flumiclorac-pentyl_CONF74_gas

Title:	flumiclorac-pentyl_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364061
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_CONF74_gas
Cl	4.303870	2.831073	0.453421
F	-0.678226	3.464927	0.578618
O	-1.230124	0.733184	-2.875095
O	-1.839633	0.853672	1.634601
O	3.590230	0.396508	-0.863443
O	2.788862	-1.740216	0.488409
O	2.393766	-2.921419	-1.380535
N	-1.199741	1.010585	-0.579396
C	-5.093350	-1.349030	-1.716753
C	-5.599869	-0.655666	-0.451446
C	-4.060946	-0.497536	-2.459093
C	-4.472783	-0.401355	0.551924
C	-3.092505	0.061680	-1.482924
C	-3.270953	0.095713	-0.162945
C	-1.755807	0.631592	-1.803836
C	-2.064840	0.690216	0.469608
C	0.110452	1.477408	-0.389955
C	1.190297	0.696340	-0.781526
C	0.346217	2.690025	0.228731
C	2.493189	1.099897	-0.535019
C	-0.071521	-3.548428	2.178038
C	1.633826	3.112419	0.493296
C	0.625244	-2.439469	1.393899
C	2.699883	2.319095	0.115900
C	-1.558484	-3.297435	2.419073
C	2.118071	-2.706299	1.305914
C	-1.838266	-2.225109	3.464013
C	3.437237	-0.792248	-1.581849
C	2.804125	-1.945049	-0.816075
H	-4.639184	-2.307128	-1.447318
H	-5.929079	-1.577793	-2.379404
H	-6.060183	0.298203	-0.723481
H	-6.382088	-1.254456	0.016780
H	-3.538357	-1.083007	-3.218712
H	-4.548025	0.320945	-2.998937
H	-4.780660	0.312397	1.319175
H	-4.215242	-1.319863	1.090308
H	0.973165	-0.238837	-1.277730
H	0.425240	-3.692978	3.144113
H	0.052242	-4.488395	1.632503
H	0.453919	-1.462881	1.853274
H	0.195167	-2.397866	0.388792
H	1.802071	4.058968	0.987664
H	-2.037919	-3.030987	1.470871
H	-2.024664	-4.233427	2.736456
H	2.581152	-2.612959	2.288049
H	2.311853	-3.713965	0.932667
H	-1.394287	-2.495025	4.423559
H	-1.445251	-1.251136	3.178279
H	-2.909565	-2.101202	3.625477
H	4.443627	-1.097787	-1.875599
H	2.866521	-0.649490	-2.506255

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	1.717212
F2	C19	1.331307
O3	C15	1.197606
O4	C16	1.197767
O5	C28	1.397374
O5	C20	1.343919
O6	C29	1.320556
O6	C26	1.432338
O7	C29	1.200128
N8	C16	1.396940
N8	C15	1.397175
N8	C17	1.403716
C9	C10	1.529156
C9	H30	1.093990
C9	H31	1.090817
C9	C11	1.530349
C10	C12	1.530277
C10	H32	1.093507
C10	H33	1.090712
C11	C13	1.484421
C11	H35	1.094801
C11	H34	1.092198
C12	C14	1.484085
C12	H36	1.092202
C12	H37	1.095373
C13	C15	1.488135
C13	C14	1.332421
C14	C16	1.486023
C17	C19	1.381592
C17	C18	1.389050
C18	C20	1.386056
C18	H38	1.080704
C19	C22	1.380706
C20	C24	1.397448
C21	C23	1.526481
C21	H39	1.095886
C21	H40	1.093830
C21	C25	1.527139
C22	H43	1.081046
C22	C24	1.381401
C23	H41	1.092750
C23	C26	1.519037
C23	H42	1.094046
C25	H44	1.095417
C25	C27	1.523175
C25	H45	1.092766
C26	H47	1.091905
C26	H46	1.089837
C27	H50	1.090461
C27	H49	1.088452
C27	H48	1.091192
C28	H51	1.092000
C28	H52	1.095729
C28	C29	1.521904

Total SCF energy

	Value	Units
Total Energy	-1805.18454356	Eh
Nuclear Repulsion	3110.70024461	Eh
Electronic Energy	-4915.88478817	Eh
One Electron Energy	-8658.99608914	Eh
Two Electron Energy	3743.11130097	Eh
Potential Energy	-3604.20392537	Eh
Kinetic Energy	1799.01938181	Eh
Virial Ratio	2.00342696
Dispersion correction	-0.030028425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.54493	35.23399	-1.31094
y	-41.62842	40.71268	-0.91574
z	11.18638	-10.99308	0.19330
μ [Debye]			4.09419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18454356	Eh
Final Single Point Energy	-1805.21457198
Nuclear Repulsion	3110.70024461	Eh
Dispersion correction	-0.030028425	Eh

Report data

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