fenpropidin_CONF3_gas

Title:	fenpropidin_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437597
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_CONF3_gas
N	1.952966	-1.009821	-0.310359
C	3.183925	-0.258243	-0.352618
C	3.139896	1.066769	0.410847
C	1.775702	-1.897564	-1.438503
C	1.741615	-1.689070	0.948815
C	0.373222	-2.486981	-1.451653
C	0.343754	-2.282913	1.029319
C	0.079981	-3.213871	-0.146409
C	2.131024	2.058027	-0.187239
C	4.532703	1.689456	0.422219
C	0.683650	1.665687	-0.078546
C	-3.480321	0.406928	0.218223
C	-2.035710	0.888213	0.141718
C	-0.079138	1.379566	-1.204858
C	0.051512	1.593279	1.154312
C	-1.403688	0.998947	-1.097469
C	-1.278341	1.207610	1.263905
C	-3.557002	-1.020119	-0.342053
C	-4.381820	1.331226	-0.608999
C	-4.009723	0.388111	1.651636
H	3.407269	-0.027021	-1.400182
H	4.041505	-0.854327	0.010820
H	2.856207	0.874155	1.451575
H	2.517516	-2.719614	-1.439956
H	1.940610	-1.328410	-2.357213
H	1.874992	-0.978913	1.767577
H	2.492008	-2.489465	1.102448
H	-0.345417	-1.673455	-1.584455
H	0.267681	-3.160329	-2.305698
H	0.228853	-2.811897	1.978563
H	-0.381558	-1.464802	1.022877
H	-0.950956	-3.575916	-0.129759
H	0.722312	-4.098028	-0.066785
H	2.386984	2.225418	-1.239075
H	2.271746	3.024726	0.307804
H	4.874197	1.913419	-0.591456
H	5.266665	1.021386	0.875112
H	4.547565	2.624168	0.984255
H	0.378977	1.435335	-2.185670
H	0.604372	1.834232	2.055915
H	-1.950063	0.771793	-2.005494
H	-1.716436	1.157084	2.251569
H	-4.578482	-1.403155	-0.291011
H	-3.241338	-1.065544	-1.385145
H	-2.914346	-1.697716	0.223423
H	-5.419913	0.994437	-0.565317
H	-4.344867	2.354679	-0.233219
H	-4.092704	1.356303	-1.660106
H	-5.044075	0.040947	1.660516
H	-3.437569	-0.285027	2.292456
H	-3.996372	1.380924	2.104951

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	1.442884
N1	C4	1.446450
N1	C5	1.446225
C2	H21	1.095781
C2	H22	1.105824
C2	C3	1.529861
C3	C10	1.525706
C3	H23	1.095762
C3	C9	1.535618
C4	H25	1.093233
C4	C6	1.521360
C4	H24	1.107274
C5	H26	1.092009
C5	C7	1.520903
C5	H27	1.107847
C6	H29	1.092671
C6	H28	1.093573
C6	C8	1.522505
C7	H31	1.093355
C7	H30	1.092744
C7	C8	1.522693
C8	H32	1.092788
C8	H33	1.095748
C9	H35	1.095161
C9	C11	1.503541
C9	H34	1.095397
C10	H38	1.090776
C10	H37	1.090931
C10	H36	1.092847
C11	C15	1.387364
C11	C14	1.390068
C12	C13	1.524595
C12	C19	1.533403
C12	C18	1.535009
C12	C20	1.528167
C13	C17	1.391016
C13	C16	1.395456
C14	C16	1.382330
C14	H39	1.083961
C15	C17	1.388978
C15	H40	1.084712
C16	H41	1.083805
C17	H42	1.081647
C18	H45	1.091745
C18	H44	1.090756
C18	H43	1.092128
C19	H47	1.090886
C19	H48	1.090432
C19	H46	1.092233
C20	H50	1.091387
C20	H49	1.091094
C20	H51	1.091490

Total SCF energy

	Value	Units
Total Energy	-797.52600414	Eh
Nuclear Repulsion	1701.24157686	Eh
Electronic Energy	-2498.76758100	Eh
One Electron Energy	-4457.67365770	Eh
Two Electron Energy	1958.90607670	Eh
Potential Energy	-1591.06054788	Eh
Kinetic Energy	793.53454374	Eh
Virial Ratio	2.00502998
Dispersion correction	-0.029423876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.54404	1.68455	0.14050
y	-6.33747	6.19450	-0.14297
z	0.57526	-0.55436	0.02091
μ [Debye]			0.51228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.52600414	Eh
Final Single Point Energy	-797.55542801
Nuclear Repulsion	1701.24157686	Eh
Dispersion correction	-0.029423876	Eh

Report data

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