flumiclorac-pentyl_CONF140_gas

Title:	flumiclorac-pentyl_CONF140_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364185
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_CONF140_gas
Cl	3.873708	3.257566	1.362829
F	-1.047562	3.594747	0.392158
O	-1.729619	1.730914	-1.941468
O	-1.756799	-0.264980	2.153699
O	3.334038	0.461135	1.221292
O	3.114377	-2.906437	0.098258
O	3.219837	-1.000803	-1.100476
N	-1.383933	0.886666	0.184868
C	-5.758690	-0.221693	-1.126781
C	-5.444599	-1.420941	-0.231521
C	-4.500592	0.327466	-1.801863
C	-4.500877	-1.043648	0.912275
C	-3.398930	0.395730	-0.810589
C	-3.404570	-0.194014	0.383728
C	-2.106384	1.108073	-0.992007
C	-2.120506	0.100435	1.071777
C	-0.126532	1.441605	0.465843
C	0.978131	0.625791	0.669973
C	0.019897	2.812782	0.551861
C	2.220048	1.168852	0.963593
C	0.468932	-3.988117	-0.729757
C	1.249993	3.381208	0.809702
C	1.818767	-4.684558	-0.877843
C	2.342010	2.560338	1.019288
C	0.073465	-3.099625	-1.904683
C	3.003497	-3.754199	-1.052238
C	-1.330958	-2.535253	-1.746227
C	3.263485	-0.926959	1.306583
C	3.195603	-1.588628	-0.060386
H	-6.493680	-0.498619	-1.883564
H	-6.216130	0.568329	-0.524254
H	-6.366627	-1.841318	0.172268
H	-4.979926	-2.208010	-0.833182
H	-4.195226	-0.312075	-2.636874
H	-4.682031	1.313309	-2.236189
H	-5.037875	-0.501724	1.697800
H	-4.089760	-1.933223	1.395648
H	0.832008	-0.441886	0.585848
H	0.454439	-3.401601	0.194392
H	-0.295226	-4.758908	-0.593347
H	1.798922	-5.341120	-1.753262
H	1.990459	-5.334125	-0.015921
H	1.353028	4.455936	0.864586
H	0.777743	-2.271004	-2.012938
H	0.135833	-3.672605	-2.834841
H	3.930807	-4.326440	-1.122172
H	2.915019	-3.153996	-1.957502
H	-1.581886	-1.848224	-2.554766
H	-2.082346	-3.326979	-1.733490
H	-1.425234	-1.986078	-0.808294
H	2.429045	-1.269240	1.931710
H	4.179863	-1.250326	1.805940

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	1.717628
F2	C19	1.332833
O3	C15	1.196394
O4	C16	1.198485
O5	C28	1.392500
O5	C20	1.344710
O6	C29	1.329807
O6	C26	1.433400
O7	C29	1.194953
N8	C17	1.402841
N8	C16	1.395459
N8	C15	1.398568
C9	H31	1.093812
C9	C11	1.529746
C9	H30	1.090696
C9	C10	1.529163
C10	C12	1.530108
C10	H32	1.090824
C10	H33	1.094255
C11	C13	1.483558
C11	H35	1.092449
C11	H34	1.095219
C12	H37	1.092708
C12	H36	1.095033
C12	C14	1.484294
C13	C15	1.486950
C13	C14	1.332000
C14	C16	1.486248
C17	C19	1.381654
C17	C18	1.388345
C18	H38	1.080908
C18	C20	1.386898
C19	C22	1.379393
C20	C24	1.397931
C21	C23	1.526111
C21	H39	1.094652
C21	C25	1.525209
C21	H40	1.093921
C22	C24	1.382120
C22	H43	1.081050
C23	C26	1.516432
C23	H42	1.092852
C23	H41	1.094452
C25	H44	1.092858
C25	H45	1.094253
C25	C27	1.521850
C26	H47	1.089759
C26	H46	1.091904
C27	H50	1.090963
C27	H49	1.091593
C27	H48	1.090279
C28	C29	1.520203
C28	H51	1.097374
C28	H52	1.092553

Total SCF energy

	Value	Units
Total Energy	-1805.18465270	Eh
Nuclear Repulsion	3084.24834249	Eh
Electronic Energy	-4889.43299519	Eh
One Electron Energy	-8606.39007225	Eh
Two Electron Energy	3716.95707706	Eh
Potential Energy	-3604.20129688	Eh
Kinetic Energy	1799.01664418	Eh
Virial Ratio	2.00342854
Dispersion correction	-0.030426618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.20239	27.98283	-1.21956
y	-48.67636	46.58052	-2.09584
z	-16.67277	16.67336	0.00059
μ [Debye]			6.16346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.1846527	Eh
Final Single Point Energy	-1805.21507932
Nuclear Repulsion	3084.24834249	Eh
Dispersion correction	-0.030426618	Eh

Report data

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