ipconazole_RSR_CONF96_octanol

Title:	ipconazole_RSR_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208126
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_CONF96_octanol
Cl	5.529102	2.237867	0.846757
O	-0.410956	-0.222041	0.746164
N	-0.783036	-2.762900	-0.748179
N	-0.379583	-3.083962	0.484808
N	-1.506766	-4.783521	-0.425515
C	-1.070789	-0.302864	-0.490321
C	-2.632050	-0.434840	-0.379030
C	-0.820571	1.002344	-1.299781
C	-3.184459	0.890417	-0.908763
C	-2.168510	1.278201	-1.970975
C	-3.198965	-0.901781	0.971660
C	-0.484786	-1.463891	-1.311094
C	-0.362223	2.194131	-0.442142
C	-3.244706	0.179109	2.048656
C	-4.595032	-1.489748	0.775486
C	1.103486	2.188675	-0.099546
C	-1.454964	-3.784748	-1.277288
C	1.560169	2.026159	1.204724
C	2.052779	2.375063	-1.102737
C	2.914269	2.043102	1.505344
C	3.411681	2.390349	-0.826034
C	-0.837516	-4.303031	0.636557
C	3.832208	2.220789	0.482975
H	-2.930342	-1.195805	-1.111889
H	-0.051229	0.833284	-2.060694
H	-3.212624	1.654219	-0.127578
H	-4.198818	0.796570	-1.300365
H	-2.289179	0.639470	-2.851323
H	-2.260922	2.310363	-2.313799
H	-2.566714	-1.714444	1.344878
H	0.600237	-1.360209	-1.378397
H	-0.882156	-1.455164	-2.325551
H	-0.958733	2.278864	0.467578
H	-0.565992	3.100207	-1.020543
H	-0.366118	-1.106015	1.137657
H	-4.001560	0.935550	1.830460
H	-3.507584	-0.260255	3.013286
H	-2.289687	0.688420	2.170406
H	-4.584986	-2.327485	0.074725
H	-5.295448	-0.744817	0.389837
H	-5.003577	-1.859691	1.718226
H	-1.877005	-3.759175	-2.269872
H	0.850062	1.881456	2.008206
H	1.732748	2.521035	-2.128257
H	3.246057	1.913629	2.526999
H	4.128813	2.538220	-1.622512
H	-0.678790	-4.862495	1.545252

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	1.735534
O2	C6	1.403854
O2	H35	0.967826
N3	C12	1.446807
N3	N4	1.336455
N3	C17	1.332523
N4	C22	1.311053
N5	C22	1.344159
N5	C17	1.313677
C6	C7	1.570777
C6	C8	1.556086
C6	C12	1.537872
C7	C11	1.537462
C7	C9	1.530385
C7	H24	1.097783
C8	C13	1.538175
C8	C10	1.530862
C8	H25	1.095197
C9	C10	1.520139
C9	H26	1.092903
C9	H27	1.091368
C10	H28	1.094327
C10	H29	1.091525
C11	C15	1.527479
C11	C14	1.526544
C11	H30	1.095196
C12	H31	1.092041
C12	H32	1.089542
C13	C16	1.505226
C13	H34	1.094095
C13	H33	1.091144
C14	H37	1.092088
C14	H36	1.092081
C14	H38	1.089166
C15	H40	1.092808
C15	H39	1.092232
C15	H41	1.092028
C16	C19	1.393661
C16	C18	1.391435
C17	H42	1.078886
C18	C20	1.387172
C18	H43	1.082023
C19	C21	1.386872
C19	H44	1.084167
C20	C23	1.385432
C20	H45	1.081954
C21	C23	1.385315
C21	H46	1.081906
C22	H47	1.078851

Solvation input


CPCM Dielectric	-0.02397912Eh
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	-1400.16673700	Eh
Nuclear Repulsion	2137.43410231	Eh
Electronic Energy	-3537.60083930	Eh
One Electron Energy	-6159.32168515	Eh
Two Electron Energy	2621.72084585	Eh
Potential Energy	-2795.40671375	Eh
Kinetic Energy	1395.23997675	Eh
Virial Ratio	2.00353112
Dispersion correction	-0.027471794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.40856	40.91660	-1.49196
y	-1.81716	2.23108	0.41391
z	-3.28360	1.66487	-1.61873
μ [Debye]			5.69360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.166737	Eh
Final Single Point Energy	-1400.19420879
CPCM Dielectric	-0.02397912	Eh
Nuclear Repulsion	2137.43410231	Eh
Dispersion correction	-0.027471794	Eh

Report data

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