flupoxam_CONF27_gas

Title:	flupoxam_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371953
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_CONF27_gas
Cl	1.074509	-5.021158	-0.657429
F	1.531742	1.469858	1.194806
F	2.921575	1.150709	2.845648
F	3.581145	1.573106	-0.563651
F	4.983317	0.996194	0.974885
F	3.925506	2.869405	1.114497
O	2.513621	-0.894995	0.000337
O	-6.147600	0.141623	1.630636
N	-2.472322	-0.340471	-0.143948
N	-3.635799	-0.506236	0.487661
N	-3.377822	1.629911	-0.108249
N	-5.816488	2.294946	0.985062
C	-1.605111	-1.449980	-0.271544
C	0.618763	-2.378569	-0.317547
C	-0.229688	-1.286682	-0.201697
C	2.119116	-2.204117	-0.298842
C	-2.328414	0.960423	-0.515286
C	-2.158503	-2.711524	-0.434039
C	0.050312	-3.635852	-0.490562
C	2.626119	-0.614057	1.361517
C	-1.204310	1.543366	-1.251451
C	-1.322664	-3.807556	-0.540213
C	2.703998	0.892630	1.536789
C	-4.147515	0.695891	0.490953
C	-0.680896	2.754728	-0.809165
C	-0.666682	0.934663	-2.383060
C	3.817873	1.599282	0.738995
C	0.388979	3.334296	-1.470273
C	0.400866	1.519506	-3.042700
C	0.936249	2.714340	-2.582902
C	-5.476097	0.993866	1.099802
H	0.192907	-0.304146	-0.058873
H	2.574278	-2.927031	0.390592
H	2.517590	-2.431823	-1.290823
H	-3.231497	-2.835578	-0.461445
H	1.760820	-0.962165	1.943221
H	3.520663	-1.075519	1.799379
H	-1.739469	-4.796816	-0.666435
H	-1.108791	3.231828	0.062169
H	-1.082753	0.006639	-2.753628
H	0.800572	4.267739	-1.110782
H	0.815622	1.040954	-3.919536
H	1.776684	3.163407	-3.094925
H	-5.213841	2.945756	0.513027
H	-6.697303	2.609611	1.349526

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	1.730866
F2	C23	1.350677
F3	C23	1.351687
F4	C27	1.324240
F5	C27	1.333274
F6	C27	1.328834
O7	C16	1.399622
O7	C20	1.394415
O8	C31	1.207899
N9	C13	1.413982
N9	N10	1.334199
N9	C17	1.360488
N10	C24	1.306512
N11	C24	1.350505
N11	C17	1.309638
N12	C31	1.349756
N12	H45	1.003834
N12	H44	1.004766
C13	C18	1.387134
C13	C15	1.386843
C14	C16	1.510577
C14	C15	1.387627
C14	C19	1.390623
C15	H32	1.079056
C16	H33	1.097769
C16	H34	1.093004
C17	C21	1.464709
C18	C22	1.382456
C18	H35	1.080489
C19	C22	1.384562
C20	C23	1.518845
C20	H36	1.099227
C20	H37	1.097670
C21	C25	1.391753
C21	C26	1.392875
C22	H38	1.080876
C23	C27	1.541606
C24	C31	1.491515
C25	H39	1.081638
C25	C28	1.384773
C26	H40	1.082434
C26	C29	1.384494
C28	H41	1.081646
C28	C30	1.386288
C29	H42	1.081608
C29	C30	1.387688
C30	H43	1.081739

Total SCF energy

	Value	Units
Total Energy	-2061.54119609	Eh
Nuclear Repulsion	3414.02664974	Eh
Electronic Energy	-5475.56784583	Eh
One Electron Energy	-9625.33978420	Eh
Two Electron Energy	4149.77193837	Eh
Potential Energy	-4116.47196582	Eh
Kinetic Energy	2054.93076973	Eh
Virial Ratio	2.00321686
Dispersion correction	-0.025552333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.20833	23.69587	1.48754
y	0.99189	-0.82764	0.16425
z	-11.17886	10.23279	-0.94607
μ [Debye]			4.50035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54119609	Eh
Final Single Point Energy	-2061.56674842
Nuclear Repulsion	3414.02664974	Eh
Dispersion correction	-0.025552333	Eh

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