ipconazole_RSR_CONF59_octanol

Title:	ipconazole_RSR_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436529
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_CONF59_octanol
Cl	5.517249	0.991469	-0.207876
O	-1.129710	0.264014	1.251562
N	-0.201916	-2.118752	-0.076766
N	-0.927720	-3.134030	-0.551075
N	0.154849	-3.755006	1.306380
C	-1.320112	0.100886	-0.135087
C	-2.742175	-0.438956	-0.528293
C	-1.231974	1.502358	-0.785007
C	-3.432391	0.722292	-1.272021
C	-2.681159	1.972890	-0.847383
C	-3.580702	-1.033005	0.620966
C	-0.212235	-0.808908	-0.691595
C	-0.309782	2.520493	-0.108515
C	-4.222592	-0.007604	1.553849
C	-4.655767	-1.952657	0.047731
C	1.148472	2.156955	-0.116063
C	0.433963	-2.501840	1.033085
C	1.788535	1.686895	1.027592
C	1.894642	2.259715	-1.288343
C	3.128316	1.326591	1.009231
C	3.233927	1.903631	-1.328435
C	-0.684882	-4.091200	0.308947
C	3.840880	1.436073	-0.173498
H	-2.595782	-1.261010	-1.232359
H	-0.887613	1.362935	-1.817945
H	-4.504591	0.779985	-1.078274
H	-3.324370	0.586082	-2.351000
H	-2.814359	2.808501	-1.537122
H	-3.009083	2.312812	0.139700
H	-2.932872	-1.683016	1.224775
H	0.767107	-0.364102	-0.518333
H	-0.325718	-0.946862	-1.766249
H	-0.644240	2.699863	0.913989
H	-0.437029	3.468127	-0.640101
H	-1.457595	-0.507170	1.725660
H	-3.504828	0.689804	1.982559
H	-4.988236	0.578124	1.041368
H	-4.718605	-0.514462	2.384079
H	-5.341160	-1.412728	-0.609967
H	-5.254851	-2.400111	0.843155
H	-4.213311	-2.766943	-0.529094
H	1.091554	-1.851275	1.588181
H	1.234715	1.593156	1.952484
H	1.427331	2.629318	-2.193778
H	3.606660	0.965598	1.910013
H	3.795174	1.995062	-2.248646
H	-1.122015	-5.072296	0.206009

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	1.734666
O2	C6	1.409134
O2	H35	0.962810
N3	N4	1.335122
N3	C12	1.447001
N3	C17	1.335241
N4	C22	1.309497
N5	C22	1.346494
N5	C17	1.312638
C6	C8	1.547349
C6	C7	1.571084
C6	C12	1.537796
C7	H24	1.092205
C7	C11	1.541693
C7	C9	1.542085
C8	C10	1.524936
C8	H25	1.097718
C8	C13	1.531234
C9	H27	1.092894
C9	H26	1.091091
C9	C10	1.519428
C10	H28	1.091663
C10	H29	1.094264
C11	C14	1.527659
C11	H30	1.098537
C11	C15	1.526474
C12	H32	1.089399
C12	H31	1.089487
C13	C16	1.502904
C13	H33	1.090665
C13	H34	1.093977
C14	H36	1.088740
C14	H37	1.091753
C14	H38	1.091886
C15	H41	1.091584
C15	H39	1.092636
C15	H40	1.091703
C16	C18	1.392330
C16	C19	1.393402
C17	H42	1.078792
C18	H43	1.082095
C18	C20	1.387505
C19	C21	1.386394
C19	H44	1.083881
C20	H45	1.081914
C20	C23	1.385129
C21	C23	1.385959
C21	H46	1.081733
C22	H47	1.078995

Solvation input


CPCM Dielectric	-0.02209954Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.16695704	Eh
Nuclear Repulsion	2166.54759623	Eh
Electronic Energy	-3566.71455327	Eh
One Electron Energy	-6216.94774950	Eh
Two Electron Energy	2650.23319623	Eh
Potential Energy	-2795.41147290	Eh
Kinetic Energy	1395.24451586	Eh
Virial Ratio	2.00352801
Dispersion correction	-0.028763319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.60891	44.33861	-1.27031
y	2.20864	-0.89528	1.31336
z	-0.36397	-0.27345	-0.63741
μ [Debye]			4.91881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16695704	Eh
Final Single Point Energy	-1400.19572036
CPCM Dielectric	-0.02209954	Eh
Nuclear Repulsion	2166.54759623	Eh
Dispersion correction	-0.028763319	Eh

Report data

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