ipconazole_RSS_CONF6_octanol

Title:	ipconazole_RSS_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436448
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_CONF6_octanol
Cl	5.288425	0.126394	-0.597593
O	-1.205884	-0.020333	-1.462434
N	-0.277588	1.613019	0.789945
N	0.589172	1.772868	-0.215274
N	1.585122	2.203584	1.735537
C	-1.796740	-0.096966	-0.187760
C	-3.282063	-0.464389	-0.395357
C	-1.251766	-1.253731	0.723015
C	-3.683736	-1.121255	0.917970
C	-2.496207	-2.034574	1.191788
C	-4.220759	0.608368	-0.973290
C	-1.655747	1.253273	0.533005
C	-0.237893	-2.186823	0.055392
C	-4.907381	1.484547	0.072630
C	-5.284856	-0.052708	-1.847251
C	1.138621	-1.609086	-0.127055
C	0.332122	1.871290	1.947112
C	1.674005	-1.364918	-1.388079
C	1.927397	-1.318823	0.984382
C	2.948755	-0.839683	-1.543872
C	3.201343	-0.791706	0.851769
C	1.693765	2.121903	0.397643
C	3.701474	-0.553593	-0.418222
H	-3.238774	-1.274142	-1.137185
H	-0.770694	-0.820198	1.605312
H	-4.626610	-1.666618	0.850093
H	-3.800421	-0.382967	1.717038
H	-2.415792	-2.343095	2.235097
H	-2.604894	-2.947998	0.599264
H	-3.627553	1.257451	-1.627885
H	-2.158554	1.231797	1.498600
H	-2.099959	2.054336	-0.059937
H	-0.629990	-2.538643	-0.901267
H	-0.153150	-3.074761	0.690043
H	-0.367502	0.462505	-1.401688
H	-4.216213	1.974742	0.758178
H	-5.610213	0.907878	0.677868
H	-5.480747	2.274959	-0.415878
H	-5.888643	-0.760918	-1.273793
H	-4.837400	-0.599947	-2.679039
H	-5.967521	0.686434	-2.271427
H	-0.170042	1.813565	2.900279
H	1.091140	-1.588770	-2.272985
H	1.546572	-1.509087	1.981252
H	3.343993	-0.655162	-2.533967
H	3.793065	-0.568554	1.729256
H	2.604563	2.327271	-0.142171

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	1.735791
O2	H35	0.969385
O2	C6	1.407046
N3	C17	1.333224
N3	N4	1.336896
N3	C12	1.447328
N4	C22	1.310579
N5	C22	1.344781
N5	C17	1.313466
C6	C12	1.537051
C6	C8	1.569909
C6	C7	1.544112
C7	H24	1.099037
C7	C9	1.522380
C7	C11	1.538169
C8	C10	1.542108
C8	C13	1.531117
C8	H25	1.094454
C9	C10	1.522942
C9	H27	1.094164
C9	H26	1.091348
C10	H28	1.090938
C10	H29	1.094185
C11	C15	1.527459
C11	H30	1.096219
C11	C14	1.527445
C12	H32	1.091149
C12	H31	1.088875
C13	H34	1.094713
C13	C16	1.503947
C13	H33	1.092114
C14	H36	1.089945
C14	H37	1.092169
C14	H38	1.091852
C15	H41	1.091919
C15	H40	1.091585
C15	H39	1.093149
C16	C18	1.391559
C16	C19	1.393453
C17	H42	1.078901
C18	C20	1.387491
C18	H43	1.083005
C19	H44	1.083964
C19	C21	1.385055
C20	H45	1.081919
C20	C23	1.384024
C21	H46	1.081626
C21	C23	1.385535
C22	H47	1.078484

Solvation input


CPCM Dielectric	-0.02486340Eh
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	-1400.16902442	Eh
Nuclear Repulsion	2211.75865996	Eh
Electronic Energy	-3611.92768437	Eh
One Electron Energy	-6307.98483373	Eh
Two Electron Energy	2696.05714936	Eh
Potential Energy	-2795.40810601	Eh
Kinetic Energy	1395.23908159	Eh
Virial Ratio	2.00353340
Dispersion correction	-0.030434083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.62965	48.31750	-2.31215
y	-5.54997	5.06046	-0.48951
z	1.42304	-0.29386	1.12918
μ [Debye]			6.65773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16902442	Eh
Final Single Point Energy	-1400.1994585
CPCM Dielectric	-0.0248634	Eh
Nuclear Repulsion	2211.75865996	Eh
Dispersion correction	-0.030434083	Eh

Report data

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