naftifine_CONF124_water

Title:	naftifine_CONF124_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435989
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_CONF124_water
N	-1.933300	-1.447445	-0.268514
C	-2.150414	-0.218162	0.486097
C	-2.234564	1.003274	-0.387919
C	-1.072460	1.547024	-1.011659
C	-1.201626	2.694854	-1.840520
C	-1.590197	-2.545885	0.631163
C	-3.444955	1.616149	-0.589589
C	-3.115183	-1.795735	-1.031721
C	0.220962	1.000139	-0.824990
C	-2.474354	3.285512	-2.022426
C	-3.572051	2.759276	-1.403883
C	-0.052041	3.237833	-2.461790
C	-0.311773	-2.307566	1.385879
C	1.316473	1.553322	-1.430378
C	1.180998	2.680386	-2.265008
C	0.879611	-2.243335	0.788838
C	2.167423	-1.950936	1.424520
C	2.352821	-1.933878	2.810853
C	3.264887	-1.663569	0.609076
C	3.589989	-1.632718	3.355528
C	4.503991	-1.358286	1.154395
C	4.671704	-1.341101	2.531468
H	-1.327661	-0.098547	1.194908
H	-3.067208	-0.283186	1.093478
H	-1.494544	-3.448664	0.022570
H	-2.400654	-2.744560	1.349395
H	-4.328260	1.210198	-0.110620
H	-4.005806	-1.951262	-0.403773
H	-2.937751	-2.714748	-1.591880
H	-3.352235	-1.015864	-1.755136
H	0.351795	0.132783	-0.193079
H	-2.561568	4.162241	-2.652780
H	-4.545173	3.213571	-1.536613
H	-0.165556	4.109546	-3.095069
H	-0.395459	-2.153879	2.456693
H	2.294808	1.118183	-1.269164
H	2.054117	3.104001	-2.743737
H	0.927993	-2.386991	-0.287631
H	1.529626	-2.165935	3.474678
H	3.141709	-1.677373	-0.467717
H	3.713159	-1.628057	4.430865
H	5.338190	-1.135428	0.501925
H	5.636456	-1.106301	2.961687

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	1.458668
N1	C8	1.449358
N1	C6	1.460722
C2	C3	1.504291
C2	H23	1.092540
C2	H24	1.101658
C3	C4	1.426605
C3	C7	1.371617
C4	C5	1.421692
C4	C9	1.416640
C5	C10	1.414851
C5	C12	1.415044
C6	C13	1.503582
C6	H25	1.092952
C6	H26	1.100986
C7	H27	1.083714
C7	C11	1.409244
C8	H29	1.090800
C8	H30	1.089826
C8	H28	1.100780
C9	H31	1.081081
C9	C14	1.368448
C10	H32	1.083331
C10	C11	1.365452
C11	H33	1.082113
C12	C15	1.367427
C12	H34	1.083426
C13	C16	1.334159
C13	H35	1.085019
C14	H36	1.082809
C14	C15	1.408983
C15	H37	1.082113
C16	C17	1.465622
C16	H38	1.087089
C17	C18	1.398779
C17	C19	1.397124
C18	C20	1.384902
C18	H39	1.082665
C19	H40	1.083903
C19	C21	1.387786
C20	C22	1.390763
C20	H41	1.082378
C21	C22	1.387355
C21	H42	1.082253
C22	H43	1.082112

Solvation input


CPCM Dielectric	-0.02179008Eh
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	-867.66945379	Eh
Nuclear Repulsion	1648.56673810	Eh
Electronic Energy	-2516.23619189	Eh
One Electron Energy	-4447.65168885	Eh
Two Electron Energy	1931.41549696	Eh
Potential Energy	-1731.29115845	Eh
Kinetic Energy	863.62170465	Eh
Virial Ratio	2.00468695
Dispersion correction	-0.020077161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.42782	5.01166	-0.41616
y	-7.06675	6.88027	-0.18648
z	1.53067	-1.18827	0.34240
μ [Debye]			1.44950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66945379	Eh
Final Single Point Energy	-867.68953095
CPCM Dielectric	-0.02179008	Eh
Nuclear Repulsion	1648.5667381	Eh
Dispersion correction	-0.020077161	Eh

Report data

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