flumiclorac-pentyl_CONF177_gas

Title:	flumiclorac-pentyl_CONF177_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364162
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_CONF177_gas
Cl	3.669976	2.504162	0.433360
F	-0.806515	2.010091	2.666788
O	-3.067877	2.771337	0.623365
O	-1.587350	-1.528034	0.338583
O	2.326377	1.180696	-1.717500
O	2.104695	-1.452269	-1.472270
O	0.805072	-1.621223	-3.291760
N	-1.951198	0.751059	0.494738
C	-6.556140	-0.113856	0.186361
C	-6.106404	-1.419501	0.843124
C	-5.676518	1.066602	0.603779
C	-4.682077	-1.801295	0.436270
C	-4.249816	0.659466	0.561617
C	-3.815221	-0.597135	0.477891
C	-3.077342	1.575952	0.576796
C	-2.329653	-0.590784	0.427029
C	-0.622465	1.200232	0.472933
C	0.161057	0.993442	-0.654597
C	-0.067997	1.823598	1.573884
C	1.495040	1.371187	-0.679116
C	4.173938	-3.194201	-0.278110
C	1.246611	2.244994	1.562675
C	2.699974	-3.138154	0.103910
C	2.024876	2.011022	0.444513
C	5.066883	-3.638157	0.873392
C	1.781654	-2.783642	-1.043373
C	6.536310	-3.707319	0.484721
C	1.860339	0.465949	-2.825693
C	1.516565	-0.994062	-2.556885
H	-6.515323	-0.224332	-0.901204
H	-7.597196	0.094065	0.437268
H	-6.152206	-1.310843	1.930466
H	-6.792667	-2.226711	0.583840
H	-5.843377	1.931604	-0.041527
H	-5.927798	1.400717	1.615560
H	-4.281420	-2.581008	1.087638
H	-4.665320	-2.223357	-0.573756
H	-0.308918	0.520595	-1.506032
H	4.502738	-2.213558	-0.632188
H	4.303372	-3.882015	-1.121331
H	2.547140	-2.434208	0.926640
H	2.380215	-4.115277	0.478250
H	1.665825	2.736168	2.429592
H	4.942245	-2.949868	1.714368
H	4.736909	-4.616923	1.234639
H	1.905690	-3.481739	-1.874841
H	0.734657	-2.806349	-0.733681
H	7.158269	-4.023367	1.322398
H	6.697195	-4.415322	-0.329706
H	6.903050	-2.735841	0.150028
H	2.666853	0.495988	-3.561055
H	0.989418	0.938029	-3.292561

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	1.717459
F2	C19	1.332152
O3	C15	1.196329
O4	C16	1.198864
O5	C28	1.398623
O5	C20	1.343745
O6	C29	1.316146
O6	C26	1.435570
O7	C29	1.199831
N8	C15	1.398350
N8	C17	1.402770
N8	C16	1.395835
C9	H31	1.090863
C9	H30	1.093923
C9	C10	1.529153
C9	C11	1.530181
C10	C12	1.529707
C10	H32	1.093717
C10	H33	1.090767
C11	H35	1.094749
C11	H34	1.092012
C11	C13	1.484256
C12	C14	1.484309
C12	H36	1.092135
C12	H37	1.094792
C13	C15	1.488245
C13	C14	1.332265
C14	C16	1.486452
C17	C18	1.388522
C17	C19	1.381345
C18	H38	1.081389
C18	C20	1.386652
C19	C22	1.380541
C20	C24	1.397375
C21	H40	1.095839
C21	C23	1.523696
C21	C25	1.523287
C21	H39	1.093225
C22	C24	1.382290
C22	H43	1.080989
C23	H42	1.094141
C23	C26	1.511704
C23	H41	1.093519
C25	C27	1.521534
C25	H44	1.093854
C25	H45	1.094242
C26	H46	1.092732
C26	H47	1.092075
C27	H50	1.091003
C27	H48	1.090148
C27	H49	1.091075
C28	H52	1.095139
C28	C29	1.523834
C28	H51	1.091845

Total SCF energy

	Value	Units
Total Energy	-1805.18769753	Eh
Nuclear Repulsion	3009.48593893	Eh
Electronic Energy	-4814.67363646	Eh
One Electron Energy	-8456.96528666	Eh
Two Electron Energy	3642.29165020	Eh
Potential Energy	-3604.21569731	Eh
Kinetic Energy	1799.02799978	Eh
Virial Ratio	2.00342390
Dispersion correction	-0.026404225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25804	-0.78534	-1.04338
y	-40.34542	39.48116	-0.86426
z	-3.88972	4.00309	0.11337
μ [Debye]			3.45576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18769753	Eh
Final Single Point Energy	-1805.21410175
Nuclear Repulsion	3009.48593893	Eh
Dispersion correction	-0.026404225	Eh

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