naftifine_CONF157_water

Title:	naftifine_CONF157_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435978
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_CONF157_water
N	-2.011428	-1.356270	0.311666
C	-1.443998	-0.307509	-0.514148
C	-1.822373	1.094223	-0.104191
C	-1.441553	2.188157	-0.940145
C	-1.790719	3.512837	-0.561292
C	-1.256608	-2.596323	0.171101
C	-2.495833	1.358192	1.060494
C	-3.402174	-1.586775	-0.032990
C	-0.707644	2.009799	-2.138879
C	-2.501311	3.731000	0.641830
C	-2.839282	2.673429	1.435212
C	-1.415529	4.595916	-1.389939
C	0.111100	-2.502787	0.763691
C	-0.352172	3.078571	-2.917930
C	-0.712639	4.387293	-2.544172
C	1.227813	-2.805929	0.100330
C	2.594381	-2.760141	0.630267
C	2.927097	-2.089909	1.811918
C	3.615869	-3.401989	-0.073572
C	4.231759	-2.078027	2.276367
C	4.922626	-3.393555	0.393067
C	5.236466	-2.731526	1.571523
H	-1.707677	-0.461822	-1.573039
H	-0.353396	-0.383207	-0.472844
H	-1.191726	-2.926008	-0.878195
H	-1.813837	-3.373402	0.703623
H	-2.779948	0.544646	1.713163
H	-3.845549	-2.309687	0.652694
H	-3.530431	-1.969615	-1.056296
H	-3.979853	-0.666811	0.045501
H	-0.414765	1.016755	-2.451822
H	-2.764370	4.743670	0.922323
H	-3.376631	2.834804	2.360775
H	-1.693433	5.599444	-1.090566
H	0.156796	-2.190745	1.803028
H	0.210926	2.917056	-3.827868
H	-0.429691	5.223687	-3.169688
H	1.141569	-3.136839	-0.931662
H	2.165618	-1.559424	2.369781
H	3.379799	-3.918702	-0.996515
H	4.468695	-1.548449	3.190195
H	5.696127	-3.902823	-0.167090
H	6.255167	-2.717762	1.936160

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	C6	1.458507
N1	C8	1.451239
N1	C2	1.450464
C2	H23	1.102084
C2	C3	1.508670
C2	H24	1.094006
C3	C4	1.428473
C3	C7	1.371029
C4	C5	1.421346
C4	C9	1.416826
C5	C10	1.414227
C5	C12	1.414384
C6	H26	1.094502
C6	H25	1.101782
C6	C13	1.493498
C7	H27	1.080997
C7	C11	1.410042
C8	H30	1.089132
C8	H29	1.100078
C8	H28	1.090571
C9	H31	1.081595
C9	C14	1.369509
C10	H32	1.083225
C10	C11	1.364601
C11	H33	1.082337
C12	C15	1.367418
C12	H34	1.083477
C13	H35	1.086131
C13	C16	1.333788
C14	C15	1.407972
C14	H36	1.082199
C15	H37	1.082074
C16	H38	1.087174
C16	C17	1.466437
C17	C19	1.396709
C17	C18	1.398646
C18	C20	1.384918
C18	H39	1.082809
C19	C21	1.387601
C19	H40	1.083764
C20	H41	1.082439
C20	C22	1.390432
C21	C22	1.387637
C21	H42	1.082328
C22	H43	1.082082

Solvation input


CPCM Dielectric	-0.02125475Eh
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	-867.67212302	Eh
Nuclear Repulsion	1586.16915586	Eh
Electronic Energy	-2453.84127889	Eh
One Electron Energy	-4322.60496695	Eh
Two Electron Energy	1868.76368806	Eh
Potential Energy	-1731.29251504	Eh
Kinetic Energy	863.62039202	Eh
Virial Ratio	2.00469156
Dispersion correction	-0.017283737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.12036	4.04344	-0.07692
y	-7.77426	7.38702	-0.38725
z	-0.79802	0.35188	-0.44614
μ [Debye]			1.51428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67212302	Eh
Final Single Point Energy	-867.68940676
CPCM Dielectric	-0.02125475	Eh
Nuclear Repulsion	1586.16915586	Eh
Dispersion correction	-0.017283737	Eh

Report data

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