fenpropidin_CONF255_gas

Title:	fenpropidin_CONF255_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466566
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H32N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
fenpropidin_CONF255_gas
N	-1.407669	2.695437	-0.144397
C	-1.748489	1.369575	-0.761219
C	-2.596018	0.492785	0.154499
C	-0.281441	2.578145	0.841341
C	-1.108393	3.744077	-1.173423
C	-0.010601	3.905377	1.521106
C	-0.834354	5.086489	-0.522189
C	0.288431	4.997365	0.502661
C	-2.522790	-0.961024	-0.337927
C	-4.036482	0.986596	0.233994
C	-1.132903	-1.529092	-0.254609
C	2.907990	-3.127675	0.078654
C	1.504948	-2.550485	-0.067296
C	-0.381422	-1.791500	-1.390345
C	-0.545098	-1.782948	0.983420
C	0.912606	-2.292138	-1.297950
C	0.740965	-2.281587	1.071907
C	3.767944	-2.173137	0.917459
C	3.595409	-3.329789	-1.271493
C	2.816224	-4.488685	0.782409
H	-0.800706	0.893271	-1.016303
H	-2.286148	1.572146	-1.689535
H	-2.165865	0.504086	1.162130
H	0.584495	2.233849	0.273288
H	-0.542098	1.797025	1.552980
H	-1.963506	3.788424	-1.847288
H	-0.247816	3.385327	-1.740862
H	-0.864866	4.186597	2.145433
H	0.828166	3.765641	2.203801
H	-0.589500	5.797386	-1.311959
H	-1.749256	5.460486	-0.051854
H	0.415304	5.956587	1.003603
H	1.234892	4.783252	-0.001436
H	-2.899105	-1.021446	-1.363737
H	-3.209693	-1.556336	0.268641
H	-4.126820	2.011896	0.605696
H	-4.617284	0.367352	0.916203
H	-4.524121	0.946055	-0.741311
H	-0.813212	-1.626714	-2.371577
H	-1.109601	-1.617071	1.895155
H	1.449916	-2.491496	-2.214486
H	1.149932	-2.481406	2.054466
H	4.776344	-2.573378	1.033120
H	3.852511	-1.194669	0.441737
H	3.364318	-2.023696	1.919518
H	3.709156	-2.393997	-1.822030
H	4.595911	-3.734814	-1.117708
H	3.059133	-4.037150	-1.905924
H	3.809867	-4.925477	0.895144
H	2.381162	-4.410211	1.779315
H	2.206584	-5.188634	0.210073
H	-2.232593	3.013076	0.370643

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	C4	1.501275
N1	H52	1.023064
N1	C5	1.499369
N1	C2	1.501512
C2	H22	1.091734
C2	H21	1.090975
C2	C3	1.524994
C3	C10	1.524830
C3	H23	1.095664
C3	C9	1.536687
C4	H24	1.091361
C4	C6	1.515579
C4	H25	1.088357
C5	C7	1.516995
C5	H26	1.089623
C5	H27	1.091458
C6	H29	1.090472
C6	C8	1.522855
C6	H28	1.094823
C7	H30	1.090442
C7	H31	1.094593
C7	C8	1.522796
C8	H33	1.093502
C8	H32	1.089563
C9	C11	1.503805
C9	H34	1.094326
C9	H35	1.092775
C10	H36	1.094332
C10	H37	1.089130
C10	H38	1.091171
C11	C15	1.393798
C11	C14	1.386895
C12	C13	1.524131
C12	C19	1.528493
C12	C20	1.534940
C12	C18	1.534359
C13	C16	1.390008
C13	C17	1.397770
C14	H39	1.084626
C14	C16	1.390570
C15	H40	1.085099
C15	C17	1.382183
C16	H41	1.080964
C17	H42	1.082868
C18	H45	1.090582
C18	H44	1.091267
C18	H43	1.091073
C19	H46	1.091667
C19	H48	1.091079
C19	H47	1.090275
C20	H51	1.090485
C20	H49	1.091248
C20	H50	1.090531

Total SCF energy

	Value	Units
Total Energy	-797.92660248	Eh
Nuclear Repulsion	1613.96051827	Eh
Electronic Energy	-2411.88712075	Eh
One Electron Energy	-4263.20660404	Eh
Two Electron Energy	1851.31948329	Eh
Potential Energy	-1591.81236917	Eh
Kinetic Energy	793.88576669	Eh
Virial Ratio	2.00508995

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.60817	-4.42781	-1.81964
y	7.62554	-3.37761	4.24793
z	1.47679	-1.53278	-0.05599
μ [Debye]			11.74716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.92660248	Eh
Dispersion correction	-0.02486474	Eh
Final Single Point Energy	-797.95146722	Eh
Nuclear Repulsion	1613.96051827	Eh

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