flumiclorac-pentyl_CONF486_gas

Title:	flumiclorac-pentyl_CONF486_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364083
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_CONF486_gas
Cl	4.053372	1.066074	1.740190
F	-0.579287	-0.217843	3.201872
O	-2.637923	1.982496	2.266492
O	-1.580617	-1.178924	-0.838764
O	2.704670	1.749934	-0.679022
O	2.112905	-0.385104	-2.081376
O	1.368085	0.776678	-3.849243
N	-1.723687	0.459925	0.785613
C	-6.397622	-0.053620	0.697499
C	-6.069665	-0.458138	-0.739854
C	-5.399237	0.967148	1.247187
C	-4.694085	-1.119861	-0.847171
C	-4.020582	0.569155	0.869620
C	-3.711130	-0.351033	-0.043019
C	-2.764022	1.129045	1.437629
C	-2.230979	-0.462644	-0.129980
C	-0.355508	0.651822	1.033181
C	0.466706	1.164352	0.038872
C	0.197649	0.294711	2.248721
C	1.833393	1.291546	0.235544
C	3.247747	-2.802916	-0.962135
C	1.549034	0.443345	2.483723
C	1.835216	-2.681670	-1.531131
C	2.361882	0.928267	1.476366
C	4.342387	-3.069062	-1.992629
C	1.670802	-1.639886	-2.615889
C	4.138081	-4.346337	-2.796488
C	2.272263	1.964894	-1.991771
C	1.859457	0.713839	-2.756835
H	-7.408095	0.354192	0.750612
H	-6.389320	-0.943298	1.333809
H	-6.835245	-1.134831	-1.122235
H	-6.093210	0.428762	-1.379687
H	-5.607159	1.966608	0.851564
H	-5.483824	1.056791	2.332431
H	-4.730922	-2.152197	-0.484401
H	-4.367396	-1.183877	-1.887453
H	0.003107	1.445636	-0.896800
H	3.247329	-3.613985	-0.227758
H	3.494384	-1.896606	-0.404137
H	1.131898	-2.461358	-0.724738
H	1.512377	-3.636358	-1.955571
H	1.968076	0.160769	3.439250
H	4.434523	-2.216305	-2.671330
H	5.299547	-3.125020	-1.468463
H	2.258247	-1.876647	-3.506617
H	0.624644	-1.562819	-2.917506
H	4.990040	-4.544624	-3.446714
H	4.017952	-5.210423	-2.140610
H	3.254110	-4.297135	-3.433796
H	3.117807	2.415188	-2.514613
H	1.450151	2.687520	-2.051872

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	1.717478
F2	C19	1.332230
O3	C15	1.196367
O4	C16	1.199334
O5	C20	1.343754
O5	C28	1.398747
O6	C29	1.314594
O6	C26	1.433749
O7	C29	1.199479
N8	C15	1.398264
N8	C17	1.403577
N8	C16	1.395274
C9	H31	1.093840
C9	C10	1.528782
C9	H30	1.090957
C9	C11	1.529999
C10	C12	1.530234
C10	H32	1.090982
C10	H33	1.093861
C11	C13	1.483794
C11	H35	1.092220
C11	H34	1.094838
C12	H37	1.092250
C12	C14	1.484573
C12	H36	1.094841
C13	C15	1.488306
C13	C14	1.332448
C14	C16	1.486898
C17	C19	1.382407
C17	C18	1.388299
C18	H38	1.081447
C18	C20	1.386612
C19	C22	1.379695
C20	C24	1.396750
C21	H40	1.092515
C21	C23	1.527646
C21	H39	1.094140
C21	C25	1.526757
C22	H43	1.080961
C22	C24	1.382259
C23	H42	1.093528
C23	C26	1.512959
C23	H41	1.092457
C25	H44	1.093763
C25	C27	1.522945
C25	H45	1.092720
C26	H46	1.092952
C26	H47	1.091494
C27	H50	1.090865
C27	H49	1.091445
C27	H48	1.089929
C28	H51	1.091363
C28	C29	1.523440
C28	H52	1.096206

Total SCF energy

	Value	Units
Total Energy	-1805.18500594	Eh
Nuclear Repulsion	3066.76596235	Eh
Electronic Energy	-4871.95096828	Eh
One Electron Energy	-8571.46869133	Eh
Two Electron Energy	3699.51772304	Eh
Potential Energy	-3604.20872368	Eh
Kinetic Energy	1799.02371774	Eh
Virial Ratio	2.00342480
Dispersion correction	-0.028849415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.31901	10.00160	-1.31742
y	-27.57296	27.01731	-0.55564
z	-27.02120	26.74933	-0.27187
μ [Debye]			3.69938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18500594	Eh
Final Single Point Energy	-1805.21385535
Nuclear Repulsion	3066.76596235	Eh
Dispersion correction	-0.028849415	Eh

Report data

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