flumioxazin_CONF5_gas

Title:	flumioxazin_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363756
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15FN2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
flumioxazin_CONF5_gas
F	0.583274	-2.666681	1.209473
O	1.738896	0.623063	2.128465
O	1.766773	-1.075258	-2.096895
O	-3.956092	-1.670704	0.565943
O	-5.547644	0.988621	-1.079732
N	1.368348	-0.307242	0.045349
N	-3.347660	0.756696	-0.552283
C	3.502166	0.431238	0.481513
C	3.511432	-0.067521	-0.753913
C	4.672835	1.029440	1.170533
C	4.690873	-0.091636	-1.655071
C	5.950292	0.693348	0.398449
C	5.764552	0.852558	-1.110856
C	2.132746	0.292344	1.047516
C	2.148782	-0.567721	-1.081289
C	0.011092	-0.648501	0.169892
C	-0.976344	0.209937	-0.290363
C	-2.316890	-0.114089	-0.164690
C	-0.360314	-1.843665	0.758380
C	-2.659242	-1.335886	0.419930
C	-1.686233	-2.205064	0.878067
C	-4.626154	0.299525	-0.714831
C	-4.798449	-1.182153	-0.451913
C	-3.064051	2.158919	-0.799720
C	-2.498353	2.827992	0.364660
C	-2.010831	3.372348	1.314769
H	4.534899	2.113300	1.240496
H	4.729613	0.672951	2.201272
H	5.073146	-1.115087	-1.725105
H	4.398900	0.184289	-2.670684
H	6.767818	1.327091	0.744915
H	6.242594	-0.337213	0.618603
H	6.709615	0.674557	-1.625937
H	5.479764	1.885180	-1.332848
H	-0.664155	1.147345	-0.727247
H	-1.966511	-3.145403	1.332857
H	-5.824287	-1.358534	-0.137083
H	-4.631734	-1.726467	-1.391455
H	-2.389014	2.261021	-1.654882
H	-4.001814	2.632228	-1.087715
H	-1.586557	3.847972	2.166003

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C19	1.330864
O2	C14	1.197056
O3	C15	1.197907
O4	C20	1.347309
O4	C23	1.408644
O5	C22	1.207125
N6	C16	1.405031
N6	C14	1.395760
N6	C15	1.395077
N7	C22	1.367470
N7	C24	1.451857
N7	C18	1.403917
C8	C10	1.484271
C8	C9	1.332338
C8	C14	1.488275
C9	C15	1.488015
C9	C11	1.484503
C10	H28	1.092122
C10	H27	1.094840
C10	C12	1.530022
C11	H30	1.092178
C11	H29	1.094755
C11	C13	1.529856
C12	H31	1.090879
C12	C13	1.529003
C12	H32	1.093601
C13	H34	1.093935
C13	H33	1.090934
C16	C17	1.387004
C16	C19	1.382996
C17	C18	1.384865
C17	H35	1.080307
C18	C20	1.397059
C19	C21	1.379491
C20	C21	1.382789
C21	H36	1.081493
C22	C23	1.514655
C23	H38	1.098549
C23	H37	1.087461
C24	H39	1.094259
C24	H40	1.089202
C24	C25	1.457207
C25	C26	1.198628
C26	H41	1.063403

Total SCF energy

	Value	Units
Total Energy	-1243.37432532	Eh
Nuclear Repulsion	2289.41525279	Eh
Electronic Energy	-3532.78957810	Eh
One Electron Energy	-6245.52422039	Eh
Two Electron Energy	2712.73464229	Eh
Potential Energy	-2481.80361546	Eh
Kinetic Energy	1238.42929015	Eh
Virial Ratio	2.00399299
Dispersion correction	-0.020418414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.84859	-19.34590	1.50269
y	11.10841	-10.78383	0.32458
z	-5.07276	4.76633	-0.30643
μ [Debye]			3.98449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1243.37432532	Eh
Final Single Point Energy	-1243.39474373
Nuclear Repulsion	2289.41525279	Eh
Dispersion correction	-0.020418414	Eh

Report data

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