ipconazole_RSR_CONF8_water

Title:	ipconazole_RSR_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436470
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_CONF8_water
Cl	5.126562	0.375513	0.914952
O	-1.349365	-0.283989	1.259519
N	-0.027514	-1.959665	-0.754684
N	0.787281	-1.914093	0.306912
N	1.968465	-2.264911	-1.561392
C	-1.849935	-0.403243	-0.050589
C	-3.405181	-0.342245	-0.058781
C	-1.389445	0.753259	-1.009014
C	-3.689012	0.182566	-1.467349
C	-2.678473	1.303657	-1.636022
C	-3.996089	0.522217	1.081902
C	-1.454977	-1.780335	-0.615857
C	-0.570922	1.869690	-0.353884
C	-5.340747	1.150134	0.723572
C	-4.178590	-0.316901	2.346055
C	0.850355	1.509317	-0.019357
C	0.693315	-2.156717	-1.856997
C	1.308743	1.467326	1.294472
C	1.756169	1.219059	-1.037984
C	2.621915	1.131208	1.592335
C	3.071420	0.882993	-0.762667
C	1.969369	-2.091552	-0.228384
C	3.491714	0.836286	0.556826
H	-3.820805	-1.351230	0.054086
H	-0.781596	0.326791	-1.814397
H	-4.720513	0.496172	-1.618578
H	-3.502835	-0.604790	-2.202960
H	-2.533002	1.605782	-2.673642
H	-3.012856	2.191664	-1.090259
H	-3.309155	1.343920	1.308807
H	-1.889419	-1.937658	-1.601640
H	-1.837879	-2.565291	0.038553
H	-1.085149	2.237626	0.536100
H	-0.552346	2.706135	-1.058862
H	-0.425753	-0.576154	1.266776
H	-6.065779	0.397708	0.403110
H	-5.761629	1.653075	1.596480
H	-5.264204	1.898579	-0.065784
H	-4.939137	-1.085721	2.184460
H	-4.512600	0.299952	3.182904
H	-3.263141	-0.819574	2.649638
H	0.253535	-2.233224	-2.839067
H	0.632396	1.700075	2.107872
H	1.434576	1.251383	-2.072621
H	2.955904	1.097542	2.620784
H	3.754685	0.651484	-1.568590
H	2.863509	-2.114178	0.374086

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	1.735884
O2	H35	0.968748
O2	C6	1.407542
N3	N4	1.339012
N3	C17	1.331735
N3	C12	1.445366
N4	C22	1.309720
N5	C17	1.313429
N5	C22	1.344234
C6	C7	1.556463
C6	C12	1.540098
C6	C8	1.571027
C7	C9	1.529722
C7	H24	1.097057
C7	C11	1.548426
C8	C10	1.535471
C8	H25	1.095444
C8	C13	1.531533
C9	H27	1.093487
C9	C10	1.518712
C9	H26	1.088675
C10	H28	1.090457
C10	H29	1.094635
C11	C14	1.526691
C11	H30	1.094788
C11	C15	1.528237
C12	H31	1.088696
C12	H32	1.091340
C13	C16	1.503930
C13	H34	1.094065
C13	H33	1.091732
C14	H38	1.090464
C14	H37	1.091815
C14	H36	1.092937
C15	H40	1.091965
C15	H39	1.093448
C15	H41	1.087607
C16	C18	1.392131
C16	C19	1.393682
C17	H42	1.078759
C18	C20	1.387847
C18	H43	1.083161
C19	H44	1.083947
C19	C21	1.385144
C20	C23	1.384127
C20	H45	1.081845
C21	C23	1.385601
C21	H46	1.081647
C22	H47	1.078410

Solvation input


CPCM Dielectric	-0.02768483Eh
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	-1400.15527568	Eh
Nuclear Repulsion	2224.32633168	Eh
Electronic Energy	-3624.48160736	Eh
One Electron Energy	-6333.22809864	Eh
Two Electron Energy	2708.74649128	Eh
Potential Energy	-2795.40782235	Eh
Kinetic Energy	1395.25254667	Eh
Virial Ratio	2.00351386
Dispersion correction	-0.030800292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.40018	47.11770	-2.28248
y	5.72910	-5.56135	0.16776
z	-1.87474	0.40298	-1.47176
μ [Debye]			6.91627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15527568	Eh
Final Single Point Energy	-1400.18607597
CPCM Dielectric	-0.02768483	Eh
Nuclear Repulsion	2224.32633168	Eh
Dispersion correction	-0.030800292	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License