Metaflumizone_E_CONF81_water

Title:	Metaflumizone_E_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346548
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_CONF81_water
F	-4.991419	-5.171965	0.361071
F	-3.913636	-6.300448	-1.115832
F	-4.763077	-4.392251	-1.626788
F	7.441141	3.076035	1.194608
F	8.758645	2.773822	-0.481430
F	7.791499	1.094194	0.457965
O	6.645736	2.521766	-0.811062
O	0.490169	2.873932	1.522622
N	-0.776561	-0.283903	0.890645
N	-0.714241	0.994657	1.273617
N	1.472019	1.023556	0.581416
N	-5.848414	4.534068	-2.525775
C	-3.152872	-0.345162	1.493491
C	-1.868799	-0.941083	0.979794
C	-1.803595	-2.358318	0.570606
C	-3.734218	0.721465	0.597495
C	-2.941642	-3.039015	0.149073
C	-2.864742	-4.374282	-0.237159
C	-0.585061	-3.044790	0.596121
C	-4.292061	1.868168	1.157805
C	-3.741637	0.574355	-0.788352
C	-1.653769	-5.047459	-0.203644
C	-0.514630	-4.369901	0.213466
C	-4.125532	-5.064116	-0.657718
C	-4.846957	2.852374	0.360262
C	-4.289053	1.550894	-1.599769
C	-4.843405	2.693499	-1.024268
C	2.757402	1.469043	0.282643
C	0.449776	1.711929	1.144304
C	3.230688	2.760735	0.516808
C	3.613014	0.534789	-0.308122
C	5.358499	2.155381	-0.410654
C	4.530913	3.096334	0.168835
C	4.908035	0.870057	-0.654335
C	-5.399091	3.708446	-1.855997
C	7.633480	2.364853	0.082807
H	-3.897541	-1.126557	1.647831
H	-2.978199	0.073864	2.489583
H	-3.893676	-2.523944	0.105830
H	0.309667	-2.539475	0.933860
H	-4.285366	1.997352	2.232818
H	-3.312959	-0.307757	-1.247810
H	-1.577825	-6.087274	-0.489453
H	0.433087	-4.889720	0.248927
H	-5.273164	3.740918	0.805866
H	-4.285865	1.431139	-2.674678
H	-1.493142	1.482453	1.702594
H	1.270588	0.062446	0.334611
H	2.607571	3.516071	0.964458
H	3.256919	-0.469989	-0.501704
H	4.881307	4.105451	0.341986
H	5.548179	0.135065	-1.124316

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	1.341388
F2	C24	1.335397
F3	C24	1.340508
F4	C36	1.333745
F5	C36	1.323486
F6	C36	1.334274
O7	C36	1.341366
O7	C32	1.396977
O8	C29	1.222705
N9	N10	1.336139
N9	C14	1.277817
N10	H47	1.014225
N10	C29	1.373367
N11	H48	1.012531
N11	C29	1.354873
N11	C28	1.392815
N12	C35	1.154186
C13	H37	1.090381
C13	C14	1.505938
C13	C16	1.509459
C13	H38	1.094666
C14	C15	1.476564
C15	C17	1.391470
C15	C19	1.398828
C16	C20	1.392862
C16	C21	1.393653
C17	H39	1.083299
C17	C18	1.392130
C18	C22	1.385910
C18	C24	1.497442
C19	H40	1.081642
C19	C23	1.381052
C20	C25	1.382984
C20	H41	1.082768
C21	H42	1.083046
C21	C26	1.382639
C22	H43	1.081050
C22	C23	1.389497
C23	H44	1.081497
C25	H45	1.081539
C25	C27	1.393620
C26	H46	1.081564
C26	C27	1.394293
C27	C35	1.425018
C28	C30	1.395457
C28	C31	1.397822
C30	H49	1.076660
C30	C33	1.387190
C31	C34	1.381791
C31	H50	1.083447
C32	C33	1.380615
C32	C34	1.383603
C33	H51	1.082162
C34	H52	1.082072

Solvation input


CPCM Dielectric	-0.05598611Eh
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	-1892.95776436	Eh
Nuclear Repulsion	3560.64361064	Eh
Electronic Energy	-5453.60137500	Eh
One Electron Energy	-9673.99502440	Eh
Two Electron Energy	4220.39364940	Eh
Potential Energy	-3778.69911798	Eh
Kinetic Energy	1885.74135362	Eh
Virial Ratio	2.00382683
Dispersion correction	-0.025036603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.34126	20.93312	-0.40814
y	6.92684	-10.44012	-3.51328
z	6.46855	-4.76283	1.70571
μ [Debye]			9.98094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95776436	Eh
Final Single Point Energy	-1892.98280096
CPCM Dielectric	-0.05598611	Eh
Nuclear Repulsion	3560.64361064	Eh
Dispersion correction	-0.025036603	Eh

Report data

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