naftifine_CONF15_octanol

Title:	naftifine_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436060
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_CONF15_octanol
N	-3.135748	-1.535628	-0.031330
C	-2.968492	-0.097606	-0.191725
C	-1.717128	0.280917	-0.953486
C	-0.785188	1.251165	-0.481297
C	0.375798	1.530365	-1.256833
C	-2.275533	-2.078142	1.012744
C	-1.481764	-0.332162	-2.159193
C	-4.519690	-1.862084	0.244977
C	-0.929991	1.934624	0.751792
C	0.574696	0.866238	-2.487405
C	-0.341825	-0.043697	-2.930946
C	1.330499	2.459285	-0.778990
C	-0.825634	-1.946748	0.685120
C	0.007798	2.831185	1.186290
C	1.154069	3.100057	0.414473
C	0.050971	-1.301701	1.454067
C	1.458717	-1.047429	1.139753
C	2.189819	-0.193637	1.968448
C	2.097529	-1.573874	0.011770
C	3.509001	0.128810	1.684108
C	3.412021	-1.249884	-0.274949
C	4.126720	-0.397649	0.559903
H	-3.020929	0.411161	0.779281
H	-3.825996	0.271616	-0.761077
H	-2.521359	-3.140483	1.114671
H	-2.479695	-1.612567	1.992228
H	-2.184565	-1.071817	-2.521868
H	-4.638030	-2.943666	0.325414
H	-5.157566	-1.521463	-0.571759
H	-4.903305	-1.416716	1.176085
H	-1.794096	1.753071	1.374508
H	1.463513	1.085477	-3.067151
H	-0.193536	-0.555144	-3.873644
H	2.210502	2.653895	-1.380442
H	-0.514668	-2.398675	-0.251103
H	-0.130608	3.335493	2.134094
H	1.891438	3.807976	0.770317
H	-0.306836	-0.845287	2.373285
H	1.713484	0.231481	2.844057
H	1.566059	-2.238913	-0.657093
H	4.052026	0.796671	2.340735
H	3.884824	-1.666818	-1.155168
H	5.154751	-0.147634	0.332748

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	1.448522
N1	C6	1.457526
N1	C2	1.456574
C2	H23	1.097473
C2	C3	1.513100
C2	H24	1.093526
C3	C7	1.372950
C3	C4	1.425783
C4	C9	1.417248
C4	C5	1.423832
C5	C12	1.415161
C5	C10	1.412421
C6	C13	1.492250
C6	H26	1.103554
C6	H25	1.095166
C7	H27	1.082844
C7	C11	1.406512
C8	H29	1.090856
C8	H28	1.091006
C8	H30	1.101125
C9	H31	1.080469
C9	C14	1.368232
C10	H32	1.083590
C10	C11	1.365548
C11	H33	1.082704
C12	C15	1.366042
C12	H34	1.083523
C13	H35	1.085104
C13	C16	1.332592
C14	C15	1.407811
C14	H36	1.082504
C15	H37	1.082353
C16	C17	1.464649
C16	H38	1.086877
C17	C18	1.396498
C17	C19	1.399132
C18	H39	1.083657
C18	C20	1.387466
C19	C21	1.383859
C19	H40	1.082643
C20	C22	1.386569
C20	H41	1.082623
C21	C22	1.390711
C21	H42	1.082664
C22	H43	1.082107

Solvation input


CPCM Dielectric	-0.02002131Eh
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	-867.67927878	Eh
Nuclear Repulsion	1763.79533203	Eh
Electronic Energy	-2631.47461081	Eh
One Electron Energy	-4678.67117633	Eh
Two Electron Energy	2047.19656552	Eh
Potential Energy	-1731.32670349	Eh
Kinetic Energy	863.64742471	Eh
Virial Ratio	2.00466840
Dispersion correction	-0.025242596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.12416	8.67268	-0.45148
y	-4.92308	4.98608	0.06301
z	3.24412	-2.92350	0.32062
μ [Debye]			1.41659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67927878	Eh
Final Single Point Energy	-867.70452138
CPCM Dielectric	-0.02002131	Eh
Nuclear Repulsion	1763.79533203	Eh
Dispersion correction	-0.025242596	Eh

Report data

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