fenpropidin_CONF26_gas

Title:	fenpropidin_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437599
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_CONF26_gas
N	3.061031	-1.775775	-0.050003
C	3.285492	-0.346827	-0.083243
C	2.013815	0.484764	0.097061
C	4.138559	-2.528309	-0.659645
C	2.754461	-2.273484	1.275880
C	3.772520	-3.999599	-0.789636
C	2.329164	-3.733475	1.228542
C	3.401544	-4.587454	0.565783
C	0.975470	0.123599	-0.973326
C	2.357964	1.968189	0.077513
C	-0.390958	0.672049	-0.682112
C	-4.336770	2.286465	0.245160
C	-2.963366	1.700643	-0.063395
C	-1.216802	0.048929	0.245024
C	-0.876207	1.822087	-1.296728
C	-2.474209	0.550425	0.548249
C	-2.130961	2.323329	-0.993230
C	-4.163196	3.690241	0.839843
C	-5.116376	1.435244	1.247344
C	-5.161689	2.376106	-1.045602
H	3.713547	-0.097533	-1.060401
H	4.033463	-0.030014	0.665902
H	1.577767	0.264321	1.077666
H	5.078821	-2.436609	-0.083913
H	4.337318	-2.110322	-1.649360
H	1.947706	-1.678599	1.707158
H	3.621331	-2.163914	1.955111
H	2.925727	-4.091818	-1.475463
H	4.607320	-4.546268	-1.233977
H	2.121679	-4.086663	2.241050
H	1.395348	-3.808990	0.664156
H	3.062684	-5.620238	0.459429
H	4.289963	-4.615867	1.206053
H	0.927761	-0.964687	-1.051715
H	1.327078	0.486814	-1.945019
H	3.081485	2.219094	0.854809
H	1.473849	2.584372	0.240415
H	2.791796	2.258151	-0.882957
H	-0.876189	-0.855776	0.737123
H	-0.263237	2.333269	-2.030224
H	-3.074911	0.018370	1.273059
H	-2.463434	3.221558	-1.499862
H	-3.651962	4.364294	0.151709
H	-5.134291	4.132710	1.072330
H	-3.580132	3.656551	1.761238
H	-4.604564	1.360076	2.208181
H	-6.092049	1.885719	1.435693
H	-5.291677	0.424167	0.875873
H	-6.150204	2.792145	-0.840199
H	-4.689362	3.014820	-1.792352
H	-5.298645	1.391217	-1.493895

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	1.446852
N1	C4	1.448806
N1	C5	1.449022
C2	C3	1.530103
C2	H21	1.095544
C2	H22	1.105011
C3	H23	1.095591
C3	C10	1.522948
C3	C9	1.534382
C4	H24	1.106331
C4	C6	1.521702
C4	H25	1.092591
C5	H27	1.106718
C5	C7	1.521411
C5	H26	1.091211
C6	C8	1.523272
C6	H28	1.093582
C6	H29	1.092326
C7	C8	1.522671
C7	H31	1.093730
C7	H30	1.092229
C8	H33	1.095464
C8	H32	1.092145
C9	H35	1.095327
C9	C11	1.500909
C9	H34	1.092148
C10	H38	1.093065
C10	H36	1.091158
C10	H37	1.089898
C11	C15	1.391333
C11	C14	1.389200
C12	C18	1.534393
C12	C20	1.534468
C12	C13	1.524674
C12	C19	1.528638
C13	C16	1.391540
C13	C17	1.394715
C14	C16	1.387269
C14	H39	1.084744
C15	H40	1.084000
C15	C17	1.384833
C16	H41	1.081330
C17	H42	1.083526
C18	H43	1.090521
C18	H45	1.090902
C18	H44	1.092179
C19	H46	1.091242
C19	H48	1.091328
C19	H47	1.091027
C20	H49	1.091989
C20	H50	1.090268
C20	H51	1.090747

Total SCF energy

	Value	Units
Total Energy	-797.53031560	Eh
Nuclear Repulsion	1565.59881330	Eh
Electronic Energy	-2363.12912890	Eh
One Electron Energy	-4186.11916780	Eh
Two Electron Energy	1822.99003889	Eh
Potential Energy	-1591.05973362	Eh
Kinetic Energy	793.52941802	Eh
Virial Ratio	2.00504190
Dispersion correction	-0.023565182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.26365	-1.06002	0.20363
y	-0.51711	0.42947	-0.08764
z	3.29877	-3.15519	0.14357
μ [Debye]			0.67134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.5303156	Eh
Final Single Point Energy	-797.55388078
Nuclear Repulsion	1565.5988133	Eh
Dispersion correction	-0.023565182	Eh

Report data

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