ipconazole_RRS_CONF3_water

Title:	ipconazole_RRS_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436616
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_RRS_CONF3_water
Cl	5.236974	3.591050	-0.054048
O	-1.678457	-1.229275	1.806951
N	-1.198036	-2.677585	-0.724110
N	-0.730462	-3.396964	0.300988
N	0.263200	-4.026864	-1.602146
C	-1.816255	-0.605431	0.549149
C	-2.923713	0.473994	0.608427
C	-0.586446	0.269791	0.211696
C	-2.586807	1.413250	-0.564964
C	-1.089748	1.218701	-0.871664
C	-4.391345	0.029900	0.621952
C	-2.185798	-1.635358	-0.530462
C	0.741971	-0.418225	-0.105562
C	-4.733769	-0.918285	1.767458
C	-5.300045	1.255787	0.697290
C	1.877817	0.566676	-0.101353
C	-0.595550	-3.062478	-1.845423
C	2.464231	0.967490	1.097127
C	2.351475	1.127925	-1.283529
C	3.494231	1.895082	1.122851
C	3.380033	2.059610	-1.280222
C	0.145304	-4.184421	-0.273831
C	3.944043	2.434748	-0.072195
H	-2.742253	1.014781	1.546810
H	-0.426995	0.858796	1.123911
H	-2.816620	2.448352	-0.314798
H	-3.196077	1.167308	-1.438517
H	-0.946450	0.779576	-1.863098
H	-0.539762	2.159705	-0.871678
H	-4.613464	-0.477691	-0.324689
H	-2.332202	-1.159379	-1.499186
H	-3.127272	-2.119071	-0.268865
H	0.703838	-0.901255	-1.083651
H	0.946059	-1.196132	0.634708
H	-1.177037	-2.050475	1.689663
H	-4.499068	-0.467403	2.734274
H	-5.801829	-1.144159	1.763304
H	-4.202732	-1.866920	1.711644
H	-5.105579	1.832196	1.605434
H	-6.349833	0.958032	0.716771
H	-5.170166	1.924713	-0.153785
H	-0.810325	-2.622956	-2.806652
H	2.118335	0.544360	2.032788
H	1.916958	0.833239	-2.230990
H	3.940719	2.187911	2.063357
H	3.734842	2.481907	-2.210482
H	0.713385	-4.905268	0.292442

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	1.734657
O2	C6	1.410757
O2	H35	0.969303
N3	C12	1.448934
N3	C17	1.329840
N3	N4	1.336771
N4	C22	1.310523
N5	C22	1.342812
N5	C17	1.314030
C6	C12	1.537163
C6	C7	1.547623
C6	C8	1.546712
C7	H24	1.098153
C7	C11	1.533410
C7	C9	1.540310
C8	C13	1.529284
C8	H25	1.097492
C8	C10	1.525586
C9	H26	1.089419
C9	C10	1.540487
C9	H27	1.093066
C10	H28	1.093758
C10	H29	1.089942
C11	C15	1.527812
C11	C14	1.525940
C11	H30	1.096866
C12	H31	1.089227
C12	H32	1.090314
C13	C16	1.503394
C13	H34	1.093065
C13	H33	1.091527
C14	H36	1.092297
C14	H38	1.088588
C14	H37	1.091691
C15	H39	1.093064
C15	H40	1.091372
C15	H41	1.090256
C16	C19	1.391723
C16	C18	1.393157
C17	H42	1.078550
C18	C20	1.386358
C18	H43	1.083580
C19	C21	1.387797
C19	H44	1.083202
C20	C23	1.386256
C20	H45	1.081504
C21	C23	1.384978
C21	H46	1.081484
C22	H47	1.078425

Solvation input


CPCM Dielectric	-0.03048527Eh
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	-1400.15986797	Eh
Nuclear Repulsion	2112.05064560	Eh
Electronic Energy	-3512.21051357	Eh
One Electron Energy	-6107.96458195	Eh
Two Electron Energy	2595.75406838	Eh
Potential Energy	-2795.42108023	Eh
Kinetic Energy	1395.26121227	Eh
Virial Ratio	2.00351092
Dispersion correction	-0.026892647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.48709	42.79292	-1.69417
y	-4.70299	4.93851	0.23551
z	2.85885	-4.06569	-1.20684
μ [Debye]			5.32089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15986797	Eh
Final Single Point Energy	-1400.18676061
CPCM Dielectric	-0.03048527	Eh
Nuclear Repulsion	2112.0506456	Eh
Dispersion correction	-0.026892647	Eh

Report data

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