fenpropidin_CONF10_gas

Title:	fenpropidin_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437606
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H31N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
fenpropidin_CONF10_gas
N	2.044373	-1.054479	-0.308869
C	3.265170	-0.292448	-0.225067
C	3.111342	1.078146	0.436403
C	2.066505	-2.063947	-1.344564
C	1.622171	-1.601503	0.962329
C	0.686484	-2.675994	-1.536232
C	0.229844	-2.205059	0.866504
C	0.169302	-3.260438	-0.228682
C	2.099795	1.972573	-0.294835
C	4.473987	1.763513	0.485570
C	0.651841	1.585237	-0.166238
C	-3.548239	0.486489	0.265896
C	-2.088971	0.889967	0.084894
C	0.009446	1.613115	1.067933
C	-0.107413	1.224906	-1.268945
C	-1.325267	1.267064	1.190378
C	-1.447586	0.886466	-1.149371
C	-3.613725	-0.766460	1.149103
C	-4.231790	0.169612	-1.064366
C	-4.320583	1.628519	0.938839
H	3.629265	-0.124924	-1.245021
H	4.067669	-0.851350	0.291970
H	2.774461	0.946731	1.470623
H	2.794224	-2.868557	-1.123645
H	2.392979	-1.597263	-2.277690
H	1.612946	-0.808069	1.711427
H	2.335039	-2.368248	1.323394
H	0.003242	-1.895456	-1.882056
H	0.730271	-3.440691	-2.315409
H	-0.048458	-2.632107	1.833052
H	-0.480561	-1.403371	0.650625
H	-0.850385	-3.633890	-0.349246
H	0.785050	-4.121218	0.055313
H	2.372712	2.016778	-1.354289
H	2.217170	2.994039	0.082781
H	5.211747	1.151115	1.005954
H	4.418998	2.722644	1.001747
H	4.855966	1.954587	-0.520139
H	0.559383	1.911408	1.954021
H	0.359120	1.192650	-2.246453
H	-1.775893	1.294489	2.175395
H	-1.986419	0.610507	-2.045584
H	-3.078430	-1.599013	0.689169
H	-3.171829	-0.595229	2.131336
H	-4.649491	-1.077116	1.303264
H	-4.230664	1.027273	-1.739266
H	-3.759628	-0.668683	-1.579453
H	-5.273220	-0.105025	-0.889477
H	-3.923595	1.867264	1.925691
H	-4.278263	2.537907	0.337951
H	-5.370954	1.358701	1.067913

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	1.441548
N1	C4	1.446437
N1	C5	1.446870
C2	H21	1.095872
C2	H22	1.106211
C2	C3	1.529619
C3	H23	1.095614
C3	C10	1.526089
C3	C9	1.535557
C4	H25	1.093208
C4	H24	1.107148
C4	C6	1.521774
C5	C7	1.520538
C5	H27	1.107451
C5	H26	1.091224
C6	H29	1.092610
C6	H28	1.093459
C6	C8	1.522741
C7	H31	1.092695
C7	H30	1.092720
C7	C8	1.522144
C8	H32	1.092595
C8	H33	1.095783
C9	H35	1.095337
C9	C11	1.504373
C9	H34	1.094934
C10	H37	1.090594
C10	H36	1.090927
C10	H38	1.092643
C11	C15	1.386459
C11	C14	1.391627
C12	C20	1.534145
C12	C13	1.524801
C12	C19	1.528807
C12	C18	1.534348
C13	C17	1.390970
C13	C16	1.395543
C14	C16	1.384270
C14	H39	1.084694
C15	C17	1.387409
C15	H40	1.083612
C16	H41	1.083547
C17	H42	1.081523
C18	H44	1.090584
C18	H45	1.092284
C18	H43	1.091432
C19	H48	1.091141
C19	H47	1.091325
C19	H46	1.091363
C20	H49	1.090172
C20	H51	1.092127
C20	H50	1.090800

Total SCF energy

	Value	Units
Total Energy	-797.52640655	Eh
Nuclear Repulsion	1693.74296548	Eh
Electronic Energy	-2491.26937203	Eh
One Electron Energy	-4442.67172784	Eh
Two Electron Energy	1951.40235581	Eh
Potential Energy	-1591.06524069	Eh
Kinetic Energy	793.53883415	Eh
Virial Ratio	2.00502505
Dispersion correction	-0.028821307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.55960	1.69067	0.13107
y	-5.76168	5.64265	-0.11903
z	1.44169	-1.38848	0.05320
μ [Debye]			0.46990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.52640655	Eh
Final Single Point Energy	-797.55522785
Nuclear Repulsion	1693.74296548	Eh
Dispersion correction	-0.028821307	Eh

Report data

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