flupoxam_CONF359_water

Title:	flupoxam_CONF359_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371677
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF359_water
Cl	1.232596	-4.752651	-0.077201
F	4.347888	1.286495	1.298354
F	5.808127	1.206581	-0.319913
F	2.453596	2.168119	-0.314328
F	3.617215	1.757433	-2.083170
F	4.266065	3.261232	-0.685266
O	2.806812	-0.633496	-0.026106
O	-1.796930	3.384345	-2.763305
N	-2.030585	0.138289	-0.336750
N	-1.711721	1.055187	-1.245854
N	-3.524639	1.690022	-0.104325
N	-3.647074	4.035847	-1.629775
C	-1.261984	-1.048269	-0.243273
C	0.916674	-2.068183	-0.160337
C	0.118577	-0.934182	-0.209482
C	2.415167	-1.975937	-0.175209
C	-3.123638	0.528661	0.358669
C	-1.882763	-2.285199	-0.224930
C	0.280447	-3.307279	-0.129044
C	4.163632	-0.437710	-0.305531
C	-3.745496	-0.204496	1.461098
C	-1.099021	-3.423954	-0.155776
C	4.505340	1.007951	-0.016517
C	-2.633213	1.966519	-1.074322
C	-2.980940	-0.801031	2.463095
C	-5.136090	-0.274757	1.519898
C	3.690386	2.066640	-0.790705
C	-3.605648	-1.468348	3.504919
C	-5.754562	-0.945978	2.562933
C	-4.991336	-1.545965	3.555184
C	-2.650515	3.196011	-1.904235
H	0.568796	0.047600	-0.228729
H	2.846587	-2.589073	0.625338
H	2.788202	-2.384246	-1.124273
H	-2.959204	-2.373116	-0.277129
H	4.810035	-1.062085	0.325164
H	4.404056	-0.669368	-1.349571
H	-1.565739	-4.398963	-0.142725
H	-1.900900	-0.731638	2.446921
H	-5.733204	0.185840	0.744051
H	-3.007616	-1.924167	4.282609
H	-6.834318	-1.001944	2.598615
H	-5.475284	-2.069747	4.368917
H	-4.323527	3.834325	-0.911763
H	-3.733177	4.898271	-2.144266

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	C19	1.731582
F2	C23	1.353242
F3	C23	1.352315
F4	C27	1.329241
F5	C27	1.330950
F6	C27	1.330253
O7	C20	1.399061
O7	C16	1.406330
O8	C31	1.225593
N9	N10	1.329980
N9	C17	1.353057
N9	C13	1.416829
N10	C24	1.307324
N11	C17	1.312983
N11	C24	1.346100
N12	H44	1.006847
N12	C31	1.331834
N12	H45	1.007914
C13	C15	1.385679
C13	C18	1.384088
C14	C16	1.501403
C14	C15	1.387563
C14	C19	1.393242
C15	H32	1.080261
C16	H34	1.098451
C16	H33	1.096784
C17	C21	1.462729
C18	H35	1.081286
C18	C22	1.384123
C19	C22	1.384651
C20	H37	1.096124
C20	C23	1.513350
C20	H36	1.097933
C21	C26	1.393609
C21	C25	1.394417
C22	H38	1.081036
C23	C27	1.544131
C24	C31	1.483478
C25	H39	1.082388
C25	C28	1.385990
C26	C29	1.385990
C26	H40	1.081958
C28	C30	1.388770
C28	H41	1.081765
C29	C30	1.388186
C29	H42	1.081794
C30	H43	1.081996

Solvation input


CPCM Dielectric	-0.05457528Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.57012113	Eh
Nuclear Repulsion	3272.45343938	Eh
Electronic Energy	-5334.02356051	Eh
One Electron Energy	-9343.70842081	Eh
Two Electron Energy	4009.68486030	Eh
Potential Energy	-4116.44403368	Eh
Kinetic Energy	2054.87391255	Eh
Virial Ratio	2.00325870
Dispersion correction	-0.022205249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.59744	38.00571	-1.59173
y	-12.15402	9.43494	-2.71908
z	10.69945	-8.68362	2.01583
μ [Debye]			9.50733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57012113	Eh
Final Single Point Energy	-2061.59232638
CPCM Dielectric	-0.05457528	Eh
Nuclear Repulsion	3272.45343938	Eh
Dispersion correction	-0.022205249	Eh

Report data

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