Metaflumizone_Z_CONF35_water

Title:	Metaflumizone_Z_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346480
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_Z_CONF35_water
F	4.363622	-4.035519	2.103059
F	6.422365	-4.270608	1.533207
F	4.886799	-5.320785	0.462025
F	-6.734018	2.690183	-0.498161
F	-6.524385	2.161553	1.571930
F	-8.248312	1.507273	0.462931
O	-6.378251	0.556853	0.034532
O	-0.731092	-2.703469	-0.755216
N	1.652641	-0.215438	-0.486901
N	1.128737	-1.442672	-0.612667
N	-0.915754	-0.447261	-0.366340
N	-2.208942	5.344841	0.537578
C	3.346049	1.448942	-0.423230
C	2.902892	0.012313	-0.538654
C	3.958559	-1.015829	-0.690382
C	2.191223	2.381563	-0.219779
C	4.059532	-2.059754	0.228709
C	5.059957	-3.009816	0.091138
C	4.873842	-0.933069	-1.735217
C	1.749899	2.678569	1.066347
C	1.498429	2.901076	-1.310366
C	5.965183	-2.929991	-0.962206
C	5.868062	-1.890000	-1.870667
C	5.177883	-4.152436	1.051797
C	0.629161	3.462800	1.268779
C	0.375334	3.686868	-1.127646
C	-0.062849	3.963774	0.167024
C	-2.291429	-0.248497	-0.272247
C	-0.235026	-1.596628	-0.590605
C	-3.260206	-1.244086	-0.394462
C	-2.714231	1.059580	-0.037356
C	-5.001094	0.383527	-0.047720
C	-4.602323	-0.920943	-0.279741
C	-4.054157	1.388478	0.072875
C	-1.244053	4.734386	0.369079
C	-6.943436	1.715247	0.387980
H	4.055668	1.526193	0.404987
H	3.903191	1.718660	-1.325483
H	3.362443	-2.108877	1.055211
H	4.808057	-0.124322	-2.451656
H	2.282747	2.281553	1.921020
H	1.833841	2.677797	-2.315235
H	6.747659	-3.668109	-1.081690
H	6.571803	-1.823546	-2.688708
H	0.286514	3.681506	2.270953
H	-0.165173	4.078093	-1.978888
H	1.684461	-2.259517	-0.844691
H	-0.341010	0.381396	-0.264719
H	-2.994409	-2.271822	-0.575953
H	-1.981432	1.851218	0.061817
H	-5.344147	-1.703095	-0.374908
H	-4.299751	2.426117	0.246108

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	1.334857
F2	C24	1.339573
F3	C24	1.340746
F4	C36	1.334017
F5	C36	1.332865
F6	C36	1.323470
O7	C32	1.390456
O7	C36	1.336501
O8	C29	1.224041
N9	N10	1.340297
N9	C14	1.271879
N10	H47	1.014840
N10	C29	1.372603
N11	C29	1.354522
N11	H48	1.013573
N11	C28	1.393141
N12	C35	1.154148
C13	H37	1.093376
C13	C16	1.498265
C13	H38	1.094173
C13	C14	1.507851
C14	C15	1.481395
C15	C19	1.391500
C15	C17	1.394526
C16	C20	1.391797
C16	C21	1.392565
C17	H39	1.082336
C17	C18	1.386504
C18	C22	1.391165
C18	C24	1.497449
C19	H40	1.082444
C19	C23	1.386556
C20	H41	1.082596
C20	C25	1.382769
C21	H42	1.082643
C21	C26	1.382822
C22	H43	1.082295
C22	C23	1.384310
C23	H44	1.081138
C25	H45	1.081477
C25	C27	1.394172
C26	H46	1.081581
C26	C27	1.394579
C27	C35	1.424750
C28	C31	1.394633
C28	C30	1.394512
C30	C33	1.385229
C30	H49	1.076953
C31	C34	1.384098
C31	H50	1.083291
C32	C33	1.383652
C32	C34	1.386059
C33	H51	1.082184
C34	H52	1.080287

Solvation input


CPCM Dielectric	-0.05422419Eh
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	-1892.95343825	Eh
Nuclear Repulsion	3674.27431414	Eh
Electronic Energy	-5567.22775240	Eh
One Electron Energy	-9901.94032673	Eh
Two Electron Energy	4334.71257434	Eh
Potential Energy	-3778.71167107	Eh
Kinetic Energy	1885.75823282	Eh
Virial Ratio	2.00381555
Dispersion correction	-0.027653384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.47796	-19.06139	5.41657
y	13.01688	-12.42812	0.58877
z	-12.77943	11.44990	-1.32953
μ [Debye]			14.25528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95343825	Eh
Final Single Point Energy	-1892.98109164
CPCM Dielectric	-0.05422419	Eh
Nuclear Repulsion	3674.27431414	Eh
Dispersion correction	-0.027653384	Eh

Report data

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