fenpropidin_CONF63_gas

Title:	fenpropidin_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437593
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_CONF63_gas
N	2.608471	-1.679926	-0.278561
C	2.095796	-0.355807	-0.570322
C	2.306099	0.631240	0.578277
C	1.713483	-2.441997	0.569986
C	2.959037	-2.422481	-1.472250
C	2.351132	-3.751421	1.008854
C	3.650883	-3.730973	-1.119417
C	2.777640	-4.574193	-0.199802
C	1.617000	1.969945	0.280305
C	3.789483	0.835707	0.854586
C	0.119902	1.876893	0.180286
C	-4.219860	1.494144	-0.042448
C	-2.703545	1.644716	0.009477
C	-0.550469	2.077978	-1.016501
C	-0.649806	1.564657	1.299304
C	-1.933206	1.966600	-1.101071
C	-2.024403	1.449245	1.213974
C	-4.598426	0.061428	0.354502
C	-4.782511	1.766089	-1.437580
C	-4.867065	2.483196	0.935634
H	1.030510	-0.388196	-0.852083
H	2.630125	0.032452	-1.444490
H	1.845538	0.221213	1.484284
H	0.758742	-2.655832	0.053328
H	1.458386	-1.848473	1.449863
H	3.627198	-1.807516	-2.080098
H	2.072332	-2.637472	-2.098096
H	3.221849	-3.530858	1.632415
H	1.645738	-4.310024	1.628267
H	3.889172	-4.276409	-2.035461
H	4.598746	-3.505284	-0.623162
H	3.303422	-5.479165	0.112047
H	1.887218	-4.902551	-0.746654
H	2.024476	2.386624	-0.646647
H	1.883345	2.679279	1.069972
H	4.281977	-0.117451	1.039634
H	3.948271	1.478054	1.722178
H	4.284777	1.306795	0.001695
H	0.014199	2.325785	-1.908002
H	-0.165209	1.410145	2.256959
H	-2.400538	2.136142	-2.061296
H	-2.577660	1.202188	2.112166
H	-5.681676	-0.072719	0.320868
H	-4.148346	-0.665313	-0.323086
H	-4.269530	-0.182858	1.364953
H	-5.866950	1.646381	-1.428769
H	-4.570451	2.782560	-1.773251
H	-4.387528	1.072822	-2.181934
H	-5.954877	2.390482	0.910189
H	-4.549753	2.310231	1.964268
H	-4.611507	3.512462	0.680674

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	1.449569
N1	C5	1.448854
N1	C4	1.449754
C2	C3	1.528976
C2	H22	1.095638
C2	H21	1.102394
C3	C10	1.522689
C3	H23	1.095941
C3	C9	1.534854
C4	H25	1.091572
C4	C6	1.521116
C4	H24	1.106432
C5	H26	1.092749
C5	C7	1.521609
C5	H27	1.106413
C6	C8	1.523060
C6	H28	1.093446
C6	H29	1.092378
C7	C8	1.522913
C7	H31	1.093457
C7	H30	1.092437
C8	H32	1.092095
C8	H33	1.095316
C9	H34	1.094942
C9	H35	1.094380
C9	C11	1.503318
C10	H37	1.091118
C10	H36	1.088716
C10	H38	1.093006
C11	C14	1.386410
C11	C15	1.393608
C12	C13	1.524657
C12	C18	1.534131
C12	C20	1.534191
C12	C19	1.528700
C13	C16	1.389370
C13	C17	1.396516
C14	H39	1.083989
C14	C16	1.389791
C15	C17	1.382070
C15	H40	1.084348
C16	H41	1.081284
C17	H42	1.083457
C18	H45	1.090348
C18	H44	1.090802
C18	H43	1.092043
C19	H47	1.091264
C19	H46	1.091062
C19	H48	1.091189
C20	H51	1.090735
C20	H49	1.092052
C20	H50	1.090271

Total SCF energy

	Value	Units
Total Energy	-797.53001314	Eh
Nuclear Repulsion	1581.43940214	Eh
Electronic Energy	-2378.96941528	Eh
One Electron Energy	-4217.79836594	Eh
Two Electron Energy	1838.82895066	Eh
Potential Energy	-1591.06260920	Eh
Kinetic Energy	793.53259606	Eh
Virial Ratio	2.00503750
Dispersion correction	-0.023539600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75109	0.54204	-0.20905
y	-6.97871	6.84184	-0.13687
z	-0.33451	0.26518	-0.06934
μ [Debye]			0.65911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.53001314	Eh
Final Single Point Energy	-797.55355274
Nuclear Repulsion	1581.43940214	Eh
Dispersion correction	-0.023539600	Eh

Report data

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