flumiclorac-pentyl_CONF62_gas

Title:	flumiclorac-pentyl_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364069
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H23ClFNO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
flumiclorac-pentyl_CONF62_gas
Cl	4.144371	2.920791	1.122281
F	-0.661462	3.600261	-0.159847
O	-1.552247	1.468299	-2.012252
O	-1.794363	0.013882	2.297615
O	3.265443	0.242187	1.573221
O	2.933831	-1.787179	-0.107380
O	2.644912	-3.279094	1.545169
N	-1.333114	0.945482	0.230547
C	-5.641773	-0.346230	-1.149314
C	-5.377804	-1.416184	-0.089370
C	-4.349769	0.121410	-1.822700
C	-4.490463	-0.890264	1.040739
C	-3.296722	0.317185	-0.795384
C	-3.362385	-0.118289	0.461793
C	-1.990251	0.996050	-1.003418
C	-2.109171	0.257676	1.167466
C	-0.033155	1.421496	0.458056
C	0.959401	0.556647	0.904611
C	0.283534	2.749017	0.233490
C	2.252803	1.003459	1.125316
C	0.555414	-1.975043	-2.036615
C	1.570243	3.212613	0.418443
C	1.336140	-3.126505	-1.411480
C	2.546723	2.344958	0.867520
C	-0.938837	-2.254942	-2.173380
C	2.788064	-2.802228	-1.111723
C	-1.273029	-3.473740	-3.022531
C	2.996822	-1.008538	2.134783
C	2.832450	-2.159507	1.155836
H	-6.333674	-0.725719	-1.902600
H	-6.134124	0.511460	-0.681803
H	-6.320931	-1.781046	0.319902
H	-4.889586	-2.275866	-0.558097
H	-4.003666	-0.616399	-2.554601
H	-4.508731	1.043663	-2.385814
H	-5.062865	-0.248119	1.717666
H	-4.111653	-1.707528	1.658413
H	0.689161	-0.476179	1.069828
H	0.972094	-1.750164	-3.023988
H	0.691204	-1.065488	-1.445882
H	1.345088	-3.981895	-2.093211
H	0.842984	-3.480449	-0.501895
H	1.801981	4.251894	0.232329
H	-1.378672	-2.374097	-1.177253
H	-1.412805	-1.374119	-2.612980
H	3.328324	-3.700400	-0.808333
H	3.280070	-2.388082	-1.992060
H	-2.350316	-3.576456	-3.156688
H	-0.825967	-3.396813	-4.015396
H	-0.916983	-4.400282	-2.571239
H	2.117891	-0.991601	2.790600
H	3.852300	-1.249056	2.768982

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.717255
F2	C19	1.331296
O3	C15	1.196918
O4	C16	1.198239
O5	C28	1.397076
O5	C20	1.343724
O6	C29	1.320841
O6	C26	1.435367
O7	C29	1.200094
N8	C16	1.397555
N8	C15	1.398948
N8	C17	1.402941
C9	H31	1.093896
C9	C11	1.530167
C9	H30	1.090953
C9	C10	1.529040
C10	C12	1.530069
C10	H32	1.090925
C10	H33	1.094127
C11	H34	1.095367
C11	C13	1.484121
C11	H35	1.092207
C12	H37	1.092217
C12	C14	1.484481
C12	H36	1.094634
C13	C15	1.486944
C13	C14	1.332082
C14	C16	1.486563
C17	C19	1.383125
C17	C18	1.390159
C18	H38	1.080304
C18	C20	1.386088
C19	C22	1.380126
C20	C24	1.397307
C21	H40	1.093021
C21	H39	1.095033
C21	C23	1.525186
C21	C25	1.526379
C22	H43	1.080947
C22	C24	1.381307
C23	H41	1.093860
C23	C26	1.517595
C23	H42	1.093537
C25	C27	1.522567
C25	H45	1.092585
C25	H44	1.095409
C26	H46	1.091164
C26	H47	1.090220
C27	H48	1.090457
C27	H49	1.091587
C27	H50	1.090373
C28	H51	1.096769
C28	C29	1.519896
C28	H52	1.091742

Total SCF energy

	Value	Units
Total Energy	-1805.18473686	Eh
Nuclear Repulsion	3116.76128090	Eh
Electronic Energy	-4921.94601776	Eh
One Electron Energy	-8671.06396561	Eh
Two Electron Energy	3749.11794785	Eh
Potential Energy	-3604.19729749	Eh
Kinetic Energy	1799.01256063	Eh
Virial Ratio	2.00343087
Dispersion correction	-0.031082498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.25512	30.91880	-1.33632
y	-41.59843	40.77415	-0.82428
z	-21.66156	20.99354	-0.66803
μ [Debye]			4.33707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18473686	Eh
Final Single Point Energy	-1805.21581936
Nuclear Repulsion	3116.7612809	Eh
Dispersion correction	-0.031082498	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License