flumiclorac-pentyl_CONF8_gas

Title:	flumiclorac-pentyl_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364059
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_CONF8_gas
Cl	3.961928	2.192784	0.181219
F	-0.862630	2.666581	-1.130700
O	-1.461257	-1.577358	-0.555885
O	-2.664872	2.389112	1.336457
O	2.952711	-0.016543	1.687850
O	2.677556	-2.086507	0.068038
O	1.649219	-3.314746	1.639100
N	-1.681050	0.521695	0.391291
C	-5.988334	-1.250636	-0.252847
C	-6.255586	-0.374821	0.971364
C	-4.552999	-1.780144	-0.274424
C	-5.356912	0.863319	0.992397
C	-3.615679	-0.688886	0.092718
C	-3.969172	0.474143	0.638540
C	-2.140362	-0.704871	-0.091965
C	-2.749414	1.298133	0.852977
C	-0.341119	0.936677	0.366041
C	0.620903	0.245961	1.092806
C	0.043865	2.020983	-0.399065
C	1.957758	0.612539	1.038854
C	2.827746	-1.119677	-2.696026
C	1.360194	2.433569	-0.435772
C	2.990983	-2.569975	-2.246307
C	2.312144	1.724101	0.270271
C	1.383359	-0.686125	-2.917754
C	2.243538	-2.955040	-0.987841
C	1.288643	0.672409	-3.597118
C	2.683616	-1.258390	2.273814
C	2.262032	-2.344154	1.291308
H	-6.690048	-2.085470	-0.277859
H	-6.168245	-0.666310	-1.159783
H	-7.303173	-0.071340	0.994024
H	-6.082479	-0.959472	1.879484
H	-4.433830	-2.611318	0.428191
H	-4.297272	-2.185489	-1.255867
H	-5.713165	1.614654	0.280091
H	-5.377137	1.351012	1.969457
H	0.289112	-0.590861	1.692088
H	3.387200	-0.995316	-3.628380
H	3.301368	-0.448649	-1.974081
H	4.053095	-2.794131	-2.115853
H	2.635606	-3.238120	-3.036974
H	1.643916	3.286561	-1.036175
H	0.861564	-1.433043	-3.525257
H	0.852679	-0.653585	-1.963268
H	1.162570	-2.848092	-1.105253
H	2.447143	-3.994557	-0.722363
H	1.838575	1.429948	-3.037030
H	1.709078	0.642103	-4.603813
H	0.255257	1.009826	-3.679580
H	1.926246	-1.197018	3.062387
H	3.613828	-1.570112	2.753371

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	1.717376
F2	C19	1.331848
O3	C15	1.199016
O4	C16	1.196301
O5	C20	1.344199
O5	C28	1.399268
O6	C29	1.317358
O6	C26	1.434434
O7	C29	1.199395
N8	C17	1.402948
N8	C16	1.399075
N8	C15	1.396054
C9	C10	1.528780
C9	C11	1.530043
C9	H31	1.093772
C9	H30	1.090860
C10	H32	1.090895
C10	H33	1.093830
C10	C12	1.530048
C11	H35	1.092214
C11	C13	1.484657
C11	H34	1.094860
C12	C14	1.484081
C12	H37	1.092200
C12	H36	1.094897
C13	C15	1.486917
C13	C14	1.332485
C14	C16	1.487532
C17	C19	1.381781
C17	C18	1.389519
C18	H38	1.081432
C18	C20	1.387253
C19	C22	1.379963
C20	C24	1.397097
C21	H40	1.093527
C21	H39	1.094412
C21	C25	1.524265
C21	C23	1.527173
C22	H43	1.081008
C22	C24	1.381322
C23	H42	1.094470
C23	H41	1.093319
C23	C26	1.513501
C25	H44	1.095087
C25	C27	1.521881
C25	H45	1.092577
C26	H46	1.092573
C26	H47	1.092030
C27	H48	1.090866
C27	H49	1.091384
C27	H50	1.090200
C28	C29	1.523790
C28	H52	1.091989
C28	H51	1.095091

Total SCF energy

	Value	Units
Total Energy	-1805.18610522	Eh
Nuclear Repulsion	3145.91006188	Eh
Electronic Energy	-4951.09616710	Eh
One Electron Energy	-8729.86299207	Eh
Two Electron Energy	3778.76682497	Eh
Potential Energy	-3604.20738085	Eh
Kinetic Energy	1799.02127563	Eh
Virial Ratio	2.00342677
Dispersion correction	-0.032049731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.59939	17.43524	-1.16415
y	-22.82760	22.18375	-0.64385
z	-17.43901	17.18522	-0.25379
μ [Debye]			3.44243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18610522	Eh
Final Single Point Energy	-1805.21815495
Nuclear Repulsion	3145.91006188	Eh
Dispersion correction	-0.032049731	Eh

Report data

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