flupoxam_CONF72_gas

Title:	flupoxam_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371915
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_CONF72_gas
Cl	1.753169	-4.015999	-1.599823
F	4.526541	-0.486170	2.590715
F	4.739219	0.319696	0.572133
F	3.650979	2.101515	2.168974
F	2.137468	0.745554	2.870974
F	2.155136	1.357748	0.803784
O	2.203051	-1.815863	1.788166
O	-5.079412	0.449379	2.821242
N	-2.251671	0.059320	-0.143968
N	-3.042828	-0.113712	0.915998
N	-3.593970	1.758435	-0.176186
N	-5.636500	2.273279	1.587728
C	-1.298858	-0.925969	-0.484591
C	0.491158	-2.398622	0.188567
C	-0.452817	-1.420741	0.489666
C	1.402777	-2.863890	1.296674
C	-2.579919	1.205079	-0.792340
C	-1.228087	-1.403152	-1.786021
C	0.571332	-2.843244	-1.126928
C	3.148308	-1.348836	0.877122
C	-1.882738	1.762111	-1.951738
C	-0.284909	-2.358236	-2.106777
C	3.846087	-0.144066	1.479434
C	-3.836441	0.925328	0.859890
C	-2.627443	2.360118	-2.964853
C	-0.491622	1.755860	-2.033935
C	2.925372	1.036511	1.848674
C	-1.989674	2.922845	-4.057846
C	0.141316	2.325706	-3.125679
C	-0.604921	2.903837	-4.142295
C	-4.907316	1.172626	1.869751
H	-0.530985	-1.046768	1.502856
H	0.803005	-3.199002	2.143625
H	2.015312	-3.711726	0.975457
H	-1.904113	-1.036798	-2.546240
H	3.915789	-2.104427	0.653432
H	2.701152	-1.051046	-0.079850
H	-0.215419	-2.732890	-3.118118
H	-3.706443	2.381568	-2.889192
H	0.102754	1.332090	-1.235062
H	-2.575256	3.380008	-4.844137
H	1.221738	2.326821	-3.176480
H	-0.107511	3.346617	-4.994919
H	-5.405418	2.858511	0.804510
H	-6.361258	2.558927	2.220836

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	1.730816
F2	C23	1.347219
F3	C23	1.354974
F4	C27	1.327905
F5	C27	1.323082
F6	C27	1.337255
O7	C20	1.393422
O7	C16	1.407254
O8	C31	1.207493
N9	C17	1.356796
N9	C13	1.412328
N9	N10	1.333941
N10	C24	1.308653
N11	C17	1.309255
N11	C24	1.351411
N12	H44	1.004652
N12	H45	1.003840
N12	C31	1.350068
C13	C15	1.381941
C13	C18	1.387960
C14	C19	1.390915
C14	C16	1.508451
C14	C15	1.392121
C15	H32	1.082830
C16	H34	1.094169
C16	H33	1.090574
C17	C21	1.463062
C18	C22	1.380092
C18	H35	1.081277
C19	C22	1.388699
C20	H36	1.099992
C20	H37	1.097462
C20	C23	1.516953
C21	C26	1.393556
C21	C25	1.392336
C22	H38	1.080743
C23	C27	1.542017
C24	C31	1.492565
C25	H39	1.081862
C25	C28	1.384935
C26	C29	1.384644
C26	H40	1.082156
C28	H41	1.081738
C28	C30	1.387456
C29	H42	1.081616
C29	C30	1.387304
C30	H43	1.081868

Total SCF energy

	Value	Units
Total Energy	-2061.54118863	Eh
Nuclear Repulsion	3359.80966697	Eh
Electronic Energy	-5421.35085560	Eh
One Electron Energy	-9516.63394158	Eh
Two Electron Energy	4095.28308599	Eh
Potential Energy	-4116.47081640	Eh
Kinetic Energy	2054.92962777	Eh
Virial Ratio	2.00321741
Dispersion correction	-0.024262501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.05739	28.36078	0.30339
y	4.69322	-4.48167	0.21155
z	-20.04776	17.54985	-2.49791
μ [Debye]			6.41841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54118863	Eh
Final Single Point Energy	-2061.56545113
Nuclear Repulsion	3359.80966697	Eh
Dispersion correction	-0.024262501	Eh

Report data

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