flumioxazin_CONF5_water

Title:	flumioxazin_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363746
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_water
F	0.627506	-2.623554	1.130974
O	1.666896	0.669620	2.037336
O	1.821077	-1.137339	-2.126160
O	-3.939120	-1.666522	0.602795
O	-5.598432	0.986556	-0.970546
N	1.360530	-0.269087	-0.042903
N	-3.378260	0.754687	-0.543185
C	3.485793	0.461362	0.447018
C	3.529725	-0.062040	-0.779187
C	4.637355	1.057113	1.165339
C	4.734666	-0.110442	-1.642359
C	5.935239	0.680908	0.448822
C	5.811825	0.812614	-1.068413
C	2.103028	0.333736	0.965660
C	2.178995	-0.572434	-1.123952
C	0.006134	-0.627054	0.081302
C	-0.996177	0.221502	-0.367853
C	-2.329153	-0.113628	-0.194058
C	-0.341261	-1.818448	0.692052
C	-2.645652	-1.331196	0.413603
C	-1.657638	-2.193274	0.853015
C	-4.651543	0.290734	-0.654426
C	-4.812361	-1.188762	-0.403987
C	-3.095111	2.163695	-0.775872
C	-2.506783	2.808035	0.392075
C	-2.000051	3.341499	1.341038
H	4.514926	2.144043	1.204222
H	4.651874	0.717696	2.203507
H	5.096377	-1.141531	-1.701472
H	4.479837	0.178662	-2.664475
H	6.746911	1.311569	0.812920
H	6.199695	-0.349167	0.702358
H	6.769363	0.589475	-1.539976
H	5.570179	1.847954	-1.323109
H	-0.703934	1.149170	-0.839283
H	-1.916300	-3.131765	1.326092
H	-5.827492	-1.384579	-0.066926
H	-4.650512	-1.725931	-1.346563
H	-2.433438	2.277583	-1.637361
H	-4.027083	2.657734	-1.042330
H	-1.551616	3.813997	2.186915

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	1.333926
O2	C14	1.204790
O3	C15	1.204842
O4	C20	1.349554
O4	C23	1.415773
O5	C22	1.216840
N6	C16	1.406398
N6	C14	1.389927
N6	C15	1.389450
N7	C22	1.359734
N7	C24	1.455892
N7	C18	1.405876
C8	C10	1.482228
C8	C9	1.333963
C8	C14	1.482335
C9	C15	1.484532
C9	C11	1.483001
C10	H28	1.092340
C10	H27	1.094494
C10	C12	1.529519
C11	H30	1.092355
C11	H29	1.094291
C11	C13	1.530267
C12	H31	1.090464
C12	C13	1.527933
C12	H32	1.093285
C13	H34	1.093248
C13	H33	1.090432
C16	C17	1.387953
C16	C19	1.383155
C17	C18	1.385403
C17	H35	1.080842
C18	C20	1.397102
C19	C21	1.378134
C20	C21	1.382907
C21	H36	1.082346
C22	C23	1.509136
C23	H38	1.096903
C23	H37	1.087403
C24	C25	1.457877
C24	H39	1.092220
C24	H40	1.087955
C25	C26	1.200788
C26	H41	1.067640

Solvation input


CPCM Dielectric	-0.04896537Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1243.39576258	Eh
Nuclear Repulsion	2291.21879048	Eh
Electronic Energy	-3534.61455306	Eh
One Electron Energy	-6249.26350827	Eh
Two Electron Energy	2714.64895521	Eh
Potential Energy	-2481.74879371	Eh
Kinetic Energy	1238.35303113	Eh
Virial Ratio	2.00407213
Dispersion correction	-0.020468787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.86838	-18.69802	2.17037
y	10.91041	-10.50286	0.40755
z	-4.54155	3.89958	-0.64197
μ [Debye]			5.84542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1243.39576258	Eh
Final Single Point Energy	-1243.41623137
CPCM Dielectric	-0.04896537	Eh
Nuclear Repulsion	2291.21879048	Eh
Dispersion correction	-0.020468787	Eh

Report data

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