ipconazole_RSR_CONF47_octanol

Title:	ipconazole_RSR_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208149
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_CONF47_octanol
Cl	5.071169	3.322314	-0.489288
O	-2.061868	-1.479294	1.362025
N	-0.659675	-2.806998	-0.889395
N	-0.300129	-3.427601	0.239131
N	1.325617	-3.593831	-1.282865
C	-1.985394	-0.940123	0.066073
C	-3.262309	-0.097845	-0.257382
C	-0.774188	0.044687	-0.115636
C	-2.691563	1.056196	-1.086178
C	-1.403744	1.414537	-0.364800
C	-4.062713	0.333583	0.995127
C	-1.906991	-2.076902	-0.966548
C	0.258135	0.020788	1.014024
C	-4.888224	1.598096	0.767911
C	-5.004647	-0.786426	1.435872
C	1.467661	0.843927	0.666633
C	0.321003	-2.911143	-1.786123
C	1.615231	2.150482	1.122787
C	2.465533	0.322203	-0.154721
C	2.716198	2.919925	0.773403
C	3.573325	1.073108	-0.515619
C	0.896237	-3.885782	-0.042827
C	3.688120	2.372611	-0.047192
H	-3.948313	-0.690704	-0.875467
H	-0.249572	-0.229351	-1.039066
H	-3.379158	1.890732	-1.211490
H	-2.455387	0.703510	-2.095612
H	-0.755260	2.076164	-0.940770
H	-1.623675	1.920640	0.581168
H	-3.372634	0.544381	1.816882
H	-1.982732	-1.680922	-1.978337
H	-2.730557	-2.777968	-0.820027
H	0.582050	-1.003392	1.215149
H	-0.190255	0.393634	1.937080
H	-1.428516	-2.208632	1.436186
H	-5.548224	1.503213	-0.098053
H	-5.521148	1.792163	1.636350
H	-4.272081	2.485954	0.623200
H	-5.492303	-0.539692	2.381443
H	-4.491864	-1.736642	1.569159
H	-5.794102	-0.936934	0.694255
H	0.259762	-2.485099	-2.775138
H	0.862132	2.584533	1.769044
H	2.389468	-0.696071	-0.519237
H	2.811102	3.932432	1.142170
H	4.338012	0.644958	-1.149718
H	1.474639	-4.447242	0.673949

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	1.734995
O2	C6	1.405719
O2	H35	0.968797
N3	C12	1.447339
N3	N4	1.337158
N3	C17	1.332928
N4	C22	1.311763
N5	C22	1.344357
N5	C17	1.314755
C6	C8	1.571588
C6	C7	1.563511
C6	C12	1.537764
C7	C11	1.547758
C7	C9	1.531164
C7	H24	1.097321
C8	C13	1.530488
C8	C10	1.528042
C8	H25	1.096833
C9	C10	1.518971
C9	H27	1.095045
C9	H26	1.088550
C10	H29	1.095155
C10	H28	1.090882
C11	C15	1.528370
C11	C14	1.527118
C11	H30	1.093584
C12	H32	1.091432
C12	H31	1.089153
C13	C16	1.503726
C13	H33	1.092848
C13	H34	1.091833
C14	H36	1.092930
C14	H37	1.091990
C14	H38	1.090351
C15	H41	1.093566
C15	H39	1.092150
C15	H40	1.087944
C16	C19	1.393760
C16	C18	1.391740
C17	H42	1.078617
C18	C20	1.387891
C18	H43	1.083147
C19	C21	1.386113
C19	H44	1.084223
C20	C23	1.384760
C20	H45	1.081742
C21	C23	1.386113
C21	H46	1.081730
C22	H47	1.078682

Solvation input


CPCM Dielectric	-0.02379912Eh
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	-1400.16829408	Eh
Nuclear Repulsion	2128.18953682	Eh
Electronic Energy	-3528.35783090	Eh
One Electron Energy	-6140.45017168	Eh
Two Electron Energy	2612.09234078	Eh
Potential Energy	-2795.38942723	Eh
Kinetic Energy	1395.22113316	Eh
Virial Ratio	2.00354579
Dispersion correction	-0.027393159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.05461	43.46627	-1.58835
y	-3.49385	3.52385	0.02999
z	4.42890	-5.39265	-0.96376
μ [Debye]			4.72294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16829408	Eh
Final Single Point Energy	-1400.19568724
CPCM Dielectric	-0.02379912	Eh
Nuclear Repulsion	2128.18953682	Eh
Dispersion correction	-0.027393159	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License