Metaflumizone_E_CONF94_water

Title:	Metaflumizone_E_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346538
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H16F6N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Metaflumizone_E_CONF94_water
F	-0.483858	-5.917374	0.899830
F	-0.904904	-4.390681	2.352499
F	0.516963	-4.019548	0.787022
F	8.088645	1.674388	0.625869
F	6.524844	0.557553	1.594317
F	6.286623	2.660674	1.275002
O	6.287837	1.303253	-0.491285
O	-0.015654	2.820802	-1.734271
N	-1.623084	-0.195999	-1.215789
N	-1.439936	1.093747	-1.510406
N	0.786801	0.764950	-1.096000
N	-5.242187	5.300485	2.713083
C	-4.053413	0.021350	-1.521186
C	-2.784113	-0.726976	-1.207323
C	-2.810355	-2.164942	-0.865714
C	-4.313999	1.171864	-0.578598
C	-1.786209	-2.710471	-0.091619
C	-1.757600	-4.067664	0.185796
C	-3.809895	-3.012603	-1.340141
C	-4.199949	1.006293	0.800987
C	-4.687326	2.415126	-1.082062
C	-2.754537	-4.908397	-0.295971
C	-3.777259	-4.369944	-1.058997
C	-0.659257	-4.601978	1.050697
C	-4.444346	2.060556	1.660950
C	-4.936680	3.479661	-0.234433
C	-4.810944	3.302110	1.141249
C	2.153694	0.982932	-0.952860
C	-0.179849	1.640058	-1.462309
C	2.921835	-0.133069	-0.608494
C	2.790263	2.211631	-1.129383
C	4.900608	1.195198	-0.610920
C	4.289035	-0.033856	-0.437599
C	4.162467	2.310612	-0.954229
C	-5.049708	4.401707	2.015276
C	6.776656	1.545260	0.734627
H	-4.017512	0.393204	-2.549471
H	-4.907206	-0.654573	-1.476915
H	-1.014606	-2.057142	0.294065
H	-4.613449	-2.629174	-1.954648
H	-3.914232	0.046635	1.213567
H	-4.774634	2.556438	-2.152071
H	-2.748017	-5.969394	-0.087728
H	-4.553837	-5.015375	-1.445779
H	-4.349075	1.926107	2.729890
H	-5.219601	4.443154	-0.635809
H	-2.192828	1.718342	-1.776864
H	0.468976	-0.178920	-0.911969
H	2.440603	-1.094291	-0.472482
H	2.240115	3.097434	-1.398464
H	4.865443	-0.914206	-0.186394
H	4.648147	3.266054	-1.103252

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	C24	1.335587
F2	C24	1.341521
F3	C24	1.338747
F4	C36	1.322807
F5	C36	1.333432
F6	C36	1.332774
O7	C36	1.341779
O7	C32	1.396565
O8	C29	1.222735
N9	N10	1.335585
N9	C14	1.276713
N10	C29	1.374259
N10	H47	1.013886
N11	C28	1.391547
N11	H48	1.012803
N11	C29	1.354403
N12	C35	1.154030
C13	H37	1.094045
C13	C14	1.506527
C13	H38	1.089860
C13	C16	1.509987
C14	C15	1.478219
C15	C17	1.394884
C15	C19	1.393804
C16	C20	1.394158
C16	C21	1.392318
C17	C18	1.385551
C17	H39	1.082110
C18	C22	1.390257
C18	C24	1.496630
C19	C23	1.386536
C19	H40	1.081821
C20	C25	1.382294
C20	H41	1.082959
C21	C26	1.383433
C21	H42	1.082825
C22	C23	1.384955
C22	H43	1.081260
C23	H44	1.081321
C25	C27	1.394969
C25	H45	1.081566
C26	H46	1.081418
C26	C27	1.392780
C27	C35	1.424796
C28	C31	1.395020
C28	C30	1.397887
C30	C33	1.381407
C30	H49	1.083527
C31	C34	1.386874
C31	H50	1.076900
C32	C34	1.380892
C32	C33	1.383704
C33	H51	1.081835
C34	H52	1.082110

Solvation input


CPCM Dielectric	-0.05606699Eh
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	-1892.95614090	Eh
Nuclear Repulsion	3632.03665104	Eh
Electronic Energy	-5524.99279194	Eh
One Electron Energy	-9817.29974343	Eh
Two Electron Energy	4292.30695149	Eh
Potential Energy	-3778.73287280	Eh
Kinetic Energy	1885.77673190	Eh
Virial Ratio	2.00380714
Dispersion correction	-0.025268294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.46661	41.10644	-3.36017
y	7.92808	-11.46477	-3.53670
z	-18.15661	15.67822	-2.47840
μ [Debye]			13.90840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.9561409	Eh
Final Single Point Energy	-1892.98140919
CPCM Dielectric	-0.05606699	Eh
Nuclear Repulsion	3632.03665104	Eh
Dispersion correction	-0.025268294	Eh

Report data

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