ipconazole_RSR_CONF109_octanol

Title:	ipconazole_RSR_CONF109_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208209
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_CONF109_octanol
Cl	5.123675	3.584904	-0.780704
O	-2.012078	-1.021751	1.577523
N	-0.798671	-2.808858	-0.465272
N	-0.596431	-3.354010	0.737172
N	0.995420	-4.009124	-0.685759
C	-1.913330	-0.671613	0.215893
C	-3.134287	0.216761	-0.165061
C	-0.693258	0.258561	-0.021161
C	-2.650320	1.679470	-0.009711
C	-1.200575	1.613309	0.460287
C	-4.449646	-0.043275	0.588904
C	-1.907922	-1.908092	-0.696104
C	0.618931	-0.152270	0.657583
C	-5.554167	0.840002	0.007208
C	-4.930819	-1.491399	0.565935
C	1.748690	0.779738	0.314726
C	0.156586	-3.207179	-1.303616
C	2.092327	1.845370	1.142174
C	2.476098	0.604344	-0.860320
C	3.123280	2.714000	0.813818
C	3.511985	1.458377	-1.206307
C	0.492366	-4.064039	0.558872
C	3.826332	2.511666	-0.362365
H	-3.336605	0.036189	-1.228289
H	-0.526000	0.315349	-1.105111
H	-3.264614	2.237725	0.698856
H	-2.722480	2.206369	-0.962739
H	-0.600946	2.444900	0.088746
H	-1.152694	1.650553	1.552672
H	-4.301581	0.247057	1.634762
H	-1.848522	-1.594332	-1.737056
H	-2.829512	-2.477206	-0.580299
H	0.919028	-1.160294	0.369524
H	0.476174	-0.167451	1.740401
H	-1.457275	-1.797614	1.745241
H	-6.481278	0.724329	0.572294
H	-5.302641	1.901113	0.019771
H	-5.768788	0.566866	-1.029537
H	-5.071688	-1.853346	-0.456158
H	-5.898978	-1.571906	1.065326
H	-4.253162	-2.170788	1.079644
H	0.199848	-2.894695	-2.335375
H	1.552176	2.005680	2.067475
H	2.241790	-0.221097	-1.522528
H	3.373788	3.534208	1.473242
H	4.068182	1.297898	-2.120131
H	0.933606	-4.639880	1.357276

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	1.734920
O2	C6	1.409391
O2	H35	0.968452
N3	C12	1.447446
N3	N4	1.335651
N3	C17	1.331914
N4	C22	1.312026
N5	C22	1.343572
N5	C17	1.314726
C6	C7	1.557264
C6	C8	1.552416
C6	C12	1.536440
C7	C9	1.548507
C7	C11	1.538262
C7	H24	1.097266
C8	C13	1.533400
C8	C10	1.524633
C8	H25	1.098248
C9	C10	1.525463
C9	H27	1.091372
C9	H26	1.091363
C10	H29	1.094068
C10	H28	1.090478
C11	C14	1.529220
C11	C15	1.526145
C11	H30	1.095461
C12	H32	1.089325
C12	H31	1.088832
C13	C16	1.504176
C13	H34	1.092293
C13	H33	1.090481
C14	H38	1.093392
C14	H36	1.091896
C14	H37	1.090587
C15	H39	1.093400
C15	H40	1.092339
C15	H41	1.088433
C16	C19	1.393061
C16	C18	1.392239
C17	H42	1.078909
C18	C20	1.387516
C18	H43	1.083349
C19	C21	1.386413
C19	H44	1.083869
C20	C23	1.385145
C20	H45	1.081820
C21	C23	1.385810
C21	H46	1.081750
C22	H47	1.078765

Solvation input


CPCM Dielectric	-0.02494860Eh
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	-1400.17102468	Eh
Nuclear Repulsion	2111.41662201	Eh
Electronic Energy	-3511.58764668	Eh
One Electron Energy	-6106.90648340	Eh
Two Electron Energy	2595.31883671	Eh
Potential Energy	-2795.40199173	Eh
Kinetic Energy	1395.23096706	Eh
Virial Ratio	2.00354067
Dispersion correction	-0.026835664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.53334	44.08038	-1.45296
y	-6.35033	6.32027	-0.03006
z	3.14495	-4.19033	-1.04538
μ [Debye]			4.55033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17102468	Eh
Final Single Point Energy	-1400.19786034
CPCM Dielectric	-0.0249486	Eh
Nuclear Repulsion	2111.41662201	Eh
Dispersion correction	-0.026835664	Eh

Report data

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