flumiclorac-pentyl_CONF18_gas

Title:	flumiclorac-pentyl_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364160
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_CONF18_gas
Cl	4.151942	2.846813	1.103955
F	-0.625610	3.345663	-0.380958
O	-1.262325	0.819405	-1.992408
O	-2.060742	0.453722	2.475114
O	3.252650	0.253307	1.875274
O	3.053308	-1.577010	-0.021805
O	2.274511	-3.140269	1.390574
N	-1.307003	0.793352	0.316118
C	-5.334649	-1.041772	-1.246225
C	-5.827402	-0.478930	0.087234
C	-4.199069	-0.201941	-1.832981
C	-4.725722	-0.469545	1.149309
C	-3.228420	0.130141	-0.761050
C	-3.456898	0.009223	0.546324
C	-1.842028	0.624028	-0.962265
C	-2.237900	0.428940	1.290997
C	-0.016403	1.287883	0.556325
C	0.952801	0.490875	1.150831
C	0.311118	2.571447	0.164706
C	2.247050	0.957663	1.328969
C	0.857495	-2.877133	-2.817621
C	1.591015	3.060536	0.326850
C	1.228734	-2.118231	-1.548479
C	2.552587	2.254073	0.905650
C	-0.576631	-2.629624	-3.279166
C	2.683897	-2.339214	-1.178232
C	-1.634411	-3.097593	-2.288430
C	3.013829	-1.061171	2.285474
C	2.729797	-2.052978	1.165538
H	-4.981926	-2.066898	-1.099349
H	-6.159964	-1.096473	-1.957311
H	-6.187399	0.542678	-0.064898
H	-6.680239	-1.056982	0.446262
H	-3.697977	-0.726746	-2.649524
H	-4.585496	0.724859	-2.270067
H	-5.003361	0.157494	1.999173
H	-4.572378	-1.472526	1.559895
H	0.659930	-0.503643	1.457134
H	1.007469	-3.950677	-2.659830
H	1.539566	-2.589747	-3.623782
H	0.592684	-2.449097	-0.724067
H	1.044821	-1.049466	-1.690364
H	1.835090	4.063624	0.006838
H	-0.712818	-1.564416	-3.483484
H	-0.727966	-3.145046	-4.231100
H	2.892694	-3.398793	-1.016943
H	3.342116	-1.978466	-1.968457
H	-1.612159	-2.525330	-1.359637
H	-2.636560	-2.993163	-2.706532
H	-1.498859	-4.148843	-2.027822
H	2.195350	-1.129970	3.010914
H	3.919938	-1.384253	2.801822

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	1.717149
F2	C19	1.332148
O3	C15	1.198091
O4	C16	1.197553
O5	C20	1.343800
O5	C28	1.397552
O6	C29	1.319465
O6	C26	1.433437
O7	C29	1.200053
N8	C16	1.396336
N8	C15	1.396132
N8	C17	1.402822
C9	H31	1.090771
C9	H30	1.094015
C9	C10	1.528957
C9	C11	1.529425
C10	C12	1.530291
C10	H33	1.091044
C10	H32	1.093812
C11	C13	1.483737
C11	H35	1.095138
C11	H34	1.092363
C12	H36	1.092030
C12	C14	1.484158
C12	H37	1.094562
C13	C15	1.485427
C13	C14	1.332685
C14	C16	1.488844
C17	C19	1.381366
C17	C18	1.388530
C18	C20	1.387337
C18	H38	1.081046
C19	C22	1.379723
C20	C24	1.397580
C21	C25	1.526762
C21	H40	1.094398
C21	C23	1.524622
C21	H39	1.095394
C22	H43	1.080817
C22	C24	1.382032
C23	C26	1.517701
C23	H41	1.092560
C23	H42	1.093716
C25	H44	1.093143
C25	H45	1.093042
C25	C27	1.522975
C26	H46	1.091933
C26	H47	1.089884
C27	H50	1.091521
C27	H49	1.090879
C27	H48	1.091163
C28	H51	1.095858
C28	C29	1.522699
C28	H52	1.091802

Total SCF energy

	Value	Units
Total Energy	-1805.18547262	Eh
Nuclear Repulsion	3123.89470722	Eh
Electronic Energy	-4929.08017984	Eh
One Electron Energy	-8685.42372609	Eh
Two Electron Energy	3756.34354624	Eh
Potential Energy	-3604.21094970	Eh
Kinetic Energy	1799.02547707	Eh
Virial Ratio	2.00342407
Dispersion correction	-0.031256474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.71637	31.49974	-1.21663
y	-39.16055	38.49440	-0.66615
z	-22.58754	21.90208	-0.68546
μ [Debye]			3.93266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18547262	Eh
Final Single Point Energy	-1805.2167291
Nuclear Repulsion	3123.89470722	Eh
Dispersion correction	-0.031256474	Eh

Report data

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