ipconazole_RSR_CONF24_octanol

Title:	ipconazole_RSR_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436545
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_RSR_CONF24_octanol
Cl	5.029570	4.622313	-0.198066
O	-0.667540	-1.716826	1.349825
N	-1.520428	-3.437672	-0.911793
N	-1.840344	-4.058608	0.227568
N	-3.116407	-4.809033	-1.444102
C	-0.784769	-1.254449	0.027306
C	-2.165546	-0.590899	-0.323642
C	0.285307	-0.163017	-0.245890
C	-1.834539	0.847977	-0.738556
C	-0.404607	0.756655	-1.253592
C	-3.289011	-0.745728	0.713317
C	-0.493673	-2.418042	-0.938509
C	0.729177	0.581440	1.023664
C	-3.143157	0.130321	1.954558
C	-4.643059	-0.485794	0.056349
C	1.796873	1.598493	0.733674
C	-2.291807	-3.892630	-1.898318
C	1.514958	2.960961	0.696375
C	3.106112	1.195212	0.475292
C	2.498792	3.897870	0.410908
C	4.103310	2.113469	0.187465
C	-2.802249	-4.870408	-0.138852
C	3.788609	3.463498	0.156884
H	-2.531114	-1.087494	-1.230448
H	1.180814	-0.618836	-0.683544
H	-1.881147	1.532017	0.111740
H	-2.527486	1.234480	-1.487543
H	-0.393604	0.301591	-2.248776
H	0.085429	1.726496	-1.352912
H	-3.295815	-1.789590	1.044899
H	0.461204	-2.881734	-0.682728
H	-0.425042	-2.062419	-1.965867
H	1.116582	-0.138664	1.745395
H	-0.121116	1.071311	1.504178
H	-1.165678	-2.543097	1.436294
H	-2.169827	0.022659	2.431167
H	-3.291076	1.188124	1.727013
H	-3.899160	-0.139655	2.695112
H	-4.814356	-1.153070	-0.791173
H	-4.724142	0.540418	-0.309957
H	-5.460375	-0.642318	0.763472
H	-2.216168	-3.536370	-2.913748
H	0.508426	3.307373	0.898797
H	3.361922	0.142293	0.504199
H	2.256798	4.952069	0.390533
H	5.113565	1.778134	-0.005617
H	-3.289805	-5.529449	0.562498

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	1.734597
O2	C6	1.405913
O2	H35	0.968681
N3	C17	1.332383
N3	N4	1.336432
N3	C12	1.447268
N4	C22	1.310933
N5	C17	1.313801
N5	C22	1.343927
C6	C8	1.552715
C6	C12	1.539962
C6	C7	1.571626
C7	C11	1.536694
C7	C9	1.533650
C7	H24	1.096606
C8	C13	1.537207
C8	C10	1.528804
C8	H25	1.096013
C9	H26	1.092285
C9	H27	1.091119
C9	C10	1.522599
C10	H28	1.094347
C10	H29	1.091142
C11	C14	1.526242
C11	C15	1.527291
C11	H30	1.095281
C12	H31	1.091890
C12	H32	1.089331
C13	H34	1.092642
C13	H33	1.090655
C13	C16	1.502819
C14	H37	1.092064
C14	H36	1.089091
C14	H38	1.092176
C15	H40	1.092642
C15	H41	1.092029
C15	H39	1.092197
C16	C19	1.394096
C16	C18	1.391828
C17	H42	1.078768
C18	H43	1.083551
C18	C20	1.388243
C19	C21	1.385801
C19	H44	1.083934
C20	H45	1.081809
C20	C23	1.384498
C21	H46	1.081825
C21	C23	1.386561
C22	H47	1.078859

Solvation input


CPCM Dielectric	-0.02473926Eh
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	-1400.17007819	Eh
Nuclear Repulsion	2094.53620508	Eh
Electronic Energy	-3494.70628326	Eh
One Electron Energy	-6073.09000617	Eh
Two Electron Energy	2578.38372290	Eh
Potential Energy	-2795.40326313	Eh
Kinetic Energy	1395.23318494	Eh
Virial Ratio	2.00353840
Dispersion correction	-0.027036852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.18941	32.89889	-0.29051
y	-10.17898	10.09534	-0.08364
z	2.42981	-3.42160	-0.99179
μ [Debye]			2.63543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17007819	Eh
Final Single Point Energy	-1400.19711504
CPCM Dielectric	-0.02473926	Eh
Nuclear Repulsion	2094.53620508	Eh
Dispersion correction	-0.027036852	Eh

Report data

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