ipconazole_RRS_CONF52_octanol

Title:	ipconazole_RRS_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436627
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_RRS_CONF52_octanol
Cl	5.238920	3.622389	-0.116158
O	-1.636212	-1.102449	1.819946
N	-1.148864	-2.743238	-0.532190
N	-0.443491	-2.981968	-1.641300
N	0.075196	-4.474676	-0.059397
C	-1.829661	-0.556323	0.534259
C	-2.956544	0.508851	0.462056
C	-0.598194	0.309451	0.208765
C	-2.566061	1.379241	-0.747713
C	-1.054498	1.176719	-0.961643
C	-4.420350	0.048500	0.423961
C	-2.123264	-1.671832	-0.483345
C	0.745001	-0.390473	0.000469
C	-4.812412	-0.855295	1.591390
C	-5.342006	1.266716	0.406710
C	1.878369	0.597400	-0.032487
C	-0.833911	-3.646108	0.399934
C	2.409797	1.045055	-1.238507
C	2.410353	1.111467	1.148100
C	3.438566	1.975439	-1.275934
C	3.440073	2.039634	1.133606
C	0.277089	-4.023742	-1.311540
C	3.946542	2.465630	-0.084457
H	-2.832578	1.109319	1.373286
H	-0.489993	0.960802	1.085922
H	-2.812388	2.425886	-0.570387
H	-3.128337	1.077979	-1.635368
H	-0.858435	0.672073	-1.911779
H	-0.510305	2.120477	-0.998148
H	-4.593690	-0.502236	-0.508428
H	-2.190383	-1.275268	-1.495301
H	-3.092694	-2.122923	-0.264134
H	0.740113	-0.952084	-0.934516
H	0.918986	-1.107310	0.807488
H	-2.470050	-1.438004	2.163905
H	-5.884791	-1.057675	1.574940
H	-4.330475	-1.835870	1.565847
H	-4.588952	-0.388728	2.554170
H	-5.164890	1.908800	-0.456493
H	-5.207859	1.874008	1.305576
H	-6.389221	0.960799	0.370922
H	-1.281842	-3.673565	1.378898
H	2.020829	0.660610	-2.173722
H	2.021962	0.777459	2.103234
H	3.837814	2.307420	-2.224909
H	3.844080	2.419991	2.062220
H	0.973143	-4.475742	-2.001066

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	1.734744
O2	H35	0.962388
O2	C6	1.410201
N3	C12	1.449052
N3	N4	1.335915
N3	C17	1.335374
N4	C22	1.308920
N5	C17	1.313006
N5	C22	1.346092
C6	C12	1.538207
C6	C7	1.552313
C6	C8	1.540137
C7	C11	1.534960
C7	H24	1.098303
C7	C9	1.540648
C8	C10	1.526506
C8	C13	1.528873
C8	H25	1.097893
C9	C10	1.540001
C9	H27	1.093089
C9	H26	1.089765
C10	H28	1.093557
C10	H29	1.090027
C11	H30	1.096680
C11	C15	1.527677
C11	C14	1.527563
C12	H31	1.088955
C12	H32	1.091481
C13	C16	1.503829
C13	H34	1.093346
C13	H33	1.090701
C14	H37	1.092906
C14	H36	1.091433
C14	H38	1.092961
C15	H40	1.093050
C15	H39	1.090303
C15	H41	1.091570
C16	C19	1.393218
C16	C18	1.391867
C17	H42	1.076925
C18	C20	1.387581
C18	H43	1.083384
C19	C21	1.386372
C19	H44	1.083831
C20	C23	1.384899
C20	H45	1.081741
C21	C23	1.386240
C21	H46	1.081766
C22	H47	1.079000

Solvation input


CPCM Dielectric	-0.02722033Eh
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	-1400.16766299	Eh
Nuclear Repulsion	2105.12436392	Eh
Electronic Energy	-3505.29202691	Eh
One Electron Energy	-6094.28964693	Eh
Two Electron Energy	2588.99762001	Eh
Potential Energy	-2795.39419452	Eh
Kinetic Energy	1395.22653153	Eh
Virial Ratio	2.00354145
Dispersion correction	-0.026836859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.00368	43.06185	-2.94183
y	-4.62769	5.18319	0.55550
z	3.20970	-2.92665	0.28305
μ [Debye]			7.64362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16766299	Eh
Final Single Point Energy	-1400.19449985
CPCM Dielectric	-0.02722033	Eh
Nuclear Repulsion	2105.12436392	Eh
Dispersion correction	-0.026836859	Eh

Report data

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