ipconazole_RSS_CONF21_octanol

Title:	ipconazole_RSS_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436454
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_RSS_CONF21_octanol
Cl	5.294611	-3.303822	0.339160
O	-1.926260	1.374748	-1.581773
N	-0.919354	2.606280	0.879562
N	0.161793	2.348440	1.619918
N	0.403624	4.297536	0.548538
C	-1.922339	0.686098	-0.348913
C	-3.124033	-0.302106	-0.365194
C	-0.660466	-0.221419	-0.137401
C	-2.587194	-1.550592	0.332923
C	-1.173824	-1.657368	-0.215229
C	-4.482582	0.211456	0.129196
C	-2.043270	1.695345	0.805318
C	0.513044	0.076004	-1.071498
C	-5.492960	-0.930156	0.222901
C	-5.046034	1.302952	-0.778978
C	1.713938	-0.763314	-0.736147
C	-0.760364	3.772452	0.246271
C	2.083883	-1.847114	-1.525518
C	2.475602	-0.484980	0.397238
C	3.180437	-2.635056	-1.203321
C	3.574521	-1.257981	0.735623
C	0.926719	3.387156	1.391164
C	3.918498	-2.331582	-0.071998
H	-3.253374	-0.573442	-1.421902
H	-0.309620	-0.064039	0.886816
H	-3.187603	-2.436845	0.126974
H	-2.569441	-1.416772	1.420576
H	-0.543436	-2.356356	0.335772
H	-1.207880	-2.001740	-1.254392
H	-4.370530	0.619004	1.140541
H	-2.111856	1.185870	1.765722
H	-2.935685	2.308328	0.692676
H	0.802360	1.130251	-1.001101
H	0.223092	-0.104132	-2.109153
H	-1.102575	1.860692	-1.696465
H	-6.476734	-0.550064	0.505691
H	-5.210888	-1.674050	0.968455
H	-5.604854	-1.444166	-0.735427
H	-6.009397	1.656935	-0.406803
H	-5.207144	0.919114	-1.789580
H	-4.396054	2.173307	-0.867967
H	-1.511727	4.200753	-0.399276
H	1.513133	-2.086675	-2.414661
H	2.208862	0.352609	1.031645
H	3.452785	-3.471887	-1.832491
H	4.156540	-1.022130	1.616569
H	1.894312	3.494154	1.856563

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	1.734355
O2	H35	0.963199
O2	C6	1.412161
N3	N4	1.335473
N3	C17	1.336523
N3	C12	1.448621
N4	C22	1.310103
N5	C17	1.312230
N5	C22	1.346268
C6	C12	1.538003
C6	C7	1.555918
C6	C8	1.568645
C7	C11	1.534217
C7	H24	1.098628
C7	C9	1.527835
C8	C13	1.529092
C8	H25	1.094021
C8	C10	1.526939
C9	H26	1.090115
C9	H27	1.095998
C9	C10	1.519699
C10	H29	1.095268
C10	H28	1.090677
C11	H30	1.096116
C11	C15	1.527620
C11	C14	1.527391
C12	H31	1.089332
C12	H32	1.088504
C13	H33	1.095489
C13	H34	1.092359
C13	C16	1.503017
C14	H37	1.090318
C14	H36	1.091903
C14	H38	1.093215
C15	H41	1.089913
C15	H39	1.091736
C15	H40	1.092980
C16	C18	1.390895
C16	C19	1.393615
C17	H42	1.079221
C18	C20	1.388198
C18	H43	1.083384
C19	C21	1.385517
C19	H44	1.084056
C20	C23	1.384457
C20	H45	1.081811
C21	C23	1.386792
C21	H46	1.081868
C22	H47	1.079019

Solvation input


CPCM Dielectric	-0.02530329Eh
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	-1400.17034563	Eh
Nuclear Repulsion	2114.04702497	Eh
Electronic Energy	-3514.21737060	Eh
One Electron Energy	-6111.90652901	Eh
Two Electron Energy	2597.68915841	Eh
Potential Energy	-2795.40220103	Eh
Kinetic Energy	1395.23185540	Eh
Virial Ratio	2.00353955
Dispersion correction	-0.027186930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.49512	44.63606	-1.85906
y	5.10208	-5.29509	-0.19301
z	-3.78698	3.69353	-0.09345
μ [Debye]			4.75668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17034563	Eh
Final Single Point Energy	-1400.19753256
CPCM Dielectric	-0.02530329	Eh
Nuclear Repulsion	2114.04702497	Eh
Dispersion correction	-0.027186930	Eh

Report data

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