flupoxam_CONF212_gas

Title:	flupoxam_CONF212_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371965
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_CONF212_gas
Cl	2.169997	-3.250087	-1.691321
F	5.112033	-0.661191	1.433618
F	5.527831	1.340187	2.182769
F	3.365922	1.044423	3.938260
F	5.003257	-0.332362	4.181633
F	3.172390	-1.003385	3.277965
O	2.353215	0.315859	0.886541
O	-3.876751	2.018297	2.948010
N	-2.376920	0.283820	-0.471376
N	-2.594954	0.696420	0.777674
N	-4.186550	1.468712	-0.587853
N	-5.450289	2.752561	1.484523
C	-1.292791	-0.580621	-0.750365
C	1.045385	-1.096717	-0.504319
C	-0.042083	-0.277831	-0.234266
C	2.416690	-0.802063	0.040279
C	-3.338379	0.767750	-1.298748
C	-1.492663	-1.714740	-1.520026
C	0.837284	-2.216073	-1.306243
C	3.517855	1.054505	1.047696
C	-3.415962	0.582449	-2.748917
C	-0.413897	-2.530294	-1.808216
C	4.543879	0.433261	1.992050
C	-3.691594	1.401474	0.666890
C	-2.283957	0.613872	-3.561286
C	-4.670978	0.423447	-3.331910
C	4.008290	0.022489	3.377463
C	-2.408007	0.467242	-4.932658
C	-4.789618	0.273375	-4.703448
C	-3.658734	0.291218	-5.506667
C	-4.331361	2.080743	1.831121
H	0.077980	0.595674	0.390104
H	2.790503	-1.684841	0.570143
H	3.107006	-0.624916	-0.796841
H	-2.475199	-1.966196	-1.894155
H	4.033256	1.236497	0.092965
H	3.225393	2.025423	1.451466
H	-0.547175	-3.416570	-2.412213
H	-1.303956	0.768743	-3.130086
H	-5.550851	0.417869	-2.702673
H	-1.523930	0.497897	-5.555132
H	-5.768006	0.143537	-5.146244
H	-3.752161	0.174778	-6.578188
H	-5.758274	2.784251	0.528862
H	-5.956252	3.261771	2.186113

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	1.730201
F2	C23	1.353688
F3	C23	1.351684
F4	C27	1.330969
F5	C27	1.327617
F6	C27	1.327044
O7	C20	1.388508
O7	C16	1.403545
O8	C31	1.207481
N9	N10	1.333380
N9	C17	1.357621
N9	C13	1.414365
N10	C24	1.308432
N11	C24	1.350512
N11	C17	1.310005
N12	C31	1.350359
N12	H45	1.003754
N12	H44	1.004563
C13	C15	1.386474
C13	C18	1.385118
C14	C16	1.504621
C14	C19	1.392604
C14	C15	1.387836
C15	H32	1.080400
C16	H33	1.095349
C16	H34	1.099403
C17	C21	1.464017
C18	H35	1.081009
C18	C22	1.382721
C19	C22	1.384256
C20	H37	1.091442
C20	H36	1.100123
C20	C23	1.526589
C21	C25	1.393688
C21	C26	1.392921
C22	H38	1.080768
C23	C27	1.541090
C24	C31	1.492026
C25	H39	1.081813
C25	C28	1.384756
C26	C29	1.384815
C26	H40	1.081733
C28	C30	1.387368
C28	H41	1.081668
C29	C30	1.387219
C29	H42	1.081744
C30	H43	1.081871

Total SCF energy

	Value	Units
Total Energy	-2061.54229237	Eh
Nuclear Repulsion	3219.38856657	Eh
Electronic Energy	-5280.93085894	Eh
One Electron Energy	-9236.21472331	Eh
Two Electron Energy	3955.28386437	Eh
Potential Energy	-4116.45368756	Eh
Kinetic Energy	2054.91139519	Eh
Virial Ratio	2.00322685
Dispersion correction	-0.022455568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.02058	41.52478	-0.49580
y	8.06814	-8.01709	0.05105
z	-33.16796	30.28373	-2.88423
μ [Debye]			7.43979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54229237	Eh
Final Single Point Energy	-2061.56474794
Nuclear Repulsion	3219.38856657	Eh
Dispersion correction	-0.022455568	Eh

Report data

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