fenpropidin_CONF14_gas

Title:	fenpropidin_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437604
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_CONF14_gas
N	1.940655	-1.021731	-0.110414
C	3.163554	-0.280928	-0.300684
C	3.143683	1.122538	0.308244
C	1.685886	-2.005483	-1.138598
C	1.808929	-1.575095	1.218450
C	0.285809	-2.585079	-1.002527
C	0.417120	-2.145799	1.443895
C	0.080019	-3.183679	0.382437
C	2.138358	2.051310	-0.387059
C	4.541793	1.729025	0.237603
C	0.692065	1.654158	-0.282488
C	-3.474231	0.398248	0.048730
C	-2.036476	0.893876	-0.077989
C	-0.046653	1.303726	-1.402966
C	0.032870	1.650592	0.941183
C	-1.377715	0.928877	-1.304213
C	-1.295787	1.272307	1.041959
C	-4.261153	0.602562	-1.249042
C	-4.223579	1.132278	1.165922
C	-3.438004	-1.101682	0.373538
H	3.337770	-0.173661	-1.377000
H	4.040208	-0.829940	0.089800
H	2.868290	1.048597	1.366252
H	2.426085	-2.828558	-1.119197
H	1.783939	-1.519872	-2.112909
H	1.996363	-0.789929	1.953926
H	2.565403	-2.362843	1.403254
H	-0.438449	-1.781879	-1.164706
H	0.124272	-3.335834	-1.779837
H	0.358801	-2.578510	2.445584
H	-0.305869	-1.327141	1.397722
H	-0.947128	-3.536461	0.501252
H	0.727779	-4.058931	0.504022
H	2.416024	2.136669	-1.443152
H	2.259992	3.055809	0.032081
H	5.271389	1.114013	0.766170
H	4.567662	2.725290	0.680693
H	4.879606	1.822603	-0.797338
H	0.429201	1.308057	-2.377006
H	0.565766	1.942415	1.839647
H	-1.898770	0.656929	-2.212344
H	-1.754750	1.277043	2.022006
H	-5.299986	0.300300	-1.106373
H	-4.258369	1.648587	-1.559689
H	-3.871404	0.005432	-2.073884
H	-4.220928	2.211377	1.005738
H	-5.263250	0.801851	1.198972
H	-3.801573	0.938983	2.152143
H	-4.448553	-1.505229	0.471741
H	-2.927190	-1.662328	-0.411367
H	-2.909073	-1.291830	1.309089

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	C4	1.445627
N1	C2	1.442385
N1	C5	1.445491
C2	H21	1.095588
C2	H22	1.105628
C2	C3	1.530002
C3	C10	1.525624
C3	H23	1.095760
C3	C9	1.535168
C4	C6	1.521401
C4	H24	1.107124
C4	H25	1.093030
C5	H26	1.092036
C5	H27	1.107679
C5	C7	1.521072
C6	H28	1.093610
C6	H29	1.092675
C6	C8	1.522760
C7	H30	1.092713
C7	H31	1.093182
C7	C8	1.522342
C8	H32	1.092521
C8	H33	1.095647
C9	H35	1.095213
C9	C11	1.503472
C9	H34	1.095316
C10	H37	1.090661
C10	H36	1.090841
C10	H38	1.092693
C11	C15	1.389936
C11	C14	1.387075
C12	C18	1.531405
C12	C20	1.535123
C12	C13	1.526055
C12	C19	1.532462
C13	C16	1.392414
C13	C17	1.395032
C14	C16	1.386359
C14	H39	1.084071
C15	C17	1.385130
C15	H40	1.084609
C16	H41	1.081737
C17	H42	1.082202
C18	H44	1.091182
C18	H43	1.091279
C18	H45	1.090336
C19	H46	1.090926
C19	H48	1.089993
C19	H47	1.091417
C20	H51	1.091412
C20	H49	1.092567
C20	H50	1.091481

Total SCF energy

	Value	Units
Total Energy	-797.52484418	Eh
Nuclear Repulsion	1702.95568028	Eh
Electronic Energy	-2500.48052446	Eh
One Electron Energy	-4461.11068836	Eh
Two Electron Energy	1960.63016391	Eh
Potential Energy	-1591.06385526	Eh
Kinetic Energy	793.53901109	Eh
Virial Ratio	2.00502286
Dispersion correction	-0.029660660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.55146	1.68025	0.12879
y	-6.33708	6.19614	-0.14094
z	1.47688	-1.42953	0.04735
μ [Debye]			0.49999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.52484418	Eh
Final Single Point Energy	-797.55450484
Nuclear Repulsion	1702.95568028	Eh
Dispersion correction	-0.029660660	Eh

Report data

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