ipconazole_RRR_CONF22_octanol

Title:	ipconazole_RRR_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208429
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_RRR_CONF22_octanol
Cl	6.826025	-0.184570	0.043669
O	-1.668107	0.020038	-1.684510
N	-3.358798	1.479524	0.076765
N	-4.154353	1.297720	1.134493
N	-5.375832	1.684592	-0.698537
C	-1.388191	0.020371	-0.302816
C	-2.038798	-1.148240	0.525066
C	0.129096	-0.110465	-0.025424
C	-0.868667	-1.862434	1.216005
C	0.202246	-0.785461	1.337247
C	-3.027893	-2.046691	-0.233363
C	-1.919670	1.374033	0.182790
C	0.960438	1.161326	-0.199437
C	-2.375648	-3.123906	-1.099958
C	-3.996424	-2.705151	0.746083
C	2.433459	0.868962	-0.142353
C	-4.101054	1.707105	-1.009260
C	3.155155	1.017269	1.038274
C	3.104804	0.394362	-1.266774
C	4.503679	0.697600	1.105865
C	4.451890	0.069980	-1.220872
C	-5.352488	1.429803	0.623253
C	5.141433	0.222363	-0.028155
H	-2.619554	-0.677207	1.323409
H	0.500980	-0.843071	-0.756032
H	-0.478623	-2.676950	0.600994
H	-1.154103	-2.295504	2.175028
H	-0.045111	-0.077659	2.135325
H	1.190830	-1.189178	1.558375
H	-3.621083	-1.403131	-0.890387
H	-1.483401	2.187312	-0.398145
H	-1.665048	1.539124	1.228109
H	0.706524	1.891724	0.572236
H	0.720121	1.618698	-1.163270
H	-1.351738	-0.798446	-2.078917
H	-3.113959	-3.570988	-1.767510
H	-1.561736	-2.759392	-1.730102
H	-1.962684	-3.932890	-0.494586
H	-3.469909	-3.332674	1.469302
H	-4.714294	-3.342014	0.225319
H	-4.564544	-1.959734	1.305562
H	-3.680742	1.889652	-1.984768
H	2.662100	1.389765	1.928134
H	2.571208	0.275876	-2.202667
H	5.046189	0.820354	2.033621
H	4.954840	-0.295025	-2.106386
H	-6.241312	1.342395	1.228134

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	1.734533
O2	C6	1.409763
O2	H35	0.962061
N3	C12	1.446879
N3	N4	1.335945
N3	C17	1.334986
N4	C22	1.309328
N5	C22	1.346325
N5	C17	1.312294
C6	C7	1.573000
C6	C8	1.547974
C6	C12	1.533194
C7	C11	1.536469
C7	C9	1.535147
C7	H24	1.093847
C8	C13	1.529334
C8	C10	1.522446
C8	H25	1.099453
C9	C10	1.523622
C9	H26	1.092616
C9	H27	1.090297
C10	H28	1.095033
C10	H29	1.090497
C11	C14	1.528660
C11	C15	1.526740
C11	H30	1.094406
C12	H31	1.090522
C12	H32	1.088476
C13	C16	1.502839
C13	H34	1.093579
C13	H33	1.092443
C14	H37	1.091973
C14	H38	1.091545
C14	H36	1.091151
C15	H39	1.092725
C15	H40	1.091846
C15	H41	1.091524
C16	C19	1.392936
C16	C18	1.391661
C17	H42	1.077776
C18	C20	1.387542
C18	H43	1.083378
C19	C21	1.386352
C19	H44	1.083817
C20	C23	1.385129
C20	H45	1.081719
C21	C23	1.386097
C21	H46	1.081814
C22	H47	1.078670

Solvation input


CPCM Dielectric	-0.02645170Eh
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	-1400.16879666	Eh
Nuclear Repulsion	2086.41056769	Eh
Electronic Energy	-3486.57936435	Eh
One Electron Energy	-6056.57233006	Eh
Two Electron Energy	2569.99296571	Eh
Potential Energy	-2795.41323979	Eh
Kinetic Energy	1395.24444313	Eh
Virial Ratio	2.00352938
Dispersion correction	-0.026817418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.14727	32.05297	0.90569
y	-15.31134	14.78177	-0.52957
z	2.05846	-2.13457	-0.07611
μ [Debye]			2.67374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16879666	Eh
Final Single Point Energy	-1400.19561408
CPCM Dielectric	-0.0264517	Eh
Nuclear Repulsion	2086.41056769	Eh
Dispersion correction	-0.026817418	Eh

Report data

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