ipconazole_RSR_CONF236_octanol

Title:	ipconazole_RSR_CONF236_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208176
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_CONF236_octanol
Cl	5.462888	2.765094	-1.207725
O	-2.486466	0.345527	1.864067
N	-0.814549	-2.695517	0.619907
N	0.515321	-2.635664	0.513900
N	-0.288168	-4.301652	-0.744206
C	-1.869721	-0.407797	0.841584
C	-2.836434	-0.505296	-0.363965
C	-0.651453	0.336971	0.263797
C	-2.397698	0.608756	-1.347080
C	-1.299813	1.390252	-0.626253
C	-4.338940	-0.549807	-0.023552
C	-1.549819	-1.782092	1.462137
C	0.328347	0.872918	1.307331
C	-4.988224	0.806935	0.243387
C	-5.097977	-1.257463	-1.144435
C	1.607795	1.359271	0.687434
C	-1.277955	-3.696462	-0.133445
C	2.591553	0.448953	0.305391
C	1.839146	2.711891	0.459001
C	3.775953	0.869939	-0.277912
C	3.018152	3.153841	-0.125712
C	0.785992	-3.612246	-0.314238
C	3.979781	2.225420	-0.487444
H	-2.614302	-1.461690	-0.848503
H	-0.110031	-0.360027	-0.384846
H	-3.219909	1.250363	-1.663704
H	-1.993142	0.159744	-2.256421
H	-0.594416	1.860813	-1.312769
H	-1.730448	2.185343	-0.010514
H	-4.457978	-1.157444	0.881029
H	-2.482227	-2.272331	1.746597
H	-0.968187	-1.655070	2.377153
H	0.571129	0.086309	2.028173
H	-0.131257	1.689362	1.870326
H	-1.886171	0.412282	2.615141
H	-6.008450	0.665941	0.606851
H	-4.454865	1.395098	0.986528
H	-5.063870	1.406829	-0.665998
H	-4.963882	-0.746722	-2.101649
H	-6.170421	-1.286470	-0.940039
H	-4.763187	-2.288963	-1.273795
H	-2.324756	-3.950941	-0.196162
H	2.429563	-0.610213	0.469636
H	1.091855	3.442368	0.745325
H	4.531115	0.148662	-0.560679
H	3.181509	4.210393	-0.290928
H	1.796907	-3.839452	-0.615542

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	1.734837
O2	C6	1.411858
O2	H35	0.963806
N3	C12	1.443717
N3	C17	1.335730
N3	N4	1.335430
N4	C22	1.308735
N5	C22	1.346838
N5	C17	1.311092
C6	C7	1.548350
C6	C12	1.541464
C6	C8	1.540355
C7	C9	1.549231
C7	C11	1.541229
C7	H24	1.094901
C8	C13	1.528467
C8	C10	1.523798
C8	H25	1.095300
C9	C10	1.528293
C9	H27	1.091869
C9	H26	1.089927
C10	H29	1.093961
C10	H28	1.091016
C11	C14	1.527604
C11	C15	1.527512
C11	H30	1.096202
C12	H32	1.091643
C12	H31	1.091163
C13	C16	1.502597
C13	H33	1.094217
C13	H34	1.093060
C14	H36	1.092175
C14	H38	1.092051
C14	H37	1.087505
C15	H39	1.093205
C15	H41	1.092159
C15	H40	1.092133
C16	C18	1.393706
C16	C19	1.391145
C17	H42	1.079113
C18	C20	1.385740
C18	H43	1.083997
C19	C21	1.388259
C19	H44	1.083523
C20	C23	1.386643
C20	H45	1.081881
C21	C23	1.384755
C21	H46	1.081797
C22	H47	1.079053

Solvation input


CPCM Dielectric	-0.02579541Eh
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	-1400.16843732	Eh
Nuclear Repulsion	2114.96421631	Eh
Electronic Energy	-3515.13265363	Eh
One Electron Energy	-6114.00251549	Eh
Two Electron Energy	2598.86986186	Eh
Potential Energy	-2795.40825908	Eh
Kinetic Energy	1395.23982176	Eh
Virial Ratio	2.00353245
Dispersion correction	-0.027161792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.48980	43.95160	-1.53820
y	-4.66144	4.73740	0.07596
z	2.62912	-1.40446	1.22466
μ [Debye]			5.00135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16843732	Eh
Final Single Point Energy	-1400.19559911
CPCM Dielectric	-0.02579541	Eh
Nuclear Repulsion	2114.96421631	Eh
Dispersion correction	-0.027161792	Eh

Report data

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