flumiclorac-pentyl_CONF61_gas

Title:	flumiclorac-pentyl_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364070
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_CONF61_gas
Cl	3.992242	2.324070	0.540776
F	-0.754616	2.100263	2.179735
O	-1.630928	-0.876099	1.810508
O	-2.343383	1.847552	-1.769942
O	2.905096	0.890386	-1.673134
O	2.929838	-1.768960	-1.364650
O	1.568526	-2.041414	-3.130747
N	-1.616918	0.618560	0.048370
C	-5.852828	-1.404608	0.205848
C	-6.243512	-0.055283	-0.397375
C	-4.644078	-1.285409	1.136018
C	-5.119835	0.533704	-1.252817
C	-3.618752	-0.416169	0.507224
C	-3.824848	0.374021	-0.545831
C	-2.197150	-0.299403	0.926386
C	-2.553155	1.068009	-0.885222
C	-0.287229	1.055130	0.136071
C	0.627883	0.745823	-0.862266
C	0.128007	1.783208	1.234000
C	1.952273	1.146393	-0.760657
C	1.939701	-2.914951	1.494269
C	1.443063	2.180930	1.367457
C	1.612777	-3.295219	0.053203
C	2.347418	1.861539	0.373537
C	2.236124	-1.440786	1.734469
C	2.751808	-3.129790	-0.940925
C	2.481636	-1.133820	3.203428
C	2.571366	0.092654	-2.771875
C	2.277007	-1.363977	-2.438122
H	-6.696749	-1.831426	0.749519
H	-5.617024	-2.105208	-0.600290
H	-7.148014	-0.160588	-0.998010
H	-6.485788	0.644593	0.407396
H	-4.935716	-0.858181	2.101033
H	-4.222149	-2.266753	1.364059
H	-5.065807	0.031239	-2.224037
H	-5.303290	1.587059	-1.475747
H	0.267980	0.177326	-1.708767
H	2.785533	-3.521563	1.838484
H	1.090915	-3.204082	2.121177
H	0.731891	-2.749790	-0.297650
H	1.329432	-4.351660	0.030487
H	1.758663	2.736431	2.239473
H	3.101631	-1.120618	1.150256
H	1.387880	-0.851165	1.380895
H	3.703174	-3.408485	-0.485193
H	2.595253	-3.763375	-1.814603
H	2.706166	-0.077016	3.352227
H	1.606796	-1.373648	3.809995
H	3.324558	-1.706285	3.596214
H	3.441034	0.115557	-3.432673
H	1.726633	0.493652	-3.341177

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	1.716785
F2	C19	1.331902
O3	C15	1.197855
O4	C16	1.197673
O5	C28	1.398207
O5	C20	1.343884
O6	C26	1.436348
O6	C29	1.320054
O7	C29	1.200248
N8	C17	1.402269
N8	C16	1.396473
N8	C15	1.396509
C9	H30	1.090850
C9	H31	1.093756
C9	C10	1.528787
C9	C11	1.529870
C10	H32	1.090860
C10	H33	1.093700
C10	C12	1.530143
C11	H34	1.094911
C11	H35	1.092274
C11	C13	1.483999
C12	H36	1.094833
C12	C14	1.484021
C12	H37	1.092204
C13	C15	1.486702
C13	C14	1.332592
C14	C16	1.487955
C17	C19	1.381292
C17	C18	1.389164
C18	H38	1.081334
C18	C20	1.387368
C19	C22	1.380350
C20	C24	1.397845
C21	C23	1.525829
C21	C25	1.522736
C21	H39	1.096309
C21	H40	1.094097
C22	H43	1.081016
C22	C24	1.381212
C23	H42	1.094015
C23	C26	1.520871
C23	H41	1.093870
C25	C27	1.520640
C25	H44	1.092206
C25	H45	1.091872
C26	H46	1.091082
C26	H47	1.090529
C27	H48	1.090591
C27	H50	1.092023
C27	H49	1.091231
C28	H51	1.092475
C28	H52	1.094750
C28	C29	1.523093

Total SCF energy

	Value	Units
Total Energy	-1805.18441925	Eh
Nuclear Repulsion	3138.82819396	Eh
Electronic Energy	-4944.01261321	Eh
One Electron Energy	-8715.63983432	Eh
Two Electron Energy	3771.62722112	Eh
Potential Energy	-3604.21366797	Eh
Kinetic Energy	1799.02924872	Eh
Virial Ratio	2.00342138
Dispersion correction	-0.031746218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.74665	16.67243	-1.07422
y	-31.00371	30.22711	-0.77660
z	4.93849	-4.94768	-0.00920
μ [Debye]			3.36934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18441925	Eh
Final Single Point Energy	-1805.21616547
Nuclear Repulsion	3138.82819396	Eh
Dispersion correction	-0.031746218	Eh

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