flumioxazin_CONF1_water

Title:	flumioxazin_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363750
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_CONF1_water
F	0.622298	-2.926434	-0.654827
O	1.506626	1.092185	-1.987215
O	2.024822	-1.568572	1.660252
O	-3.933120	-1.781233	-0.442484
O	-5.502365	1.251367	0.402496
N	1.393065	-0.340184	-0.184280
N	-3.335720	0.853279	-0.127638
C	3.446511	0.607028	-0.616771
C	3.599152	-0.177723	0.451079
C	4.523144	1.410130	-1.246074
C	4.865208	-0.362950	1.200406
C	5.880629	0.943142	-0.717123
C	5.858540	0.726865	0.795623
C	2.033651	0.531901	-1.060408
C	2.295236	-0.809508	0.764801
C	0.035729	-0.694820	-0.248033
C	-0.956958	0.264889	-0.089621
C	-2.292742	-0.087356	-0.181587
C	-0.331286	-2.008534	-0.480925
C	-2.630063	-1.429154	-0.374163
C	-1.653939	-2.396860	-0.518129
C	-4.591058	0.466123	0.221419
C	-4.771765	-1.019481	0.408021
C	-3.055735	2.271243	-0.290545
C	-2.695185	2.922440	0.964341
C	-2.389996	3.452896	1.997613
H	4.476119	1.324603	-2.334141
H	4.361606	2.468810	-1.019006
H	4.677386	-0.342788	2.276238
H	5.269410	-1.356757	0.982977
H	6.155386	0.007580	-1.212138
H	6.645583	1.674112	-0.980772
H	5.584791	1.663015	1.290043
H	6.854816	0.463157	1.151825
H	-0.659001	1.285875	0.105799
H	-1.923968	-3.432551	-0.678733
H	-4.584896	-1.264203	1.461136
H	-5.799113	-1.287163	0.172160
H	-2.254668	2.389404	-1.021089
H	-3.931607	2.754134	-0.722266
H	-2.123482	3.934347	2.912121

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	1.334955
O2	C14	1.204427
O3	C15	1.204630
O4	C20	1.351512
O4	C23	1.416669
O5	C22	1.216502
N6	C16	1.404348
N6	C14	1.392294
N6	C15	1.391018
N7	C22	1.359266
N7	C24	1.454494
N7	C18	1.405528
C8	C14	1.482778
C8	C10	1.483285
C8	C9	1.333955
C9	C15	1.482488
C9	C11	1.482801
C10	H27	1.092436
C10	H28	1.094741
C10	C12	1.529913
C11	H30	1.094672
C11	H29	1.092290
C11	C13	1.529135
C12	H32	1.090405
C12	C13	1.528288
C12	H31	1.093530
C13	H33	1.093511
C13	H34	1.090407
C16	C19	1.383757
C16	C17	1.389807
C17	C18	1.384505
C17	H35	1.081379
C18	C20	1.396887
C19	C21	1.378982
C20	C21	1.382027
C21	H36	1.082296
C22	C23	1.508143
C23	H37	1.097206
C23	H38	1.087533
C24	H39	1.090580
C24	H40	1.089366
C24	C25	1.459038
C25	C26	1.200906
C26	H41	1.067310

Solvation input


CPCM Dielectric	-0.04830683Eh
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	-1243.39724049	Eh
Nuclear Repulsion	2283.52404318	Eh
Electronic Energy	-3526.92128366	Eh
One Electron Energy	-6233.75505939	Eh
Two Electron Energy	2706.83377572	Eh
Potential Energy	-2481.73838529	Eh
Kinetic Energy	1238.34114480	Eh
Virial Ratio	2.00408296
Dispersion correction	-0.020291789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.69756	-18.42728	2.27028
y	12.29946	-11.78326	0.51621
z	3.15364	-3.03610	0.11754
μ [Debye]			5.92541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1243.39724049	Eh
Final Single Point Energy	-1243.41753228
CPCM Dielectric	-0.04830683	Eh
Nuclear Repulsion	2283.52404318	Eh
Dispersion correction	-0.020291789	Eh

Report data

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