ipconazole_RSR_CONF2_water

Title:	ipconazole_RSR_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436497
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_CONF2_water
Cl	5.113889	0.336141	0.993111
O	-1.318613	0.153770	1.136303
N	-0.153029	-1.939127	-0.548248
N	0.632431	-1.802060	0.527852
N	1.835897	-2.503376	-1.224401
C	-1.830972	-0.141942	-0.141427
C	-3.377552	0.093746	-0.134066
C	-1.268411	0.800484	-1.263309
C	-3.574634	1.392854	-0.915321
C	-2.515357	1.302958	-1.997851
C	-4.076857	0.060806	1.230219
C	-1.562912	-1.610042	-0.504206
C	-0.423534	1.970150	-0.739236
C	-5.549658	0.438565	1.076292
C	-3.981924	-1.299115	1.915988
C	0.958818	1.582224	-0.287776
C	0.581214	-2.345235	-1.580885
C	1.369203	1.711315	1.036186
C	1.877332	1.084040	-1.209430
C	2.644195	1.339670	1.438964
C	3.155999	0.709867	-0.829735
C	1.811714	-2.139853	0.067854
C	3.526324	0.835892	0.498820
H	-3.826302	-0.706296	-0.740538
H	-0.641989	0.233706	-1.958996
H	-3.402689	2.261742	-0.271006
H	-4.582156	1.488061	-1.320825
H	-2.827706	0.573417	-2.750375
H	-2.339936	2.244000	-2.522277
H	-3.611789	0.808698	1.879517
H	-1.968404	-1.828300	-1.491339
H	-2.051989	-2.279013	0.204648
H	-0.942935	2.502867	0.059007
H	-0.319678	2.682966	-1.562296
H	-0.434926	-0.234532	1.219747
H	-6.066025	0.370999	2.035744
H	-5.683338	1.456870	0.710643
H	-6.061807	-0.232933	0.382095
H	-4.411309	-2.086533	1.290956
H	-4.539261	-1.294376	2.855084
H	-2.957225	-1.580024	2.153564
H	0.163940	-2.528725	-2.558341
H	0.684992	2.107560	1.775962
H	1.596389	0.978988	-2.250735
H	2.938187	1.440765	2.475050
H	3.848366	0.318316	-1.562353
H	2.683911	-2.139356	0.702019

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	1.736213
O2	C6	1.408031
O2	H35	0.968836
N3	N4	1.339301
N3	C17	1.330555
N3	C12	1.448450
N4	C22	1.310119
N5	C17	1.313895
N5	C22	1.342631
C6	C8	1.569478
C6	C7	1.564453
C6	C12	1.535833
C7	C9	1.528686
C7	H24	1.099660
C7	C11	1.533423
C8	C13	1.535118
C8	H25	1.094359
C8	C10	1.531962
C9	H26	1.095296
C9	H27	1.090229
C9	C10	1.517241
C10	H28	1.093656
C10	H29	1.091492
C11	C15	1.526000
C11	C14	1.528247
C11	H30	1.094175
C12	H31	1.089262
C12	H32	1.090501
C13	H33	1.091218
C13	C16	1.505058
C13	H34	1.093764
C14	H37	1.090190
C14	H36	1.091672
C14	H38	1.093213
C15	H41	1.088743
C15	H40	1.092039
C15	H39	1.093190
C16	C19	1.393306
C16	C18	1.392105
C17	H42	1.078520
C18	C20	1.387788
C18	H43	1.082785
C19	C21	1.385339
C19	H44	1.083642
C20	H45	1.081723
C20	C23	1.384130
C21	C23	1.384948
C21	H46	1.081394
C22	H47	1.078375

Solvation input


CPCM Dielectric	-0.02780408Eh
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	-1400.15852209	Eh
Nuclear Repulsion	2220.34294964	Eh
Electronic Energy	-3620.50147172	Eh
One Electron Energy	-6325.33668800	Eh
Two Electron Energy	2704.83521628	Eh
Potential Energy	-2795.42521922	Eh
Kinetic Energy	1395.26669713	Eh
Virial Ratio	2.00350601
Dispersion correction	-0.030588160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.89219	46.59685	-2.29534
y	3.72988	-3.62715	0.10273
z	-2.91059	1.38048	-1.53011
μ [Debye]			7.01664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15852209	Eh
Final Single Point Energy	-1400.18911025
CPCM Dielectric	-0.02780408	Eh
Nuclear Repulsion	2220.34294964	Eh
Dispersion correction	-0.030588160	Eh

Report data

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