fenpropidin_CONF25_gas

Title:	fenpropidin_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437600
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_CONF25_gas
N	2.200881	-1.579495	0.053122
C	2.322815	-0.486842	-0.889600
C	2.670283	0.859906	-0.256122
C	1.477880	-2.703009	-0.510592
C	3.474165	-1.997744	0.605736
C	1.198740	-3.760118	0.546361
C	3.285384	-3.034921	1.703362
C	2.493899	-4.232035	1.193742
C	1.728744	1.220661	0.906540
C	2.700828	1.932672	-1.338652
C	0.272624	1.295482	0.539087
C	-3.936305	1.519198	-0.593393
C	-2.469719	1.413695	-0.189406
C	-0.553296	0.182949	0.644131
C	-0.302654	2.475061	0.073016
C	-1.893676	0.240506	0.286641
C	-1.638999	2.530807	-0.283438
C	-4.631489	2.574542	0.276619
C	-4.682183	0.195942	-0.421731
C	-4.028128	1.931414	-2.068577
H	1.361173	-0.379795	-1.400333
H	3.063704	-0.709647	-1.678834
H	3.678432	0.806475	0.169830
H	2.032168	-3.164312	-1.349575
H	0.535709	-2.334313	-0.924023
H	3.991763	-1.129168	1.017030
H	4.132985	-2.411401	-0.181244
H	0.540268	-3.333691	1.309152
H	0.662690	-4.597491	0.094158
H	4.262230	-3.347866	2.078788
H	2.754838	-2.571114	2.539719
H	2.288598	-4.933767	2.005037
H	3.091534	-4.776536	0.454821
H	2.050135	2.181501	1.319036
H	1.860071	0.483627	1.700654
H	2.977967	2.904326	-0.926689
H	1.729617	2.043015	-1.823855
H	3.429343	1.686785	-2.113128
H	-0.134733	-0.745560	1.013024
H	0.303595	3.370367	-0.005470
H	-2.488342	-0.656804	0.392676
H	-2.039483	3.473534	-0.637117
H	-4.176388	3.559466	0.169085
H	-5.683827	2.668469	-0.000325
H	-4.585203	2.304641	1.332522
H	-5.722701	0.314342	-0.728139
H	-4.253196	-0.599166	-1.033868
H	-4.686560	-0.140452	0.616459
H	-3.556103	2.896660	-2.254546
H	-3.539913	1.197526	-2.711400
H	-5.071232	2.011485	-2.381969

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	C5	1.449678
N1	C4	1.450099
N1	C2	1.448269
C2	C3	1.528319
C2	H21	1.094104
C2	H22	1.105192
C3	H23	1.095744
C3	C9	1.538968
C3	C10	1.524346
C4	H24	1.106313
C4	C6	1.520706
C4	H25	1.092954
C5	H26	1.091556
C5	C7	1.521893
C5	H27	1.106568
C6	H29	1.092259
C6	C8	1.522907
C6	H28	1.094201
C7	H31	1.093659
C7	H30	1.092295
C7	C8	1.522906
C8	H32	1.092143
C8	H33	1.095287
C9	H34	1.093919
C9	H35	1.091367
C9	C11	1.503631
C10	H36	1.091160
C10	H37	1.091260
C10	H38	1.091333
C11	C14	1.389571
C11	C15	1.392686
C12	C13	1.524864
C12	C20	1.534445
C12	C18	1.534260
C12	C19	1.528662
C13	C17	1.395305
C13	C16	1.390978
C14	H39	1.083239
C14	C16	1.388427
C15	H40	1.084099
C15	C17	1.384191
C16	H41	1.081682
C17	H42	1.083610
C18	H45	1.090835
C18	H44	1.092216
C18	H43	1.090301
C19	H46	1.091138
C19	H47	1.091301
C19	H48	1.091338
C20	H49	1.090455
C20	H51	1.092104
C20	H50	1.090948

Total SCF energy

	Value	Units
Total Energy	-797.53017174	Eh
Nuclear Repulsion	1621.74475458	Eh
Electronic Energy	-2419.27492633	Eh
One Electron Energy	-4298.50519818	Eh
Two Electron Energy	1879.23027185	Eh
Potential Energy	-1591.05614162	Eh
Kinetic Energy	793.52596988	Eh
Virial Ratio	2.00504609
Dispersion correction	-0.025493906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.04839	1.23483	0.18644
y	-3.67738	3.48014	-0.19724
z	-3.63742	3.51897	-0.11846
μ [Debye]			0.75271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.53017174	Eh
Final Single Point Energy	-797.55566565
Nuclear Repulsion	1621.74475458	Eh
Dispersion correction	-0.025493906	Eh

Report data

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