.524620	1.281666
H	0.694435	1.906509	0.498386
H	0.705407	1.568084	-1.225194
H	-2.509578	0.248629	-1.883466
H	-2.971527	-3.606829	-1.779298
H	-1.548705	-2.575822	-1.820655
H	-1.699215	-3.837465	-0.598610
H	-4.461116	-2.207765	1.362961
H	-3.271903	-3.508178	1.414933
H	-4.552180	-3.534011	0.210104
H	-3.950144	1.899873	2.159587
H	2.654641	1.543305	1.846319
H	2.541989	0.082399	-2.174613
H	5.040795	0.997855	1.982996
H	4.926802	-0.465708	-2.047486
H	-6.050631	1.454961	-1.390336

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	1.735220
O2	H35	0.968467
O2	C6	1.407934
N3	C12	1.448705
N3	C17	1.331787
N3	N4	1.336413
N4	C22	1.310733
N5	C17	1.313979
N5	C22	1.343401
C6	C8	1.542502
C6	C12	1.538148
C6	C7	1.573106
C7	H24	1.095728
C7	C11	1.536943
C7	C9	1.538393
C8	H25	1.097699
C8	C10	1.521699
C8	C13	1.529640
C9	H26	1.092380
C9	H27	1.090756
C9	C10	1.523805
C10	H28	1.095624
C10	H29	1.090822
C11	C15	1.527306
C11	C14	1.526686
C11	H30	1.095278
C12	H31	1.091058
C12	H32	1.089693
C13	C16	1.502930
C13	H34	1.093637
C13	H33	1.092897
C14	H37	1.088778
C14	H38	1.091832
C14	H36	1.092118
C15	H40	1.092604
C15	H39	1.092075
C15	H41	1.091905
C16	C19	1.393046
C16	C18	1.391485
C17	H42	1.078774
C18	C20	1.387618
C18	H43	1.083349
C19	H44	1.083702
C19	C21	1.386262
C20	C23	1.384705
C20	H45	1.081662
C21	H46	1.081659
C21	C23	1.386083
C22	H47	1.078808

Solvation input


CPCM Dielectric	-0.02548156Eh
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	-1400.17230137	Eh
Nuclear Repulsion	2086.76475789	Eh
Electronic Energy	-3486.93705926	Eh
One Electron Energy	-6057.43472299	Eh
Two Electron Energy	2570.49766373	Eh
Potential Energy	-2795.41300821	Eh
Kinetic Energy	1395.24070684	Eh
Virial Ratio	2.00353458
Dispersion correction	-0.026517674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.85641	31.63205	-0.22436
y	-14.72047	15.11230	0.39183
z	3.45788	-2.32800	1.12987
μ [Debye]			3.09273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17230137	Eh
Final Single Point Energy	-1400.19881905
CPCM Dielectric	-0.02548156	Eh
Nuclear Repulsion	2086.76475789	Eh
Dispersion correction	-0.026517674	Eh

Report data

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