ipconazole_RSS_CONF23_octanol

Title:	ipconazole_RSS_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436453
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_CONF23_octanol
Cl	5.274769	-3.135139	0.589813
O	-1.888576	1.469288	-1.685816
N	-0.904717	2.529995	0.882566
N	-0.470552	3.336018	-0.091603
N	0.932124	3.400877	1.644659
C	-1.933947	0.742309	-0.478575
C	-3.124942	-0.237034	-0.593099
C	-0.690799	-0.185653	-0.232186
C	-2.685488	-1.460273	0.202132
C	-1.235581	-1.619230	-0.236364
C	-4.542577	0.307696	-0.345512
C	-2.087027	1.711790	0.703836
C	0.476084	0.040759	-1.195217
C	-5.005864	0.244039	1.108265
C	-5.544574	-0.440807	-1.222575
C	1.687229	-0.746438	-0.780485
C	-0.055499	2.574516	1.908569
C	1.992941	-1.974557	-1.358926
C	2.522177	-0.273539	0.230530
C	3.091080	-2.715811	-0.945301
C	3.623662	-0.997444	0.658622
C	0.632854	3.837696	0.408951
C	3.898123	-2.219593	0.064763
H	-3.092576	-0.542131	-1.647194
H	-0.317867	0.007378	0.780078
H	-3.294156	-2.342343	-0.004395
H	-2.738051	-1.278647	1.280349
H	-0.658113	-2.285278	0.405894
H	-1.204283	-2.039638	-1.246814
H	-4.561201	1.356015	-0.665924
H	-2.228915	1.168121	1.636160
H	-2.942521	2.374286	0.563199
H	0.743055	1.100203	-1.226756
H	0.180506	-0.236723	-2.209467
H	-1.314489	2.241897	-1.573869
H	-4.336904	0.745968	1.807107
H	-5.113601	-0.788401	1.447579
H	-5.983335	0.718789	1.213342
H	-6.560528	-0.071830	-1.067972
H	-5.549438	-1.510650	-0.999551
H	-5.312342	-0.326053	-2.282927
H	-0.197500	2.002713	2.812238
H	1.369080	-2.367129	-2.152757
H	2.319814	0.685576	0.694304
H	3.311389	-3.667422	-1.410145
H	4.259389	-0.608396	1.442670
H	1.239637	4.540863	-0.139880

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	1.734663
O2	C6	1.409960
O2	H35	0.969037
N3	C17	1.332605
N3	N4	1.336854
N3	C12	1.448883
N4	C22	1.311389
N5	C22	1.344376
N5	C17	1.314504
C6	C12	1.536692
C6	C7	1.546188
C6	C8	1.570744
C7	C9	1.523754
C7	H24	1.097838
C7	C11	1.538739
C8	C13	1.529806
C8	H25	1.095910
C8	C10	1.533606
C9	H27	1.094670
C9	C10	1.523081
C9	H26	1.091411
C10	H29	1.094866
C10	H28	1.090681
C11	H30	1.096350
C11	C14	1.527139
C11	C15	1.527578
C12	H32	1.091123
C12	H31	1.088548
C13	H34	1.092275
C13	H33	1.093019
C13	C16	1.502849
C14	H36	1.089872
C14	H38	1.091732
C14	H37	1.092096
C15	H39	1.091883
C15	H41	1.091534
C15	H40	1.092853
C16	C18	1.391521
C16	C19	1.393888
C17	H42	1.078768
C18	C20	1.387967
C18	H43	1.083274
C19	C21	1.385846
C19	H44	1.084407
C20	C23	1.384839
C20	H45	1.081748
C21	C23	1.386234
C21	H46	1.081776
C22	H47	1.078816

Solvation input


CPCM Dielectric	-0.02519872Eh
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	-1400.17089387	Eh
Nuclear Repulsion	2120.82605207	Eh
Electronic Energy	-3520.99694594	Eh
One Electron Energy	-6125.55300406	Eh
Two Electron Energy	2604.55605813	Eh
Potential Energy	-2795.40328254	Eh
Kinetic Energy	1395.23238867	Eh
Virial Ratio	2.00353956
Dispersion correction	-0.027311944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.52179	44.76191	-1.75988
y	3.22417	-3.51658	-0.29241
z	-3.20556	3.93316	0.72759
μ [Debye]			4.89721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17089387	Eh
Final Single Point Energy	-1400.19820581
CPCM Dielectric	-0.02519872	Eh
Nuclear Repulsion	2120.82605207	Eh
Dispersion correction	-0.027311944	Eh

Report data

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