fenpropidin_CONF254_gas

Title:	fenpropidin_CONF254_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465535
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_CONF254_gas
N	-1.358447	2.799023	-0.302628
C	-1.433470	1.317404	-0.523202
C	-2.381400	0.586481	0.419008
C	-0.812471	3.160759	1.046102
C	-0.580811	3.467814	-1.397646
C	-0.785909	4.664747	1.244460
C	-0.554618	4.973486	-1.220708
C	-0.001859	5.363584	0.143033
C	-2.411432	-0.896742	0.010944
C	-3.785616	1.181794	0.405290
C	-1.056111	-1.548316	0.019198
C	2.879543	-3.420043	0.023106
C	1.512288	-2.746119	0.050008
C	-0.390619	-1.852755	-1.164330
C	-0.416192	-1.846718	1.215119
C	0.864733	-2.436343	-1.146623
C	0.841198	-2.434298	1.229453
C	3.875381	-2.520633	-0.720686
C	2.760359	-4.766346	-0.704047
C	3.424783	-3.681299	1.426945
H	-0.416477	0.932161	-0.441266
H	-1.759558	1.179931	-1.557059
H	-1.982016	0.627773	1.437302
H	0.188217	2.727414	1.097700
H	-1.430434	2.671473	1.796013
H	-1.039292	3.177627	-2.342680
H	0.423943	3.042600	-1.366447
H	-1.809507	5.050976	1.286665
H	-0.349526	4.862283	2.224235
H	0.050417	5.392651	-2.025530
H	-1.561588	5.381282	-1.355379
H	-0.049483	6.444175	0.273976
H	1.054877	5.088938	0.207771
H	-2.867677	-0.988698	-0.979728
H	-3.081635	-1.416070	0.700157
H	-3.837819	2.189299	0.828880
H	-4.462276	0.576085	1.006629
H	-4.199135	1.214304	-0.605286
H	-0.868429	-1.655108	-2.117836
H	-0.912038	-1.644898	2.158705
H	1.338161	-2.669441	-2.092197
H	1.287734	-2.663556	2.186861
H	4.860131	-2.989390	-0.752607
H	3.573327	-2.333985	-1.751967
H	3.983751	-1.554979	-0.224365
H	2.429509	-4.651622	-1.736779
H	3.727148	-5.271919	-0.726964
H	2.051140	-5.424919	-0.201410
H	4.402849	-4.158204	1.358682
H	3.556260	-2.760590	1.998436
H	2.781659	-4.351107	2.000088
H	-2.313870	3.161479	-0.347485

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	1.499338
N1	H52	1.022849
N1	C2	1.499825
N1	C5	1.500354
C2	H22	1.092745
C2	H21	1.090596
C2	C3	1.523345
C3	C10	1.525257
C3	H23	1.094594
C3	C9	1.538626
C4	H25	1.087955
C4	C6	1.517245
C4	H24	1.091708
C5	H26	1.089726
C5	C7	1.516259
C5	H27	1.091472
C6	H28	1.094855
C6	C8	1.521923
C6	H29	1.090601
C7	H31	1.094725
C7	C8	1.522337
C7	H30	1.090644
C8	H32	1.089537
C8	H33	1.093761
C9	C11	1.503832
C9	H34	1.094553
C9	H35	1.092652
C10	H38	1.092391
C10	H37	1.089202
C10	H36	1.094175
C11	C14	1.391510
C11	C15	1.388801
C12	C20	1.528498
C12	C13	1.524560
C12	C19	1.534760
C12	C18	1.534229
C13	C16	1.395426
C13	C17	1.392367
C14	C16	1.384484
C14	H39	1.084684
C15	H40	1.084873
C15	C17	1.387979
C16	H41	1.082857
C17	H42	1.081011
C18	H44	1.090695
C18	H45	1.091131
C18	H43	1.091093
C19	H47	1.091243
C19	H46	1.090486
C19	H48	1.090575
C20	H50	1.091601
C20	H49	1.090280
C20	H51	1.091212

Total SCF energy

	Value	Units
Total Energy	-797.92653481	Eh
Nuclear Repulsion	1601.35039698	Eh
Electronic Energy	-2399.27693179	Eh
One Electron Energy	-4238.10855291	Eh
Two Electron Energy	1838.83162112	Eh
Potential Energy	-1591.80740270	Eh
Kinetic Energy	793.88086789	Eh
Virial Ratio	2.00509606

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.33230	-4.16349	-1.83119
y	7.84305	-3.32814	4.51491
z	-0.05702	-0.20710	-0.26413
μ [Debye]			12.40216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.92653481	Eh
Dispersion correction	-0.02460416	Eh
Final Single Point Energy	-797.95113896	Eh
Nuclear Repulsion	1601.35039698	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License