ipconazole_RSR_CONF8_octanol

Title:	ipconazole_RSR_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208135
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_CONF8_octanol
Cl	5.185493	0.394755	0.757944
O	-1.386057	-0.256493	1.280006
N	-0.019770	-1.935027	-0.709474
N	0.764156	-1.876740	0.372289
N	1.985772	-2.328668	-1.440545
C	-1.859428	-0.383269	-0.036423
C	-3.416413	-0.331872	-0.073756
C	-1.389656	0.778862	-0.985786
C	-3.677592	0.214907	-1.478423
C	-2.674559	1.347457	-1.602843
C	-4.036705	0.507882	1.070178
C	-1.449644	-1.758179	-0.595653
C	-0.553632	1.877730	-0.324267
C	-5.382796	1.125536	0.698527
C	-4.227728	-0.350405	2.320047
C	0.874612	1.507740	-0.033498
C	0.724396	-2.202560	-1.782931
C	1.365806	1.426908	1.265948
C	1.756208	1.252063	-1.082179
C	2.689054	1.095137	1.519809
C	3.079491	0.915901	-0.851121
C	1.957852	-2.114183	-0.113173
C	3.535109	0.838138	0.455108
H	-3.827470	-1.345365	0.014856
H	-0.791986	0.351571	-1.798281
H	-4.709810	0.517420	-1.648729
H	-3.463924	-0.556515	-2.224498
H	-2.523216	1.688337	-2.628431
H	-3.017623	2.214685	-1.028812
H	-3.363227	1.333517	1.321848
H	-1.870140	-1.918001	-1.587297
H	-1.837168	-2.544465	0.055680
H	-1.045872	2.224087	0.586318
H	-0.549627	2.732553	-1.008244
H	-0.479666	-0.596844	1.324587
H	-6.098443	0.369623	0.364646
H	-5.819867	1.620865	1.568278
H	-5.304401	1.880198	-0.085190
H	-4.979208	-1.124818	2.141298
H	-4.577955	0.252288	3.161019
H	-3.310621	-0.847155	2.629478
H	0.310541	-2.301642	-2.774231
H	0.708316	1.628421	2.102889
H	1.410257	1.319485	-2.107217
H	3.049677	1.034775	2.538062
H	3.744539	0.716811	-1.680679
H	2.834732	-2.136076	0.514297

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	1.735530
O2	C6	1.404684
O2	H35	0.969211
N3	C12	1.445258
N3	N4	1.337217
N3	C17	1.333292
N4	C22	1.310329
N5	C22	1.344879
N5	C17	1.313088
C6	C8	1.572426
C6	C7	1.558280
C6	C12	1.539818
C7	C11	1.548720
C7	C9	1.529794
C7	H24	1.097264
C8	C10	1.534612
C8	C13	1.531031
C8	H25	1.095416
C9	C10	1.517967
C9	H27	1.094246
C9	H26	1.089033
C10	H29	1.095120
C10	H28	1.091300
C11	C15	1.528175
C11	C14	1.526952
C11	H30	1.094798
C12	H32	1.092088
C12	H31	1.088907
C13	C16	1.503769
C13	H34	1.094789
C13	H33	1.091526
C14	H36	1.093175
C14	H37	1.092176
C14	H38	1.090813
C15	H39	1.093796
C15	H40	1.092306
C15	H41	1.087931
C16	C19	1.393669
C16	C18	1.391533
C17	H42	1.078781
C18	C20	1.387625
C18	H43	1.083222
C19	C21	1.384728
C19	H44	1.083942
C20	C23	1.383996
C20	H45	1.081911
C21	C23	1.385593
C21	H46	1.081708
C22	H47	1.078479

Solvation input


CPCM Dielectric	-0.02337910Eh
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	-1400.16548142	Eh
Nuclear Repulsion	2221.16221973	Eh
Electronic Energy	-3621.32770115	Eh
One Electron Energy	-6326.89335662	Eh
Two Electron Energy	2705.56565547	Eh
Potential Energy	-2795.40088803	Eh
Kinetic Energy	1395.23540661	Eh
Virial Ratio	2.00353351
Dispersion correction	-0.030702767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.76958	47.60007	-2.16951
y	5.57631	-5.46068	0.11563
z	-1.40734	0.07590	-1.33144
μ [Debye]			6.47679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16548142	Eh
Final Single Point Energy	-1400.19618418
CPCM Dielectric	-0.0233791	Eh
Nuclear Repulsion	2221.16221973	Eh
Dispersion correction	-0.030702767	Eh

Report data

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