naftifine_CONF21_water

Title:	naftifine_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465661
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H22N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
naftifine_CONF21_water
N	0.725431	-0.427488	-0.045751
C	1.999027	0.367010	-0.010115
C	1.770059	1.774135	0.458883
C	2.036116	2.196391	1.794206
C	1.764159	3.548459	2.144811
C	0.945342	-1.733871	-0.759056
C	1.277382	2.674724	-0.453415
C	0.126904	-0.617997	1.295781
C	2.555888	1.341107	2.796945
C	1.243952	4.434708	1.174884
C	1.006268	4.008202	-0.100697
C	2.014300	3.991670	3.464734
C	-0.335485	-2.465473	-0.978478
C	2.788299	1.799718	4.064970
C	2.514608	3.138286	4.407251
C	-1.014129	-2.342218	-2.121072
C	-2.287352	-2.977070	-2.464278
C	-2.925393	-3.908000	-1.638437
C	-2.898362	-2.629149	-3.670944
C	-4.137841	-4.463208	-2.010485
C	-4.114767	-3.183161	-4.042309
C	-4.738837	-4.102684	-3.212114
H	2.377341	0.375108	-1.031046
H	2.703960	-0.196252	0.597139
H	1.648090	-2.303074	-0.151115
H	1.422205	-1.487283	-1.706176
H	1.092596	2.351290	-1.471495
H	-0.808418	-1.159453	1.194925
H	-0.077691	0.349018	1.743240
H	0.818708	-1.182918	1.914699
H	2.778074	0.307354	2.570766
H	1.039725	5.459427	1.460115
H	0.613244	4.688163	-0.844301
H	1.799298	5.023435	3.714951
H	-0.693105	-3.095728	-0.172632
H	3.186764	1.127139	4.813009
H	2.701948	3.485417	5.414664
H	-0.601989	-1.696115	-2.892121
H	-2.475610	-4.206082	-0.699813
H	-2.414750	-1.910858	-4.322262
H	-4.618178	-5.183250	-1.361012
H	-4.573980	-2.894891	-4.978796
H	-5.687412	-4.538498	-3.497108
H	0.051368	0.102165	-0.606983

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C6	1.504593
N1	C8	1.481295
N1	H44	1.024634
N1	C2	1.501514
C2	H24	1.087636
C2	C3	1.500795
C2	H23	1.088801
C3	C4	1.425543
C3	C7	1.373346
C4	C5	1.423015
C4	C9	1.416742
C5	C12	1.414639
C5	C10	1.413086
C6	H26	1.088687
C6	H25	1.089697
C6	C13	1.491276
C7	H27	1.084086
C7	C11	1.405730
C8	H30	1.086641
C8	H29	1.084987
C8	H28	1.085437
C9	C14	1.368293
C9	H31	1.081281
C10	H32	1.083104
C10	C11	1.365836
C11	H33	1.081555
C12	C15	1.366349
C12	H34	1.083224
C13	C16	1.334642
C13	H35	1.083744
C14	H36	1.081989
C14	C15	1.408484
C15	H37	1.081886
C16	H38	1.087118
C16	C17	1.463531
C17	C18	1.398478
C17	C19	1.396576
C18	H39	1.082669
C18	C20	1.384451
C19	C21	1.387257
C19	H40	1.083530
C20	H41	1.082127
C20	C22	1.391074
C21	H42	1.082120
C21	C22	1.387159
C22	H43	1.082104

Solvation input


CPCM Dielectric	-0.11172630Eh
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	-868.13980042	Eh
Nuclear Repulsion	1585.03965860	Eh
Electronic Energy	-2453.17945902	Eh
One Electron Energy	-4298.99920627	Eh
Two Electron Energy	1845.81974725	Eh
Potential Energy	-1732.12274546	Eh
Kinetic Energy	863.98294504	Eh
Virial Ratio	2.00481127

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12659	1.28336	1.15677
y	-6.00942	5.26948	-0.73993
z	-0.34530	0.23999	-0.10532
μ [Debye]			3.50059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-868.13980042	Eh
Dispersion correction	-0.01877555	Eh
Final Single Point Energy	-868.15857597	Eh
CPCM Dielectric	-0.1117263	Eh
Nuclear Repulsion	1585.0396586	Eh

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