ipconazole_RSR_CONF308_water

Title:	ipconazole_RSR_CONF308_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208067
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_CONF308_water
Cl	5.055521	4.256892	-0.463291
O	-1.668421	-1.204111	1.361613
N	-1.035369	-3.060317	-0.524153
N	0.018967	-3.311973	0.256771
N	-1.123083	-5.199114	-0.139238
C	-1.565652	-0.655725	0.068171
C	-2.850853	0.158638	-0.201073
C	-0.472196	0.432472	0.006108
C	-2.575107	1.557970	0.399799
C	-1.087268	1.597538	0.769349
C	-4.179101	-0.429395	0.294328
C	-1.325862	-1.739374	-1.026550
C	0.907190	-0.001082	0.502001
C	-5.333200	0.452092	-0.180773
C	-4.442201	-1.868574	-0.136170
C	1.947147	1.058483	0.272941
C	-1.704776	-4.189513	-0.744102
C	2.264952	1.987834	1.259542
C	2.605105	1.149940	-0.951335
C	3.213329	2.976931	1.041755
C	3.558157	2.128788	-1.189061
C	-0.079962	-4.602121	0.461540
C	3.855548	3.035766	-0.184305
H	-2.921477	0.260781	-1.291328
H	-0.380937	0.719256	-1.049717
H	-3.198926	1.739948	1.277065
H	-2.822768	2.337216	-0.321311
H	-0.617527	2.550021	0.523481
H	-0.953606	1.447840	1.843615
H	-4.169687	-0.403857	1.389227
H	-0.504394	-1.437270	-1.677777
H	-2.197714	-1.844483	-1.667841
H	1.215158	-0.919053	-0.004405
H	0.860386	-0.231509	1.570007
H	-0.846438	-1.660945	1.579097
H	-5.393105	0.461290	-1.272201
H	-6.287527	0.080044	0.196339
H	-5.235694	1.486202	0.151969
H	-3.717965	-2.567621	0.280185
H	-4.438089	-1.973851	-1.224046
H	-5.426102	-2.191145	0.210180
H	-2.588916	-4.237697	-1.359747
H	1.771618	1.940800	2.222644
H	2.379684	0.438188	-1.736601
H	3.449073	3.686679	1.823044
H	4.064382	2.176249	-2.143649
H	0.636676	-5.133178	1.068097

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	1.734623
O2	C6	1.408645
O2	H35	0.965222
N3	C12	1.442803
N3	N4	1.335963
N3	C17	1.331002
N4	C22	1.310038
N5	C22	1.343665
N5	C17	1.312830
C6	C12	1.558913
C6	C7	1.545128
C6	C8	1.543914
C7	C9	1.547648
C7	C11	1.534747
C7	H24	1.097304
C8	C13	1.528589
C8	C10	1.522573
C8	H25	1.097880
C9	C10	1.533557
C9	H26	1.091724
C9	H27	1.090211
C10	H29	1.092851
C10	H28	1.090106
C11	C14	1.527968
C11	C15	1.525053
C11	H30	1.095237
C12	H31	1.090951
C12	H32	1.087395
C13	C16	1.502217
C13	H34	1.093583
C13	H33	1.092686
C14	H36	1.093109
C14	H37	1.091500
C14	H38	1.090692
C15	H40	1.092966
C15	H41	1.091820
C15	H39	1.089282
C16	C19	1.392884
C16	C18	1.392148
C17	H42	1.078445
C18	C20	1.387502
C18	H43	1.083123
C19	C21	1.386710
C19	H44	1.083535
C20	C23	1.385327
C20	H45	1.081541
C21	C23	1.385852
C21	H46	1.081552
C22	H47	1.078658

Solvation input


CPCM Dielectric	-0.02952662Eh
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	-1400.15613123	Eh
Nuclear Repulsion	2089.57611827	Eh
Electronic Energy	-3489.73224950	Eh
One Electron Energy	-6063.18247937	Eh
Two Electron Energy	2573.45022987	Eh
Potential Energy	-2795.42506800	Eh
Kinetic Energy	1395.26893677	Eh
Virial Ratio	2.00350269
Dispersion correction	-0.026405694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.69189	40.65046	-1.04143
y	-9.05378	9.52940	0.47563
z	0.64622	-1.73504	-1.08883
μ [Debye]			4.01600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15613123	Eh
Final Single Point Energy	-1400.18253692
CPCM Dielectric	-0.02952662	Eh
Nuclear Repulsion	2089.57611827	Eh
Dispersion correction	-0.026405694	Eh

Report data

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