naftifine_CONF71_water

Title:	naftifine_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435938
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_CONF71_water
N	-1.674591	-1.286415	-0.877263
C	-1.726496	-0.449064	0.315591
C	-2.210167	0.948274	0.044386
C	-1.395363	1.891518	-0.649912
C	-1.896132	3.201090	-0.883423
C	-0.960527	-2.526433	-0.594365
C	-3.449736	1.336881	0.483765
C	-3.010400	-1.580961	-1.356094
C	-0.089650	1.584006	-1.106331
C	-3.184240	3.550801	-0.414368
C	-3.942267	2.638419	0.261509
C	-1.094447	4.140070	-1.574644
C	0.483932	-2.286859	-0.298282
C	0.665887	2.515451	-1.765576
C	0.157603	3.806805	-2.010329
C	1.080533	-2.680710	0.827682
C	2.484968	-2.469029	1.192174
C	3.302001	-1.533770	0.548934
C	3.030858	-3.211817	2.241505
C	4.621551	-1.363421	0.934771
C	4.353273	-3.043832	2.626293
C	5.155060	-2.118559	1.973375
H	-0.725894	-0.403992	0.750248
H	-2.370768	-0.900832	1.086615
H	-1.038469	-3.157463	-1.485216
H	-1.423760	-3.091730	0.230850
H	-4.067385	0.623882	1.017112
H	-3.532304	-0.665012	-1.632004
H	-3.629987	-2.107762	-0.614967
H	-2.956229	-2.204291	-2.249059
H	0.323095	0.600256	-0.931334
H	-3.554457	4.552584	-0.595204
H	-4.925072	2.905920	0.626230
H	-1.490300	5.133232	-1.750498
H	1.047589	-1.766769	-1.067776
H	1.661192	2.258353	-2.104378
H	0.762685	4.532345	-2.537633
H	0.487592	-3.219855	1.562292
H	2.902618	-0.919859	-0.248998
H	2.409439	-3.933060	2.759040
H	5.236100	-0.630042	0.428850
H	4.755221	-3.633858	3.439742
H	6.185279	-1.980057	2.274093

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	1.449283
N1	C2	1.458339
N1	C6	1.458617
C2	H23	1.091862
C2	H24	1.101662
C2	C3	1.503344
C3	C7	1.371350
C3	C4	1.426767
C4	C5	1.421364
C4	C9	1.416957
C5	C10	1.414755
C5	C12	1.414980
C6	H26	1.102327
C6	H25	1.094481
C6	C13	1.493828
C7	H27	1.083659
C7	C11	1.409250
C8	H29	1.100307
C8	H30	1.090349
C8	H28	1.089712
C9	H31	1.081086
C9	C14	1.368587
C10	C11	1.365231
C10	H32	1.083204
C11	H33	1.081889
C12	H34	1.083510
C12	C15	1.366937
C13	H35	1.086427
C13	C16	1.333734
C14	H36	1.082367
C14	C15	1.409203
C15	H37	1.081934
C16	C17	1.466322
C16	H38	1.087156
C17	C19	1.396720
C17	C18	1.398574
C18	C20	1.385316
C18	H39	1.083092
C19	C21	1.387466
C19	H40	1.083603
C20	H41	1.082345
C20	C22	1.390526
C21	H42	1.082309
C21	C22	1.387550
C22	H43	1.082112

Solvation input


CPCM Dielectric	-0.02220478Eh
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	-867.67323590	Eh
Nuclear Repulsion	1615.19012965	Eh
Electronic Energy	-2482.86336555	Eh
One Electron Energy	-4380.67109130	Eh
Two Electron Energy	1897.80772575	Eh
Potential Energy	-1731.30292684	Eh
Kinetic Energy	863.62969094	Eh
Virial Ratio	2.00468204
Dispersion correction	-0.018819113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.78531	3.51841	-0.26689
y	-7.66547	7.31965	-0.34582
z	-0.72393	0.98505	0.26112
μ [Debye]			1.29359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.6732359	Eh
Final Single Point Energy	-867.69205501
CPCM Dielectric	-0.02220478	Eh
Nuclear Repulsion	1615.19012965	Eh
Dispersion correction	-0.018819113	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License