flumiclorac-pentyl_CONF666_gas

Title:	flumiclorac-pentyl_CONF666_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364065
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_CONF666_gas
Cl	3.710933	2.509878	2.390618
F	-1.306361	2.389885	2.107253
O	-1.425812	2.021278	-1.926907
O	-2.000867	-0.761125	1.632635
O	3.514690	0.818470	0.110501
O	2.972076	-1.789844	0.138193
O	4.036241	-2.126384	-1.809102
N	-1.339707	0.700384	-0.031635
C	-5.653459	0.338155	-1.867817
C	-5.543588	-1.032757	-1.199740
C	-4.290297	0.863474	-2.323091
C	-4.677328	-0.982651	0.059786
C	-3.283587	0.619739	-1.259963
C	-3.456034	-0.185237	-0.212330
C	-1.930822	1.233495	-1.179298
C	-2.224906	-0.162309	0.620344
C	-0.124113	1.136985	0.520638
C	1.091634	0.725300	-0.006093
C	-0.136796	1.979999	1.615454
C	2.289394	1.145787	0.553217
C	0.396234	-3.196147	-0.475304
C	1.036940	2.401781	2.203390
C	1.769144	-3.855597	-0.507122
C	2.242471	1.985561	1.670338
C	-0.629822	-3.955136	-1.307763
C	2.813615	-3.195869	0.375470
C	-1.994261	-3.282663	-1.312818
C	3.686340	0.110083	-1.081819
C	3.590842	-1.403466	-0.961357
H	-6.332408	0.287134	-2.720193
H	-6.094347	1.048612	-1.162372
H	-6.536531	-1.410347	-0.951728
H	-5.106792	-1.745785	-1.905417
H	-3.970764	0.365944	-3.244652
H	-4.337685	1.927912	-2.563217
H	-5.225285	-0.528216	0.891898
H	-4.409799	-1.986784	0.395833
H	1.067896	0.055627	-0.853494
H	0.463476	-2.171065	-0.851770
H	0.041193	-3.108721	0.556688
H	2.132466	-3.920733	-1.534289
H	1.682176	-4.888501	-0.153172
H	1.013223	3.056050	3.063615
H	-0.264185	-4.051546	-2.334568
H	-0.726389	-4.975907	-0.925618
H	2.517793	-3.251889	1.422838
H	3.778068	-3.696801	0.265211
H	-2.718212	-3.846407	-1.902028
H	-2.388013	-3.191590	-0.299129
H	-1.937653	-2.277863	-1.736410
H	4.692416	0.340664	-1.433616
H	2.998750	0.441454	-1.870573

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	1.717583
F2	C19	1.333325
O3	C15	1.197730
O4	C16	1.197292
O5	C20	1.343311
O5	C28	1.397463
O6	C26	1.434683
O6	C29	1.319534
O7	C29	1.199859
N8	C15	1.396694
N8	C16	1.397460
N8	C17	1.404740
C9	C11	1.530178
C9	H30	1.090926
C9	H31	1.093976
C9	C10	1.528986
C10	H32	1.090880
C10	H33	1.094157
C10	C12	1.529484
C11	C13	1.484289
C11	H34	1.094948
C11	H35	1.092215
C12	C14	1.483737
C12	H36	1.095070
C12	H37	1.092146
C13	C14	1.332389
C13	C15	1.487675
C14	C16	1.486455
C17	C18	1.387433
C17	C19	1.381831
C18	H38	1.080330
C18	C20	1.387179
C19	C22	1.378849
C20	C24	1.398350
C21	H39	1.094094
C21	C23	1.523407
C21	H40	1.094854
C21	C25	1.523760
C22	C24	1.382277
C22	H43	1.081026
C23	H42	1.095324
C23	H41	1.091475
C23	C26	1.518265
C25	H44	1.094218
C25	C27	1.521164
C25	H45	1.094227
C26	H47	1.092364
C26	H46	1.089784
C27	H50	1.091906
C27	H48	1.090450
C27	H49	1.091284
C28	H51	1.090467
C28	H52	1.097597
C28	C29	1.521335

Total SCF energy

	Value	Units
Total Energy	-1805.18407633	Eh
Nuclear Repulsion	3099.46945915	Eh
Electronic Energy	-4904.65353549	Eh
One Electron Energy	-8636.57270775	Eh
Two Electron Energy	3731.91917227	Eh
Potential Energy	-3604.20364476	Eh
Kinetic Energy	1799.01956842	Eh
Virial Ratio	2.00342659
Dispersion correction	-0.030919748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.09313	29.63869	-1.45443
y	-39.54948	38.68420	-0.86528
z	-23.88524	23.46183	-0.42341
μ [Debye]			4.43422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18407633	Eh
Final Single Point Energy	-1805.21499608
Nuclear Repulsion	3099.46945915	Eh
Dispersion correction	-0.030919748	Eh

Report data

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