naftifine_CONF30_gas

Title:	naftifine_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465649
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_CONF30_gas
N	1.504294	-1.085148	0.714079
C	1.595587	0.030773	-0.301764
C	1.082066	1.313882	0.266080
C	1.792489	1.967095	1.314163
C	1.219373	3.126323	1.899517
C	0.075200	-1.494047	1.024748
C	-0.092879	1.843944	-0.202185
C	2.352525	-2.239622	0.331395
C	3.046795	1.523912	1.799807
C	-0.002635	3.627439	1.396533
C	-0.637762	3.014152	0.355192
C	1.889506	3.768647	2.963949
C	-0.608031	-2.155817	-0.116122
C	3.675538	2.172182	2.828806
C	3.085490	3.298329	3.428734
C	-1.648996	-1.593951	-0.740607
C	-2.449220	-2.164349	-1.817578
C	-2.410816	-3.519457	-2.155543
C	-3.289321	-1.317103	-2.541690
C	-3.178387	-4.003643	-3.197866
C	-4.051884	-1.800103	-3.591833
C	-3.996645	-3.145117	-3.922569
H	1.022672	-0.290968	-1.170918
H	2.643884	0.095517	-0.598379
H	-0.440723	-0.586267	1.334527
H	0.148270	-2.153425	1.891705
H	-0.610900	1.357553	-1.020341
H	2.245502	-3.033077	1.067156
H	3.391855	-1.923121	0.289858
H	2.048851	-2.602122	-0.646438
H	3.566981	0.698147	1.325274
H	-0.426128	4.517696	1.844553
H	-1.561166	3.416273	-0.037585
H	1.442949	4.650626	3.405595
H	-0.282384	-3.154757	-0.383317
H	4.641067	1.826704	3.173282
H	3.590548	3.799688	4.242595
H	-1.951055	-0.598555	-0.423666
H	-1.800341	-4.209991	-1.587669
H	-3.344567	-0.266257	-2.282067
H	-3.149185	-5.056607	-3.442980
H	-4.693868	-1.129286	-4.146310
H	-4.596999	-3.528725	-4.736410
H	1.877286	-0.705492	1.587200

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	1.518560
N1	C8	1.482819
N1	H44	1.022547
N1	C2	1.511804
C2	H23	1.089577
C2	H24	1.091375
C2	C3	1.494162
C3	C4	1.424734
C3	C7	1.371398
C4	C9	1.416173
C4	C5	1.419476
C5	C12	1.412329
C5	C10	1.413299
C6	H26	1.091665
C6	C13	1.485371
C6	H25	1.089130
C7	H27	1.083652
C7	C11	1.406042
C8	H28	1.087368
C8	H30	1.086177
C8	H29	1.087247
C9	H31	1.085202
C9	C14	1.369091
C10	H32	1.082878
C10	C11	1.365247
C11	H33	1.081041
C12	H34	1.082752
C12	C15	1.366602
C13	C16	1.337641
C13	H35	1.084122
C14	H36	1.081788
C14	C15	1.405801
C15	H37	1.081117
C16	C17	1.457937
C16	H38	1.087430
C17	C19	1.395684
C17	C18	1.397145
C18	H39	1.082588
C18	C20	1.382041
C19	H40	1.083851
C19	C21	1.384771
C20	C22	1.389895
C20	H41	1.081511
C21	C22	1.386182
C21	H42	1.081473
C22	H43	1.081627

Total SCF energy

	Value	Units
Total Energy	-868.05625931	Eh
Nuclear Repulsion	1637.80385734	Eh
Electronic Energy	-2505.86011665	Eh
One Electron Energy	-4405.01130442	Eh
Two Electron Energy	1899.15118777	Eh
Potential Energy	-1732.05476821	Eh
Kinetic Energy	863.99850891	Eh
Virial Ratio	2.00469648

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.95260	-2.31899	1.63361
y	-8.54262	7.42704	-1.11558
z	-0.14269	0.94749	0.80480
μ [Debye]			5.42834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-868.05625931	Eh
Dispersion correction	-0.02034184	Eh
Final Single Point Energy	-868.07660115	Eh
Nuclear Repulsion	1637.80385734	Eh

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