flumorph_Z_CONF3_gas

Title:	flumorph_Z_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399163
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_Z_CONF3_gas
F	-6.366209	0.952627	-0.064572
O	3.579443	-1.731207	1.805259
O	0.747214	-3.393323	-1.770313
O	1.000840	3.255739	1.245388
O	2.927762	3.107451	-0.446513
N	1.426367	-2.670835	0.260059
C	1.199213	-2.092591	1.567505
C	2.746099	-3.254207	0.117207
C	2.318513	-1.118916	1.905341
C	3.797561	-2.229176	0.509725
C	0.522260	-2.775611	-0.745924
C	-1.084257	-0.825239	-0.505996
C	-0.817354	-2.136445	-0.575872
C	-0.027116	0.205218	-0.550140
C	-2.481486	-0.355283	-0.380064
C	-0.051221	1.261946	0.371945
C	0.999086	0.153836	-1.475665
C	0.943107	2.220547	0.391723
C	-3.395549	-1.015749	0.439194
C	-2.917683	0.768679	-1.082397
C	2.001340	2.142728	-0.540539
C	2.006496	1.115262	-1.468052
C	-4.707909	-0.584796	0.548400
C	-4.226357	1.210468	-0.989964
C	-5.104388	0.524809	-0.171587
C	-0.044477	3.414556	2.167783
C	4.018188	3.068308	-1.329024
H	1.175149	-2.894356	2.316264
H	0.239031	-1.584434	1.602297
H	2.888645	-3.577843	-0.911346
H	2.829289	-4.138792	0.759725
H	2.252495	-0.246029	1.242150
H	2.209068	-0.768921	2.933341
H	4.788201	-2.687282	0.501455
H	3.794074	-1.411304	-0.226342
H	-1.642256	-2.835981	-0.658952
H	-0.867450	1.308770	1.081129
H	1.019845	-0.626140	-2.224913
H	-3.072668	-1.871034	1.018979
H	-2.223914	1.299051	-1.721578
H	2.790905	1.046326	-2.209233
H	-5.411284	-1.095429	1.192196
H	-4.562849	2.074568	-1.546792
H	-1.014810	3.540647	1.676559
H	0.177720	4.315395	2.734857
H	-0.114150	2.572554	2.864420
H	4.601490	2.147920	-1.222432
H	4.653078	3.913358	-1.074042
H	3.708608	3.167254	-2.374461

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	1.336665
O2	C9	1.405298
O2	C10	1.404976
O3	C11	1.217187
O4	C18	1.343019
O4	C26	1.403112
O5	C21	1.340817
O5	C27	1.403348
N6	C8	1.449973
N6	C7	1.447543
N6	C11	1.356609
C7	H28	1.097290
C7	C9	1.521515
C7	H29	1.086915
C8	H31	1.096467
C8	H30	1.087649
C8	C10	1.519977
C9	H33	1.091448
C9	H32	1.098231
C10	H35	1.100328
C10	H34	1.091466
C11	C13	1.493993
C12	C15	1.479516
C12	C14	1.476935
C12	C13	1.339918
C13	H36	1.084766
C14	C16	1.402675
C14	C17	1.382869
C15	C19	1.393883
C15	C20	1.395289
C16	C18	1.381302
C16	H37	1.082296
C17	H38	1.081742
C17	C22	1.392578
C18	C21	1.412454
C19	H39	1.082550
C19	C23	1.385617
C20	C24	1.384323
C20	H40	1.082202
C21	C22	1.384194
C22	H41	1.081388
C23	C25	1.380869
C23	H42	1.081645
C24	C25	1.382320
C24	H43	1.081644
C26	H46	1.095046
C26	H45	1.087408
C26	H44	1.094873
C27	H47	1.094859
C27	H49	1.094792
C27	H48	1.087295

Total SCF energy

	Value	Units
Total Energy	-1269.05131945	Eh
Nuclear Repulsion	2542.85524719	Eh
Electronic Energy	-3811.90656664	Eh
One Electron Energy	-6785.84596385	Eh
Two Electron Energy	2973.93939721	Eh
Potential Energy	-2532.81873648	Eh
Kinetic Energy	1263.76741704	Eh
Virial Ratio	2.00418107
Dispersion correction	-0.027812380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.23989	-22.89132	0.34857
y	0.74494	0.17253	0.91747
z	5.47231	-4.70588	0.76642
μ [Debye]			3.16517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.05131945	Eh
Final Single Point Energy	-1269.07913183
Nuclear Repulsion	2542.85524719	Eh
Dispersion correction	-0.027812380	Eh

Report data

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