naftifine_CONF61_octanol

Title:	naftifine_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436023
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H21N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
naftifine_CONF61_octanol
N	-1.590714	-0.722537	0.428524
C	-2.734533	-0.355352	-0.388820
C	-2.426989	0.718266	-1.398244
C	-2.017472	2.022226	-0.990772
C	-1.723717	2.995835	-1.983582
C	-0.499152	-1.279124	-0.349747
C	-2.542425	0.443196	-2.736706
C	-1.992372	-1.594163	1.510097
C	-1.899145	2.397559	0.370104
C	-1.851928	2.660443	-3.351893
C	-2.259422	1.411221	-3.720311
C	-1.309516	4.289124	-1.588799
C	0.763767	-1.347262	0.446460
C	-1.502394	3.659576	0.721449
C	-1.196890	4.616233	-0.266275
C	1.502705	-2.449629	0.578286
C	2.757989	-2.589342	1.322836
C	3.397019	-1.522002	1.963438
C	3.345408	-3.853260	1.413046
C	4.568211	-1.720072	2.674585
C	4.520330	-4.052310	2.123782
C	5.136715	-2.986179	2.760751
H	-3.521824	-0.005019	0.286278
H	-3.156286	-1.224769	-0.920070
H	-0.324322	-0.618250	-1.204673
H	-0.739610	-2.271979	-0.767914
H	-2.853251	-0.547079	-3.048116
H	-1.147188	-1.806734	2.165176
H	-2.401017	-2.559597	1.169683
H	-2.759233	-1.107229	2.115448
H	-2.113028	1.676440	1.145907
H	-1.624537	3.410502	-4.099790
H	-2.359798	1.153554	-4.766519
H	-1.083798	5.020333	-2.356095
H	1.067187	-0.415569	0.915769
H	-1.417038	3.924072	1.767968
H	-0.877654	5.608765	0.023655
H	1.150662	-3.361734	0.102480
H	2.982136	-0.523387	1.910506
H	2.871529	-4.694546	0.920960
H	5.043177	-0.879528	3.164581
H	4.952662	-5.043272	2.179271
H	6.052246	-3.136145	3.318163

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C8	1.445981
N1	C2	1.452996
N1	C6	1.451552
C2	H23	1.094677
C2	C3	1.505382
C2	H24	1.102718
C3	C7	1.371302
C3	C4	1.426201
C4	C9	1.416637
C4	C5	1.421224
C5	C12	1.414218
C5	C10	1.414638
C6	H25	1.094632
C6	C13	1.494508
C6	H26	1.103832
C7	H27	1.083621
C7	C11	1.408773
C8	H30	1.091618
C8	H29	1.102241
C8	H28	1.090253
C9	C14	1.368774
C9	H31	1.080569
C10	C11	1.364675
C10	H32	1.083349
C11	H33	1.082136
C12	C15	1.367024
C12	H34	1.083678
C13	H35	1.086447
C13	C16	1.333649
C14	C15	1.408589
C14	H36	1.082795
C15	H37	1.082169
C16	C17	1.466156
C16	H38	1.087318
C17	C19	1.396670
C17	C18	1.399266
C18	C20	1.384432
C18	H39	1.082664
C19	C21	1.387519
C19	H40	1.083731
C20	H41	1.082683
C20	C22	1.390557
C21	C22	1.386469
C21	H42	1.082587
C22	H43	1.082310

Solvation input


CPCM Dielectric	-0.01793773Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-867.68503003	Eh
Nuclear Repulsion	1591.67037710	Eh
Electronic Energy	-2459.35540713	Eh
One Electron Energy	-4333.60737295	Eh
Two Electron Energy	1874.25196582	Eh
Potential Energy	-1731.31304420	Eh
Kinetic Energy	863.62801417	Eh
Virial Ratio	2.00469764
Dispersion correction	-0.018113798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.12112	1.86210	-0.25902
y	-6.94861	6.64640	-0.30221
z	3.81997	-3.92483	-0.10486
μ [Debye]			1.04621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68503003	Eh
Final Single Point Energy	-867.70314383
CPCM Dielectric	-0.01793773	Eh
Nuclear Repulsion	1591.6703771	Eh
Dispersion correction	-0.018113798	Eh

Report data

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