naftifine_CONF27_gas

Title:	naftifine_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466676
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_CONF27_gas
N	1.642398	-0.641210	-0.480883
C	2.644201	0.440758	-0.145890
C	2.306995	1.121499	1.144672
C	1.671285	2.395576	1.193195
C	1.353901	2.937913	2.469099
C	0.257385	-0.097887	-0.778705
C	2.623404	0.465083	2.310391
C	2.136564	-1.522820	-1.567309
C	1.340102	3.157353	0.047341
C	1.675339	2.214155	3.637789
C	2.302204	1.002959	3.566060
C	0.721872	4.198912	2.551988
C	-0.767773	-1.172186	-0.743936
C	0.730079	4.375748	0.160828
C	0.413151	4.904698	1.425234
C	-1.397809	-1.611490	-1.838551
C	-2.443259	-2.623722	-1.918437
C	-2.913954	-2.991353	-3.179646
C	-2.991742	-3.244352	-0.792678
C	-3.897794	-3.956089	-3.318434
C	-3.973119	-4.206473	-0.930357
C	-4.428593	-4.566676	-2.193590
H	2.685091	1.106649	-1.005776
H	3.612272	-0.056287	-0.075920
H	0.319289	0.389972	-1.752505
H	0.060756	0.663801	-0.024694
H	3.152125	-0.482521	2.271833
H	3.075202	-1.978991	-1.264315
H	2.296693	-0.924591	-2.461239
H	1.400163	-2.294537	-1.771053
H	1.579282	2.795945	-0.944265
H	1.425888	2.641384	4.600929
H	2.563028	0.462821	4.465218
H	0.488128	4.600677	3.529755
H	-1.026845	-1.553784	0.238711
H	0.494415	4.942814	-0.729506
H	-0.068368	5.869845	1.499031
H	-1.116172	-1.172746	-2.793479
H	-2.506736	-2.515118	-4.063629
H	-2.663338	-2.972380	0.202258
H	-4.250960	-4.227910	-4.303606
H	-4.391773	-4.676325	-0.050858
H	-5.198742	-5.319007	-2.296457
H	1.546808	-1.210663	0.362803

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	C2	1.512113
N1	C8	1.483832
N1	H44	1.022360
N1	C6	1.517287
C2	H24	1.090464
C2	C3	1.497553
C2	H23	1.088341
C3	C7	1.374735
C3	C4	1.424694
C4	C5	1.422249
C4	C9	1.415262
C5	C12	1.412958
C5	C10	1.411731
C6	H26	1.089662
C6	H25	1.090928
C6	C13	1.485354
C7	C11	1.403276
C7	H27	1.085811
C8	H29	1.087488
C8	H28	1.086710
C8	H30	1.085977
C9	H31	1.082176
C9	C14	1.367294
C10	C11	1.365687
C10	H32	1.082769
C11	H33	1.080862
C12	C15	1.364924
C12	H34	1.082626
C13	C16	1.337204
C13	H35	1.085509
C14	C15	1.406753
C14	H36	1.081571
C15	H37	1.081118
C16	H38	1.087981
C16	C17	1.457382
C17	C19	1.397622
C17	C18	1.395476
C18	C20	1.384889
C18	H39	1.083537
C19	H40	1.082458
C19	C21	1.381207
C20	C22	1.385582
C20	H41	1.081285
C21	C22	1.390309
C21	H42	1.081458
C22	H43	1.081533

Total SCF energy

	Value	Units
Total Energy	-868.05508996	Eh
Nuclear Repulsion	1605.45871687	Eh
Electronic Energy	-2473.51380683	Eh
One Electron Energy	-4340.62541690	Eh
Two Electron Energy	1867.11161007	Eh
Potential Energy	-1732.05846759	Eh
Kinetic Energy	864.00337763	Eh
Virial Ratio	2.00468946

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.64047	-1.92654	1.71393
y	-5.52993	4.82664	-0.70330
z	-5.97919	5.37071	-0.60848
μ [Debye]			4.95646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-868.05508996	Eh
Dispersion correction	-0.01903742	Eh
Final Single Point Energy	-868.07412738	Eh
Nuclear Repulsion	1605.45871687	Eh

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