naftifine_CONF131_water

Title:	naftifine_CONF131_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435986
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_CONF131_water
N	-1.830793	-1.493617	-0.548008
C	-2.143953	-0.409247	0.375525
C	-2.295790	0.920926	-0.309278
C	-1.160696	1.629584	-0.804255
C	-1.352172	2.879607	-1.453230
C	-1.420765	-2.690143	0.184340
C	-3.542340	1.472657	-0.460247
C	-2.975241	-1.803438	-1.381562
C	0.163507	1.146815	-0.661399
C	-2.659712	3.401828	-1.591520
C	-3.732146	2.713401	-1.100964
C	-0.229623	3.589106	-1.942017
C	-0.182849	-2.476246	1.009704
C	1.230898	1.859577	-1.136752
C	1.035130	3.092025	-1.790727
C	1.027149	-2.309679	0.472578
C	2.276860	-2.034148	1.186925
C	3.443228	-1.838365	0.443359
C	2.359789	-1.939415	2.580337
C	4.651860	-1.556562	1.064370
C	3.565623	-1.660655	3.200786
C	4.718277	-1.466236	2.446940
H	-1.343403	-0.342793	1.115893
H	-3.064213	-0.623554	0.942101
H	-1.239625	-3.476901	-0.552210
H	-2.228784	-3.057491	0.835566
H	-4.405060	0.938460	-0.079739
H	-3.861958	-2.106792	-0.804477
H	-2.727375	-2.617519	-2.063746
H	-3.254732	-0.944083	-1.990660
H	0.340804	0.200872	-0.168387
H	-2.794020	4.356156	-2.086295
H	-4.732163	3.114372	-1.201764
H	-0.389921	4.539182	-2.437469
H	-0.311766	-2.434996	2.086206
H	2.233717	1.471637	-1.011610
H	1.886860	3.643647	-2.166528
H	1.124623	-2.360152	-0.608977
H	3.399214	-1.906179	-0.637312
H	1.477298	-2.082692	3.190805
H	5.541257	-1.407117	0.466087
H	3.607655	-1.592049	4.280144
H	5.658131	-1.246048	2.936051

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	C2	1.458369
N1	C6	1.461551
N1	C8	1.449332
C2	H23	1.092447
C2	H24	1.101732
C2	C3	1.503785
C3	C4	1.426757
C3	C7	1.371527
C4	C5	1.421404
C4	C9	1.416682
C5	C10	1.414744
C5	C12	1.415068
C6	H26	1.100879
C6	H25	1.092843
C6	C13	1.503135
C7	C11	1.409252
C7	H27	1.083715
C8	H29	1.090661
C8	H30	1.089774
C8	H28	1.100599
C9	H31	1.081343
C9	C14	1.368691
C10	C11	1.365537
C10	H32	1.083320
C11	H33	1.082115
C12	C15	1.367325
C12	H34	1.083426
C13	H35	1.084978
C13	C16	1.334295
C14	H36	1.082499
C14	C15	1.408878
C15	H37	1.082108
C16	C17	1.465601
C16	H38	1.087111
C17	C19	1.399088
C17	C18	1.397010
C18	C20	1.387753
C18	H39	1.083691
C19	C21	1.384449
C19	H40	1.082585
C20	H41	1.082268
C20	C22	1.387108
C21	H42	1.082353
C21	C22	1.390933
C22	H43	1.082145

Solvation input


CPCM Dielectric	-0.02217110Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-867.66985732	Eh
Nuclear Repulsion	1644.99402073	Eh
Electronic Energy	-2512.66387805	Eh
One Electron Energy	-4440.54644196	Eh
Two Electron Energy	1927.88256391	Eh
Potential Energy	-1731.29462933	Eh
Kinetic Energy	863.62477201	Eh
Virial Ratio	2.00468385
Dispersion correction	-0.019783471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.95665	4.55980	-0.39685
y	-7.54541	7.29021	-0.25520
z	0.28709	0.01763	0.30472
μ [Debye]			1.42766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66985732	Eh
Final Single Point Energy	-867.6896408
CPCM Dielectric	-0.0221711	Eh
Nuclear Repulsion	1644.99402073	Eh
Dispersion correction	-0.019783471	Eh

Report data

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