pentuflen_CONF22_octanol

Title:	pentuflen_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/218024
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24FN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
pentuflen_CONF22_octanol
F	-1.867791	1.466964	1.238611
O	-0.822734	-2.092322	-1.027223
N	0.062301	-0.783280	0.600291
N	-3.948031	0.639854	0.745094
N	-4.525288	-0.431319	0.173166
C	2.003287	1.358700	0.584959
C	2.759039	2.282586	-0.374842
C	2.635458	1.945829	-1.861560
C	2.382973	-0.098717	0.435338
C	2.202151	1.810066	2.033333
C	1.183513	1.909048	-2.325200
C	3.437365	2.947155	-2.685696
C	1.422982	-1.118859	0.430799
C	3.723939	-0.467957	0.339082
C	1.805326	-2.453266	0.303828
C	4.108277	-1.791416	0.203076
C	3.142385	-2.787551	0.178689
C	-0.965778	-1.251695	-0.154494
C	-2.283478	-0.677228	0.138593
C	-3.547877	-1.225512	-0.204080
C	-2.628985	0.513477	0.736791
C	-3.840798	-2.518143	-0.875176
C	-4.730795	1.741209	1.255310
H	0.940744	1.466423	0.354738
H	3.818786	2.315959	-0.100093
H	2.383236	3.299711	-0.213623
H	3.067449	0.953386	-2.031461
H	3.251575	1.746324	2.328047
H	1.880999	2.845032	2.165744
H	1.629768	1.196576	2.732339
H	0.671111	2.849647	-2.104633
H	1.120147	1.746316	-3.402969
H	0.615873	1.105640	-1.851942
H	3.409828	2.701914	-3.749226
H	4.486390	2.967034	-2.382144
H	3.043647	3.960782	-2.572514
H	4.489301	0.298416	0.357127
H	1.059575	-3.234832	0.321944
H	-0.150842	-0.143697	1.348554
H	5.157414	-2.043547	0.118660
H	3.427634	-3.826536	0.077018
H	-3.469941	-2.530209	-1.899503
H	-3.375758	-3.354747	-0.353707
H	-4.916388	-2.687714	-0.899389
H	-5.777375	1.495781	1.106563
H	-4.551583	1.886935	2.318736
H	-4.505704	2.661323	0.719296

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C21	1.319234
O2	C18	1.220152
N3	C13	1.411663
N3	C18	1.358698
N3	H39	1.007171
N4	C23	1.444307
N4	N5	1.344522
N4	C21	1.325112
N5	C20	1.314682
C6	C7	1.531648
C6	C10	1.530054
C6	C9	1.513477
C6	H24	1.092522
C7	C8	1.529382
C7	H26	1.096249
C7	H25	1.095292
C8	C12	1.524765
C8	C11	1.524618
C8	H27	1.095639
C9	C13	1.400819
C9	C14	1.394200
C10	H30	1.092063
C10	H28	1.091884
C10	H29	1.091708
C11	H31	1.093587
C11	H32	1.091826
C11	H33	1.091628
C12	H36	1.093281
C12	H35	1.092242
C12	H34	1.091786
C13	C15	1.393898
C14	C16	1.384831
C14	H37	1.083251
C15	C17	1.383883
C15	H38	1.080425
C16	C17	1.387742
C16	H40	1.082305
C17	H41	1.082217
C18	C19	1.467053
C19	C20	1.420121
C19	C21	1.376588
C20	C22	1.485620
C22	H43	1.089999
C22	H42	1.089461
C22	H44	1.089144
C23	H47	1.088387
C23	H46	1.088222
C23	H45	1.085214

Solvation input


CPCM Dielectric	-0.02662536Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1039.82244243	Eh
Nuclear Repulsion	1991.80395553	Eh
Electronic Energy	-3031.62639796	Eh
One Electron Energy	-5372.14023454	Eh
Two Electron Energy	2340.51383658	Eh
Potential Energy	-2075.09601334	Eh
Kinetic Energy	1035.27357090	Eh
Virial Ratio	2.00439388
Dispersion correction	-0.023548502	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.92668	-17.99151	-0.06483
y	14.81006	-12.82948	1.98058
z	-8.19942	9.87562	1.67620
μ [Debye]			6.59720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1039.82244243	Eh
CPCM Dielectric	-0.02662536	Eh
Nuclear Repulsion	1991.80395553	Eh
Dispersion correction	-0.023548502	Eh

Report data

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