ipconazole_RSR_CONF47_water

Title:	ipconazole_RSR_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208057
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_RSR_CONF47_water
Cl	5.057627	3.312765	-0.490791
O	-2.064289	-1.489018	1.357769
N	-0.669687	-2.817172	-0.888075
N	-0.313409	-3.449504	0.237348
N	1.351311	-3.532754	-1.256824
C	-1.990117	-0.945405	0.060073
C	-3.263446	-0.099519	-0.260469
C	-0.777080	0.034639	-0.121123
C	-2.689340	1.052885	-1.089157
C	-1.401938	1.406866	-0.365323
C	-4.055623	0.336742	0.994393
C	-1.915171	-2.084145	-0.969613
C	0.254134	0.003941	1.008180
C	-4.877247	1.603362	0.768382
C	-4.999730	-0.780139	1.438039
C	1.459746	0.831112	0.663869
C	0.336300	-2.864822	-1.758490
C	1.604869	2.136751	1.123110
C	2.454393	0.311577	-0.162110
C	2.704860	2.907619	0.773295
C	3.561229	1.063639	-0.523548
C	0.902802	-3.857156	-0.032476
C	3.675508	2.361660	-0.050164
H	-3.953940	-0.688688	-0.876776
H	-0.254355	-0.237654	-1.046374
H	-3.375380	1.888670	-1.214454
H	-2.452741	0.699074	-2.097692
H	-0.750443	2.068958	-0.936783
H	-1.621599	1.909248	0.582943
H	-3.360348	0.548051	1.811957
H	-1.987304	-1.692077	-1.982879
H	-2.742566	-2.780172	-0.824199
H	0.582267	-1.020811	1.201140
H	-0.195922	0.371303	1.932472
H	-1.401438	-2.190909	1.435062
H	-5.537472	1.509428	-0.097356
H	-5.508806	1.798484	1.637471
H	-4.258018	2.488681	0.621991
H	-5.484731	-0.533235	2.384590
H	-4.489615	-1.732459	1.566358
H	-5.789586	-0.926851	0.696415
H	0.284361	-2.420469	-2.739879
H	0.850649	2.567334	1.770259
H	2.371703	-0.705427	-0.529068
H	2.800376	3.919546	1.143018
H	4.324637	0.639066	-1.161251
H	1.482733	-4.416845	0.684280

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	1.734649
O2	C6	1.408911
O2	H35	0.968502
N3	C12	1.447483
N3	N4	1.339162
N3	C17	1.331128
N4	C22	1.310784
N5	C22	1.343661
N5	C17	1.314553
C6	C8	1.569961
C6	C7	1.561934
C6	C12	1.537075
C7	C11	1.546786
C7	C9	1.531129
C7	H24	1.097149
C8	C13	1.529598
C8	C10	1.527445
C8	H25	1.097030
C9	C10	1.518763
C9	H27	1.094671
C9	H26	1.088525
C10	H29	1.095375
C10	H28	1.090586
C11	C15	1.528261
C11	C14	1.526589
C11	H30	1.093833
C12	H32	1.090954
C12	H31	1.088866
C13	C16	1.502086
C13	H33	1.093170
C13	H34	1.091706
C14	H36	1.092805
C14	H37	1.091904
C14	H38	1.090259
C15	H41	1.093345
C15	H39	1.091855
C15	H40	1.087932
C16	C19	1.393370
C16	C18	1.391638
C17	H42	1.078551
C18	C20	1.388016
C18	H43	1.083075
C19	C21	1.386117
C19	H44	1.084340
C20	C23	1.385032
C20	H45	1.081580
C21	C23	1.386366
C21	H46	1.081536
C22	H47	1.078569

Solvation input


CPCM Dielectric	-0.02768290Eh
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	-1400.15681544	Eh
Nuclear Repulsion	2131.88834158	Eh
Electronic Energy	-3532.04515702	Eh
One Electron Energy	-6147.81146104	Eh
Two Electron Energy	2615.76630402	Eh
Potential Energy	-2795.40840477	Eh
Kinetic Energy	1395.25158933	Eh
Virial Ratio	2.00351566
Dispersion correction	-0.027527831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.93237	43.30722	-1.62515
y	-3.43104	3.52600	0.09496
z	4.41161	-5.46016	-1.04855
μ [Debye]			4.92190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15681544	Eh
Final Single Point Energy	-1400.18434327
CPCM Dielectric	-0.0276829	Eh
Nuclear Repulsion	2131.88834158	Eh
Dispersion correction	-0.027527831	Eh

Report data

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