ipconazole_RSR_CONF183_octanol

Title:	ipconazole_RSR_CONF183_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208182
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_CONF183_octanol
Cl	5.269187	3.092247	-1.308361
O	-2.202841	0.192586	2.017309
N	-0.830955	-2.867189	0.501704
N	-1.466450	-3.516266	-0.475357
N	0.715052	-4.011605	-0.507584
C	-1.788053	-0.555968	0.893228
C	-2.806851	-0.517905	-0.282524
C	-0.548816	0.152869	0.325674
C	-2.302781	0.591281	-1.236337
C	-1.152778	1.279896	-0.505005
C	-4.288558	-0.410691	0.128932
C	-1.512292	-1.980703	1.416491
C	0.487435	0.586090	1.363051
C	-4.766793	0.999879	0.477309
C	-5.173964	-0.983573	-0.974835
C	1.692110	1.212054	0.719152
C	0.468209	-3.175891	0.471783
C	2.655649	0.426522	0.090690
C	1.862175	2.593159	0.703416
C	3.755613	0.992424	-0.534457
C	2.955529	3.180803	0.083269
C	-0.502671	-4.185267	-1.055808
C	3.895715	2.371643	-0.532695
H	-2.711603	-1.474422	-0.801325
H	-0.065713	-0.538660	-0.376378
H	-3.082573	1.292415	-1.534031
H	-1.929510	0.141015	-2.158617
H	-0.432974	1.734612	-1.186830
H	-1.523008	2.074643	0.149382
H	-4.443937	-1.049589	1.010043
H	-2.449493	-2.460910	1.706561
H	-0.897071	-1.917142	2.314827
H	0.805448	-0.275535	1.958686
H	0.040938	1.294735	2.062197
H	-3.055380	-0.132900	2.325558
H	-4.840605	1.628135	-0.412453
H	-5.765720	0.961555	0.916285
H	-4.118743	1.514958	1.184626
H	-6.231957	-0.906532	-0.715262
H	-4.956237	-2.037387	-1.158731
H	-5.029864	-0.447690	-1.916581
H	1.182491	-2.785283	1.180613
H	2.556070	-0.652826	0.087748
H	1.130031	3.229804	1.185538
H	4.494082	0.363360	-1.013085
H	3.069248	4.256626	0.084754
H	-0.685516	-4.830349	-1.901203

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	1.734172
O2	C6	1.412778
O2	H35	0.963214
N3	C12	1.444615
N3	C17	1.335672
N3	N4	1.334093
N4	C22	1.308952
N5	C22	1.346684
N5	C17	1.310919
C6	C7	1.556210
C6	C12	1.542634
C6	C8	1.536319
C7	C9	1.547301
C7	C11	1.541508
C7	H24	1.092315
C8	C13	1.528937
C8	C10	1.524791
C8	H25	1.097487
C9	C10	1.526939
C9	H27	1.092095
C9	H26	1.090085
C10	H29	1.094036
C10	H28	1.090766
C11	C14	1.529635
C11	C15	1.526578
C11	H30	1.099404
C12	H31	1.092284
C12	H32	1.090662
C13	C16	1.502557
C13	H33	1.094674
C13	H34	1.091028
C14	H37	1.091798
C14	H36	1.091710
C14	H38	1.088840
C15	H41	1.093079
C15	H39	1.092091
C15	H40	1.091672
C16	C18	1.392994
C16	C19	1.391625
C17	H42	1.079450
C18	C20	1.385992
C18	H43	1.083936
C19	C21	1.387563
C19	H44	1.083417
C20	C23	1.386318
C20	H45	1.081731
C21	C23	1.384955
C21	H46	1.081818
C22	H47	1.079007

Solvation input


CPCM Dielectric	-0.02611940Eh
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	-1400.16740461	Eh
Nuclear Repulsion	2112.05400843	Eh
Electronic Energy	-3512.22141303	Eh
One Electron Energy	-6108.13552565	Eh
Two Electron Energy	2595.91411262	Eh
Potential Energy	-2795.40559681	Eh
Kinetic Energy	1395.23819221	Eh
Virial Ratio	2.00353288
Dispersion correction	-0.027127402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.97907	42.28218	-1.69689
y	-4.97061	5.03861	0.06800
z	4.53990	-3.24914	1.29076
μ [Debye]			5.42191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16740461	Eh
Final Single Point Energy	-1400.19453201
CPCM Dielectric	-0.0261194	Eh
Nuclear Repulsion	2112.05400843	Eh
Dispersion correction	-0.027127402	Eh

Report data

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