flumiclorac-pentyl_CONF6_gas

Title:	flumiclorac-pentyl_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364072
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_CONF6_gas
Cl	4.204150	2.885635	0.815349
F	-0.800739	3.320109	0.976395
O	-1.248523	0.954144	-2.641824
O	-1.926342	0.595013	1.846659
O	3.580781	0.524199	-0.660075
O	2.996132	-1.710338	0.611436
O	2.862362	-2.920121	-1.280430
N	-1.233778	0.942612	-0.331007
C	-5.547433	-0.258730	-1.755334
C	-5.485996	-1.052495	-0.449614
C	-4.166673	-0.113518	-2.397689
C	-4.610002	-0.363488	0.598861
C	-3.172465	0.243995	-1.355052
C	-3.370832	0.141403	-0.041573
C	-1.795512	0.752272	-1.595635
C	-2.138928	0.577929	0.668123
C	0.063445	1.417870	-0.087795
C	1.169380	0.698390	-0.521125
C	0.255366	2.602712	0.596428
C	2.456859	1.144882	-0.264909
C	0.163064	-2.999208	0.776426
C	1.525397	3.057661	0.886788
C	1.177980	-2.741365	1.883803
C	2.618930	2.329631	0.458452
C	-1.258748	-3.124392	1.311442
C	2.633623	-2.805793	1.463328
C	-2.282532	-3.366333	0.211098
C	3.485918	-0.633796	-1.435834
C	3.065998	-1.894679	-0.692897
H	-6.231253	-0.740680	-2.455153
H	-5.956639	0.735706	-1.556388
H	-6.490975	-1.200159	-0.051812
H	-5.082723	-2.048751	-0.653264
H	-3.862691	-1.049091	-2.878917
H	-4.175627	0.637696	-3.190350
H	-5.142339	0.472201	1.064095
H	-4.360915	-1.045818	1.414533
H	0.988160	-0.218390	-1.064116
H	0.431861	-3.906992	0.228525
H	0.193279	-2.186032	0.044984
H	1.052803	-3.496124	2.667365
H	0.975691	-1.776776	2.358018
H	1.660162	3.980374	1.433519
H	-1.301304	-3.944961	2.033842
H	-1.518566	-2.220301	1.868738
H	3.278466	-2.705357	2.336456
H	2.860840	-3.755496	0.976191
H	-2.075655	-4.291988	-0.327739
H	-3.293214	-3.440808	0.614296
H	-2.278977	-2.555687	-0.519959
H	4.486448	-0.810942	-1.835515
H	2.823131	-0.508269	-2.299489

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	1.717393
F2	C19	1.332063
O3	C15	1.197690
O4	C16	1.197678
O5	C28	1.397052
O5	C20	1.343356
O6	C29	1.319146
O6	C26	1.434278
O7	C29	1.199247
N8	C16	1.396621
N8	C15	1.396803
N8	C17	1.402786
C9	C11	1.529773
C9	H31	1.093587
C9	C10	1.529295
C9	H30	1.090703
C10	C12	1.530162
C10	H32	1.090887
C10	H33	1.093905
C11	C13	1.484371
C11	H35	1.092115
C11	H34	1.095117
C12	H36	1.094624
C12	C14	1.483446
C12	H37	1.092218
C13	C14	1.332329
C13	C15	1.487355
C14	C16	1.487216
C17	C19	1.381610
C17	C18	1.388711
C18	C20	1.386580
C18	H38	1.080817
C19	C22	1.379952
C20	C24	1.397551
C21	H40	1.094155
C21	H39	1.093855
C21	C23	1.524080
C21	C25	1.524291
C22	H43	1.080961
C22	C24	1.381779
C23	C26	1.516525
C23	H42	1.093724
C23	H41	1.095125
C25	H45	1.093373
C25	H44	1.094078
C25	C27	1.522309
C26	H47	1.091268
C26	H46	1.090074
C27	H49	1.090685
C27	H50	1.091606
C27	H48	1.090862
C28	H51	1.091873
C28	H52	1.095876
C28	C29	1.522535

Total SCF energy

	Value	Units
Total Energy	-1805.18553687	Eh
Nuclear Repulsion	3135.30636868	Eh
Electronic Energy	-4940.49190555	Eh
One Electron Energy	-8708.23102097	Eh
Two Electron Energy	3767.73911542	Eh
Potential Energy	-3604.21200276	Eh
Kinetic Energy	1799.02646589	Eh
Virial Ratio	2.00342356
Dispersion correction	-0.032167847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.82895	34.55889	-1.27005
y	-41.95309	41.10767	-0.84542
z	-1.29347	1.43199	0.13852
μ [Debye]			3.89398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18553687	Eh
Final Single Point Energy	-1805.21770471
Nuclear Repulsion	3135.30636868	Eh
Dispersion correction	-0.032167847	Eh

Report data

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