naftifine_CONF11_water

Title:	naftifine_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435994
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_CONF11_water
N	-2.872845	-1.301068	-0.241437
C	-3.058578	0.089667	0.161874
C	-1.798742	0.854011	0.473446
C	-0.850891	1.185199	-0.538792
C	0.324921	1.900886	-0.185145
C	-2.280958	-2.110038	0.821417
C	-1.564979	1.268077	1.759813
C	-4.165612	-1.849132	-0.608722
C	-1.023983	0.815274	-1.893174
C	0.523022	2.299469	1.158500
C	-0.407029	1.993577	2.109160
C	1.284358	2.200690	-1.180015
C	-0.832359	-1.800736	1.079223
C	-0.084571	1.130358	-2.838770
C	1.087018	1.824656	-2.480472
C	0.118812	-1.909644	0.151449
C	1.509798	-1.470094	0.284256
C	2.059576	-1.019982	1.490120
C	2.310010	-1.424079	-0.859868
C	3.351647	-0.527043	1.540256
C	3.607690	-0.933712	-0.809894
C	4.133357	-0.478170	0.390023
H	-3.718130	0.152941	1.042671
H	-3.591528	0.594242	-0.649107
H	-2.378738	-3.156961	0.521719
H	-2.847462	-2.009443	1.760191
H	-2.282492	1.021292	2.533427
H	-4.891315	-1.851010	0.218647
H	-4.054234	-2.877162	-0.954947
H	-4.598383	-1.270862	-1.426112
H	-1.912564	0.277981	-2.190659
H	1.421758	2.846318	1.417422
H	-0.259237	2.297861	3.137071
H	2.180478	2.738548	-0.894276
H	-0.585046	-1.434865	2.069045
H	-0.240548	0.839469	-3.869634
H	1.826920	2.057429	-3.234810
H	-0.152290	-2.269116	-0.837209
H	1.471723	-1.039844	2.398939
H	1.900956	-1.761573	-1.805106
H	3.753904	-0.177990	2.482557
H	4.204627	-0.901838	-1.712182
H	5.142674	-0.090672	0.433033

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	1.459897
N1	C8	1.451385
N1	C6	1.460966
C2	H23	1.102187
C2	C3	1.506149
C2	H24	1.093765
C3	C4	1.425739
C3	C7	1.371436
C4	C9	1.414622
C4	C5	1.421199
C5	C10	1.415448
C5	C12	1.414273
C6	H25	1.093356
C6	C13	1.503519
C6	H26	1.101064
C7	C11	1.410405
C7	H27	1.083608
C8	H29	1.090469
C8	H30	1.090786
C8	H28	1.100540
C9	H31	1.080165
C9	C14	1.369644
C10	H32	1.083426
C10	C11	1.364668
C11	H33	1.082142
C12	H34	1.083499
C12	C15	1.368040
C13	H35	1.083869
C13	C16	1.333174
C14	H36	1.082417
C14	C15	1.408207
C15	H37	1.081972
C16	C17	1.464815
C16	H38	1.086352
C17	C18	1.399630
C17	C19	1.396953
C18	C20	1.383817
C18	H39	1.082551
C19	C21	1.388139
C19	H40	1.083837
C20	C22	1.391580
C20	H41	1.082395
C21	C22	1.386955
C21	H42	1.082346
C22	H43	1.082001

Solvation input


CPCM Dielectric	-0.02310775Eh
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	-867.66534705	Eh
Nuclear Repulsion	1773.46628439	Eh
Electronic Energy	-2641.13163143	Eh
One Electron Energy	-4698.34482074	Eh
Two Electron Energy	2057.21318930	Eh
Potential Energy	-1731.29999994	Eh
Kinetic Energy	863.63465290	Eh
Virial Ratio	2.00466713
Dispersion correction	-0.025606783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.10138	8.48955	-0.61184
y	-5.66465	5.65874	-0.00591
z	0.59320	-0.25588	0.33732
μ [Debye]			1.77592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66534705	Eh
Final Single Point Energy	-867.69095383
CPCM Dielectric	-0.02310775	Eh
Nuclear Repulsion	1773.46628439	Eh
Dispersion correction	-0.025606783	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License