fenpropidin_CONF31_octanol

Title:	fenpropidin_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437575
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_CONF31_octanol
N	2.998306	-1.781897	-0.061006
C	3.295912	-0.363482	-0.113528
C	2.066303	0.528579	0.067098
C	4.032794	-2.587239	-0.686034
C	2.729880	-2.242571	1.290256
C	3.619806	-4.049863	-0.763414
C	2.259474	-3.688882	1.299134
C	3.277153	-4.593555	0.617539
C	1.052857	0.290529	-1.061421
C	2.487817	1.989428	0.144183
C	-0.325403	0.790560	-0.738857
C	-4.331355	2.215175	0.251687
C	-2.932467	1.701551	-0.071927
C	-1.149095	0.068208	0.118472
C	-0.828593	1.981957	-1.255506
C	-2.423094	0.512383	0.445540
C	-2.101864	2.425458	-0.929573
C	-4.228070	3.590764	0.922004
C	-5.086495	1.279924	1.195035
C	-5.138820	2.341494	-1.046133
H	3.734425	-0.144070	-1.093024
H	4.060097	-0.081695	0.632061
H	1.582406	0.274633	1.016319
H	4.993153	-2.509992	-0.144018
H	4.212659	-2.202762	-1.693052
H	1.961684	-1.613093	1.742372
H	3.627486	-2.144796	1.928824
H	2.750476	-4.141169	-1.422186
H	4.425620	-4.629979	-1.219379
H	2.086697	-4.005746	2.330297
H	1.297372	-3.754711	0.781271
H	2.900300	-5.616864	0.547443
H	4.186934	-4.637425	1.226527
H	1.004590	-0.782613	-1.260140
H	1.419288	0.764064	-1.977925
H	3.163638	2.164908	0.983411
H	1.629015	2.649407	0.277485
H	3.003751	2.301767	-0.767646
H	-0.794471	-0.867846	0.537017
H	-0.218622	2.571936	-1.930537
H	-3.018676	-0.096320	1.112714
H	-2.449472	3.356437	-1.362162
H	-5.222209	3.974381	1.163135
H	-3.659358	3.536894	1.852653
H	-3.742607	4.327338	0.279770
H	-4.582234	1.167104	2.156882
H	-6.080163	1.684047	1.397223
H	-5.223733	0.284309	0.768451
H	-6.146704	2.706895	-0.836164
H	-4.680302	3.038303	-1.749531
H	-5.234802	1.377277	-1.549430

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	1.450251
N1	C4	1.452378
N1	C5	1.452647
C2	H21	1.095376
C2	C3	1.529816
C2	H22	1.104213
C3	C10	1.522398
C3	H23	1.095292
C3	C9	1.535349
C4	H25	1.092822
C4	C6	1.521780
C4	H24	1.105458
C5	H27	1.105905
C5	C7	1.520913
C5	H26	1.091227
C6	H28	1.094556
C6	H29	1.092600
C6	C8	1.523169
C7	H31	1.094603
C7	H30	1.092498
C7	C8	1.522720
C8	H32	1.092746
C8	H33	1.095670
C9	C11	1.501226
C9	H34	1.092453
C9	H35	1.094754
C10	H36	1.091710
C10	H37	1.091276
C10	H38	1.093241
C11	C14	1.391141
C11	C15	1.392678
C12	C13	1.524934
C12	C18	1.533701
C12	C20	1.533719
C12	C19	1.528017
C13	C17	1.396245
C13	C16	1.393325
C14	H39	1.084959
C14	C16	1.388286
C15	C17	1.387135
C15	H40	1.084346
C16	H41	1.081831
C17	H42	1.083830
C18	H45	1.091183
C18	H44	1.091990
C18	H43	1.092528
C19	H46	1.091859
C19	H47	1.091591
C19	H48	1.091814
C20	H49	1.092445
C20	H50	1.091123
C20	H51	1.091895

Solvation input


CPCM Dielectric	-0.01076820Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-797.54703883	Eh
Nuclear Repulsion	1565.17387458	Eh
Electronic Energy	-2362.72091341	Eh
One Electron Energy	-4185.79466491	Eh
Two Electron Energy	1823.07375150	Eh
Potential Energy	-1591.04697562	Eh
Kinetic Energy	793.49993679	Eh
Virial Ratio	2.00510032
Dispersion correction	-0.023464488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.12566	-0.81234	0.31332
y	-1.02541	0.99114	-0.03427
z	3.59193	-3.34985	0.24208
μ [Debye]			1.01017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.54703883	Eh
Final Single Point Energy	-797.57050332
CPCM Dielectric	-0.0107682	Eh
Nuclear Repulsion	1565.17387458	Eh
Dispersion correction	-0.023464488	Eh

Report data

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