Metaflumizone_E_CONF66_water

Title:	Metaflumizone_E_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346554
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_CONF66_water
F	-0.709597	-6.177355	1.142419
F	0.486577	-4.590720	0.321678
F	-0.719393	-5.803049	-0.975940
F	6.310517	3.210533	1.112514
F	8.074827	1.985474	0.946925
F	6.364309	1.285271	2.051438
O	6.339075	1.392006	-0.174765
O	0.154283	2.382910	-2.236691
N	-1.545043	-0.330409	-0.926532
N	-1.318218	0.830549	-1.547823
N	0.892268	0.604975	-0.985501
N	-5.497348	5.801375	1.788512
C	-3.958120	-0.114704	-1.350097
C	-2.726780	-0.804057	-0.823606
C	-2.830873	-2.121142	-0.165668
C	-4.286467	1.179650	-0.647003
C	-1.767180	-3.018318	-0.241824
C	-1.840848	-4.252231	0.386030
C	-3.969184	-2.489809	0.550920
C	-4.203948	1.286790	0.740321
C	-4.697070	2.286617	-1.386441
C	-2.976181	-4.612305	1.102484
C	-4.034690	-3.721638	1.182678
C	-0.698673	-5.205651	0.225630
C	-4.522107	2.471484	1.378231
C	-5.019335	3.478481	-0.763509
C	-4.929227	3.571395	0.623940
C	2.249458	0.873823	-0.825877
C	-0.046192	1.343467	-1.625753
C	2.886091	2.044681	-1.239232
C	3.003849	-0.113557	-0.185497
C	4.963073	1.233275	-0.356469
C	4.241802	2.218620	-1.000390
C	4.353491	0.060582	0.052756
C	-5.244747	4.800701	1.271660
C	6.751291	1.959552	0.967206
H	-3.831236	0.075430	-2.421327
H	-4.815492	-0.785457	-1.282451
H	-0.889621	-2.744989	-0.813221
H	-4.808012	-1.811530	0.639009
H	-3.881889	0.441808	1.336029
H	-4.757581	2.218033	-2.465357
H	-3.050036	-5.573126	1.592735
H	-4.918670	-3.990236	1.744540
H	-4.452793	2.546723	2.454860
H	-5.331780	4.333156	-1.348045
H	-2.039220	1.339145	-2.047778
H	0.556911	-0.251131	-0.561158
H	2.347431	2.831146	-1.740108
H	2.526055	-1.031648	0.134007
H	4.726911	3.125780	-1.335724
H	4.921188	-0.721336	0.539197

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	1.335975
F2	C24	1.338724
F3	C24	1.342045
F4	C36	1.334297
F5	C36	1.323945
F6	C36	1.334155
O7	C32	1.396994
O7	C36	1.340197
O8	C29	1.222243
N9	N10	1.336142
N9	C14	1.277278
N10	C29	1.373757
N10	H47	1.014134
N11	C28	1.392740
N11	H48	1.012644
N11	C29	1.354991
N12	C35	1.154249
C13	H37	1.095347
C13	H38	1.090675
C13	C14	1.506187
C13	C16	1.509141
C14	C15	1.475951
C15	C17	1.393617
C15	C19	1.394692
C16	C21	1.393104
C16	C20	1.393900
C17	C18	1.386423
C17	H39	1.082272
C18	C22	1.389943
C18	C24	1.496430
C19	C23	1.385934
C19	H40	1.082338
C20	H41	1.082859
C20	C25	1.382626
C21	C26	1.382910
C21	H42	1.082786
C22	H43	1.081193
C22	C23	1.385698
C23	H44	1.081321
C25	C27	1.394455
C25	H45	1.081478
C26	C27	1.393473
C26	H46	1.081561
C27	C35	1.424882
C28	C30	1.395375
C28	C31	1.397895
C30	C33	1.387535
C30	H49	1.076828
C31	C34	1.381529
C31	H50	1.083172
C32	C33	1.380497
C32	C34	1.383569
C33	H51	1.081998
C34	H52	1.081804

Solvation input


CPCM Dielectric	-0.05644477Eh
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	-1892.95771885	Eh
Nuclear Repulsion	3602.22154554	Eh
Electronic Energy	-5495.17926439	Eh
One Electron Energy	-9757.50297269	Eh
Two Electron Energy	4262.32370830	Eh
Potential Energy	-3778.71102623	Eh
Kinetic Energy	1885.75330737	Eh
Virial Ratio	2.00382044
Dispersion correction	-0.025079440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.20200	40.90532	-3.29668
y	9.56151	-12.91320	-3.35168
z	-9.42703	8.70454	-0.72249
μ [Debye]			12.08994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95771885	Eh
Final Single Point Energy	-1892.98279829
CPCM Dielectric	-0.05644477	Eh
Nuclear Repulsion	3602.22154554	Eh
Dispersion correction	-0.025079440	Eh

Report data

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