flupoxam_CONF51_gas

Title:	flupoxam_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371931
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_CONF51_gas
Cl	1.462249	-4.186967	-1.008011
F	3.348464	0.549025	3.317975
F	3.992133	-1.073193	2.008983
F	5.634094	1.155280	2.177906
F	4.084700	2.331834	1.247898
F	4.943170	0.645115	0.207909
O	2.161817	0.068710	-0.013186
O	-6.296977	-0.182789	1.897712
N	-2.823687	-0.209082	-0.303861
N	-3.853896	-0.511397	0.488125
N	-4.017295	1.597620	-0.231493
N	-6.331928	1.980167	1.203866
C	-1.787786	-1.154873	-0.479438
C	0.565148	-1.675851	-0.555753
C	-0.462388	-0.755345	-0.406037
C	2.011359	-1.246199	-0.483387
C	-2.937501	1.068195	-0.750578
C	-2.117215	-2.483992	-0.689431
C	0.219475	-3.004340	-0.786644
C	2.115116	0.238041	1.371228
C	-2.040807	1.745678	-1.687723
C	-1.103155	-3.411114	-0.845096
C	3.491747	0.183980	2.023677
C	-4.545177	0.598578	0.508351
C	-1.764538	3.095893	-1.487445
C	-1.502063	1.092379	-2.794277
C	4.562597	1.096866	1.395610
C	-0.941072	3.776654	-2.368441
C	-0.683030	1.778706	-3.674721
C	-0.395849	3.119190	-3.461406
C	-5.814201	0.735898	1.280315
H	-0.220988	0.283894	-0.231901
H	2.581020	-1.964425	0.113403
H	2.446241	-1.266199	-1.485692
H	-3.152915	-2.791682	-0.717546
H	1.681004	1.219344	1.574301
H	1.482131	-0.504258	1.875252
H	-1.340380	-4.452206	-1.012554
H	-2.198009	3.605992	-0.637623
H	-1.732360	0.051842	-2.981537
H	-0.725326	4.823364	-2.201447
H	-0.273537	1.265811	-4.534412
H	0.246872	3.651720	-4.149550
H	-5.897717	2.685098	0.634918
H	-7.201558	2.180791	1.663392

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	1.729768
F2	C23	1.352403
F3	C23	1.353176
F4	C27	1.327970
F5	C27	1.332423
F6	C27	1.326480
O7	C20	1.395513
O7	C16	1.404533
O8	C31	1.207575
N9	C17	1.357920
N9	C13	1.413661
N9	N10	1.334154
N10	C24	1.307793
N11	C17	1.309845
N11	C24	1.350597
N12	H44	1.004574
N12	H45	1.003828
N12	C31	1.349849
C13	C18	1.385344
C13	C15	1.386250
C14	C15	1.387651
C14	C19	1.392007
C14	C16	1.510418
C15	H32	1.081025
C16	H34	1.092766
C16	H33	1.093856
C17	C21	1.463313
C18	H35	1.080804
C18	C22	1.382789
C19	C22	1.385002
C20	H36	1.092084
C20	H37	1.098052
C20	C23	1.524377
C21	C26	1.393380
C21	C25	1.392665
C22	H38	1.080829
C23	C27	1.540957
C24	C31	1.491713
C25	H39	1.081802
C25	C28	1.384805
C26	C29	1.384573
C26	H40	1.082044
C28	H41	1.081682
C28	C30	1.387119
C29	C30	1.387398
C29	H42	1.081580
C30	H43	1.081767

Total SCF energy

	Value	Units
Total Energy	-2061.54193291	Eh
Nuclear Repulsion	3288.70590889	Eh
Electronic Energy	-5350.24784180	Eh
One Electron Energy	-9374.32389508	Eh
Two Electron Energy	4024.07605328	Eh
Potential Energy	-4116.46754870	Eh
Kinetic Energy	2054.92561579	Eh
Virial Ratio	2.00321974
Dispersion correction	-0.023323574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.81642	36.30453	0.48811
y	10.14852	-9.18083	0.96769
z	-18.28705	16.76387	-1.52318
μ [Debye]			4.75169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54193291	Eh
Final Single Point Energy	-2061.56525648
Nuclear Repulsion	3288.70590889	Eh
Dispersion correction	-0.023323574	Eh

Report data

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