ipconazole_RSR_CONF308_octanol

Title:	ipconazole_RSR_CONF308_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208159
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_CONF308_octanol
Cl	5.023557	4.267302	-0.470447
O	-1.695121	-1.206096	1.351872
N	-1.026247	-3.059115	-0.519992
N	0.017267	-3.259984	0.287995
N	-1.031239	-5.191975	-0.115296
C	-1.577323	-0.661383	0.061827
C	-2.854902	0.166407	-0.209044
C	-0.472866	0.417516	0.003140
C	-2.568929	1.557450	0.405935
C	-1.079005	1.586028	0.769211
C	-4.187514	-0.416286	0.282449
C	-1.348325	-1.749316	-1.033200
C	0.906081	-0.022525	0.497151
C	-5.338485	0.481779	-0.168896
C	-4.465999	-1.846735	-0.167020
C	1.947528	1.037289	0.272909
C	-1.642125	-4.218533	-0.750567
C	2.275090	1.956370	1.265817
C	2.594793	1.142560	-0.956061
C	3.215150	2.953074	1.046897
C	3.539202	2.129137	-1.195023
C	-0.026096	-4.551604	0.506445
C	3.840954	3.030508	-0.186474
H	-2.922201	0.278642	-1.299006
H	-0.379949	0.708108	-1.051747
H	-3.186656	1.731218	1.289364
H	-2.817601	2.347944	-0.303028
H	-0.604309	2.536047	0.522354
H	-0.943336	1.434948	1.843137
H	-4.169018	-0.410026	1.377444
H	-0.544535	-1.440930	-1.704165
H	-2.233509	-1.873902	-1.652862
H	1.212632	-0.939809	-0.011031
H	0.857925	-0.259033	1.563750
H	-0.889435	-1.691893	1.569106
H	-5.413121	0.508220	-1.259487
H	-6.292379	0.113532	0.214165
H	-5.230279	1.510675	0.177232
H	-3.738088	-2.555422	0.226117
H	-4.483233	-1.936577	-1.256460
H	-5.444886	-2.171155	0.192739
H	-2.511600	-4.307560	-1.383179
H	1.794520	1.897300	2.234946
H	2.366587	0.436334	-1.745931
H	3.456207	3.655924	1.833168
H	4.035234	2.187694	-2.154641
H	0.694470	-5.046227	1.139199

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	1.734604
O2	C6	1.405277
O2	H35	0.965567
N3	C12	1.443153
N3	N4	1.334958
N3	C17	1.332937
N4	C22	1.310680
N5	C22	1.344228
N5	C17	1.313141
C6	C12	1.560488
C6	C7	1.546226
C6	C8	1.545087
C7	C9	1.547572
C7	C11	1.535237
C7	H24	1.097790
C8	C13	1.529437
C8	C10	1.523053
C8	H25	1.098118
C9	C10	1.533838
C9	H26	1.091892
C9	H27	1.090572
C10	H29	1.092954
C10	H28	1.090326
C11	C14	1.528060
C11	C15	1.525044
C11	H30	1.095169
C12	H31	1.091501
C12	H32	1.087683
C13	C16	1.502698
C13	H34	1.093567
C13	H33	1.092535
C14	H36	1.093462
C14	H37	1.091904
C14	H38	1.090935
C15	H40	1.093274
C15	H41	1.092197
C15	H39	1.089334
C16	C19	1.392983
C16	C18	1.392075
C17	H42	1.078940
C18	C20	1.387464
C18	H43	1.083350
C19	C21	1.386487
C19	H44	1.083849
C20	C23	1.385219
C20	H45	1.081817
C21	C23	1.385891
C21	H46	1.081824
C22	H47	1.079002

Solvation input


CPCM Dielectric	-0.02489805Eh
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	-1400.16773944	Eh
Nuclear Repulsion	2090.64920598	Eh
Electronic Energy	-3490.81694542	Eh
One Electron Energy	-6065.37428961	Eh
Two Electron Energy	2574.55734419	Eh
Potential Energy	-2795.41167551	Eh
Kinetic Energy	1395.24393606	Eh
Virial Ratio	2.00352899
Dispersion correction	-0.026401189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.70959	40.67132	-1.03827
y	-9.10619	9.46426	0.35807
z	0.61997	-1.63717	-1.01719
μ [Debye]			3.80499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16773944	Eh
Final Single Point Energy	-1400.19414063
CPCM Dielectric	-0.02489805	Eh
Nuclear Repulsion	2090.64920598	Eh
Dispersion correction	-0.026401189	Eh

Report data

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