flumorph_E_CONF10_octanol

Title:	flumorph_E_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399181
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22FNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
flumorph_E_CONF10_octanol
F	1.955667	4.690791	-1.312546
O	4.891936	-1.808129	2.158246
O	2.518387	-1.042882	-1.834921
O	-4.336858	1.388535	1.136431
O	-5.625975	-0.703698	0.380614
N	3.016606	-2.129263	0.083697
C	2.692115	-2.539251	1.438017
C	4.441531	-2.178940	-0.191757
C	3.510683	-1.729517	2.430721
C	5.190814	-1.367711	0.850424
C	2.159490	-1.524703	-0.765775
C	-0.070241	-0.448125	-0.449817
C	0.722397	-1.527747	-0.377203
C	-1.528292	-0.556894	-0.247161
C	0.476843	0.907559	-0.689304
C	-2.229440	0.495236	0.359512
C	-2.236737	-1.678842	-0.650340
C	-3.593565	0.423168	0.563111
C	-0.059338	1.726557	-1.682385
C	1.515330	1.404555	0.095208
C	-4.301922	-0.726179	0.153504
C	-3.610747	-1.764225	-0.449006
C	0.440521	2.999344	-1.906466
C	2.024129	2.678168	-0.109439
C	1.475719	3.453482	-1.111369
C	-3.694429	2.588570	1.514582
C	-6.393761	-1.824614	-0.009060
H	2.909127	-3.605703	1.552893
H	1.634527	-2.392419	1.647767
H	4.645015	-1.790195	-1.186484
H	4.773157	-3.221764	-0.164565
H	3.170636	-0.683836	2.413794
H	3.354748	-2.114995	3.439757
H	6.267044	-1.479213	0.708540
H	4.943492	-0.302877	0.733042
H	0.293769	-2.480955	-0.087695
H	-1.683303	1.370436	0.684299
H	-1.733440	-2.493904	-1.153882
H	-0.873267	1.367505	-2.299566
H	1.928579	0.797917	0.891646
H	-4.130643	-2.650283	-0.787602
H	0.028158	3.626795	-2.685947
H	2.827151	3.060281	0.507404
H	-3.224457	3.088863	0.663060
H	-2.940889	2.425038	2.290108
H	-4.468958	3.239092	1.915429
H	-7.422766	-1.602668	0.265784
H	-6.082392	-2.735489	0.509514
H	-6.350289	-1.996674	-1.088026

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	C25	1.342295
O2	C9	1.410065
O2	C10	1.411982
O3	C11	1.226390
O4	C26	1.412727
O4	C18	1.346519
O5	C21	1.343578
O5	C27	1.413433
N6	C7	1.451746
N6	C8	1.452155
N6	C11	1.349720
C7	H29	1.088139
C7	H28	1.094354
C7	C9	1.520258
C8	H30	1.087203
C8	H31	1.094622
C8	C10	1.518440
C9	H33	1.091358
C9	H32	1.099712
C10	H34	1.091254
C10	H35	1.099463
C11	C13	1.488702
C12	C14	1.476080
C12	C15	1.481396
C12	C13	1.341317
C13	H36	1.084501
C14	C17	1.386800
C14	C16	1.402369
C15	C20	1.393169
C15	C19	1.394438
C16	C18	1.381117
C16	H37	1.081539
C17	H38	1.082215
C17	C22	1.391305
C18	C21	1.410867
C19	C23	1.385662
C19	H39	1.082733
C20	H40	1.083096
C20	C24	1.386668
C21	C22	1.385020
C22	H41	1.081683
C23	C25	1.382048
C23	H42	1.082279
C24	C25	1.380481
C24	H43	1.082289
C26	H44	1.093735
C26	H45	1.093621
C26	H46	1.088004
C27	H48	1.093418
C27	H47	1.087957
C27	H49	1.093463

Solvation input


CPCM Dielectric	-0.04340966Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1269.08003239	Eh
Nuclear Repulsion	2452.77348224	Eh
Electronic Energy	-3721.85351463	Eh
One Electron Energy	-6607.02616044	Eh
Two Electron Energy	2885.17264581	Eh
Potential Energy	-2532.77562127	Eh
Kinetic Energy	1263.69558888	Eh
Virial Ratio	2.00426087
Dispersion correction	-0.024581886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.81255	2.80055	-1.01200
y	-14.29418	13.11213	-1.18205
z	9.48697	-7.97755	1.50942
μ [Debye]			5.51033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.08003239	Eh
Final Single Point Energy	-1269.10461428
CPCM Dielectric	-0.04340966	Eh
Nuclear Repulsion	2452.77348224	Eh
Dispersion correction	-0.024581886	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License