flumiclorac-pentyl_CONF1_gas

Title:	flumiclorac-pentyl_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364206
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_CONF1_gas
Cl	3.971219	2.309000	0.370693
F	-0.802402	2.613272	-1.173162
O	-1.518756	-1.414576	-0.950106
O	-2.516057	2.215364	1.612364
O	2.959233	0.086513	1.853410
O	3.145553	-2.031855	0.271966
O	1.822775	-3.245850	1.626619
N	-1.631717	0.495111	0.348201
C	-6.012831	-1.057124	-0.360239
C	-6.195463	-0.391617	1.003953
C	-4.594402	-1.600665	-0.545584
C	-5.266335	0.811225	1.178195
C	-3.612111	-0.603780	-0.051228
C	-3.907465	0.458823	0.696179
C	-2.147353	-0.618847	-0.310532
C	-2.656522	1.212526	0.975425
C	-0.286996	0.900830	0.337680
C	0.660670	0.239224	1.108048
C	0.100365	1.988991	-0.419034
C	1.983590	0.658935	1.127397
C	2.153938	-1.081953	-2.388732
C	1.405637	2.438073	-0.407754
C	1.908580	-2.460488	-1.786648
C	2.341058	1.772662	0.361541
C	1.125174	-0.714413	-3.450844
C	2.994068	-2.928115	-0.838281
C	1.359607	0.667139	-4.043704
C	2.714197	-1.172067	2.414125
C	2.486336	-2.275813	1.388048
H	-6.735784	-1.864658	-0.484003
H	-6.224484	-0.328334	-1.147833
H	-7.232637	-0.079231	1.133498
H	-5.990266	-1.121000	1.792782
H	-4.463149	-2.539465	0.001984
H	-4.397406	-1.840438	-1.592730
H	-5.637178	1.673445	0.614601
H	-5.228089	1.134418	2.220700
H	0.325425	-0.604927	1.695081
H	3.158045	-1.044211	-2.826397
H	2.139948	-0.324911	-1.600870
H	1.854048	-3.204578	-2.588661
H	0.936860	-2.485396	-1.287845
H	1.692389	3.293950	-1.002679
H	1.143558	-1.462386	-4.249558
H	0.125830	-0.762845	-3.013010
H	2.794510	-3.939297	-0.481135
H	3.966069	-2.923708	-1.333262
H	0.616170	0.908365	-4.803518
H	1.305035	1.439836	-3.275503
H	2.343583	0.739170	-4.509838
H	1.874100	-1.168441	3.115644
H	3.607802	-1.420137	2.991169

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	1.716149
F2	C19	1.331700
O3	C15	1.198905
O4	C16	1.196288
O5	C20	1.344113
O5	C28	1.399453
O6	C29	1.318985
O6	C26	1.434879
O7	C29	1.199250
N8	C17	1.404633
N8	C16	1.399400
N8	C15	1.393094
C9	C10	1.528815
C9	C11	1.530271
C9	H31	1.093726
C9	H30	1.090912
C10	H32	1.090916
C10	H33	1.093781
C10	C12	1.529859
C11	H35	1.092160
C11	C13	1.484272
C11	H34	1.094716
C12	C14	1.484269
C12	H37	1.092123
C12	H36	1.094800
C13	C15	1.487609
C13	C14	1.332282
C14	C16	1.486911
C17	C19	1.380854
C17	C18	1.388978
C18	H38	1.081475
C18	C20	1.388038
C19	C22	1.380412
C20	C24	1.398108
C21	H40	1.092719
C21	H39	1.095995
C21	C25	1.523654
C21	C23	1.524160
C22	H43	1.081059
C22	C24	1.381882
C23	H42	1.092550
C23	H41	1.095385
C23	C26	1.515374
C25	C27	1.521554
C25	H44	1.094416
C25	H45	1.092123
C26	H46	1.090810
C26	H47	1.090785
C27	H49	1.090950
C27	H50	1.091182
C27	H48	1.090049
C28	C29	1.524142
C28	H52	1.092268
C28	H51	1.094488

Total SCF energy

	Value	Units
Total Energy	-1805.18627092	Eh
Nuclear Repulsion	3134.24768553	Eh
Electronic Energy	-4939.43395645	Eh
One Electron Energy	-8706.53825134	Eh
Two Electron Energy	3767.10429489	Eh
Potential Energy	-3604.21831351	Eh
Kinetic Energy	1799.03204259	Eh
Virial Ratio	2.00342086
Dispersion correction	-0.031374000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.77693	19.65488	-1.12205
y	-22.62860	22.00846	-0.62014
z	-18.57899	18.43192	-0.14707
μ [Debye]			3.28001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18627092	Eh
Final Single Point Energy	-1805.21764492
Nuclear Repulsion	3134.24768553	Eh
Dispersion correction	-0.031374000	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License