Metaflumizone_Z_CONF81_gas

Title:	Metaflumizone_Z_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346508
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_CONF81_gas
F	5.861504	-3.143488	1.217863
F	3.963017	-2.752971	2.159526
F	5.406919	-1.174751	1.960905
F	-9.672227	-0.238861	0.432071
F	-8.290327	-1.719070	-0.301625
F	-8.357928	0.220570	-1.211330
O	-7.583829	0.038826	0.866609
O	-1.511951	-2.417160	0.435709
N	0.381697	0.192301	-0.832944
N	0.052266	-1.001540	-0.331916
N	-2.118294	-0.269908	-0.112865
N	7.036769	4.796716	1.551707
C	1.872085	1.768975	-1.826132
C	1.563909	0.416218	-1.249002
C	2.666104	-0.578296	-1.211489
C	3.007065	2.437510	-1.095302
C	3.256437	-0.937126	-0.006383
C	4.288849	-1.868073	0.018031
C	3.123647	-1.155478	-2.393998
C	4.278777	2.501724	-1.651765
C	2.800105	2.976034	0.171931
C	4.737698	-2.439897	-1.161932
C	4.151874	-2.080120	-2.367019
C	4.888705	-2.239507	1.342974
C	5.323959	3.099971	-0.970719
C	3.834014	3.578998	0.863180
C	5.103488	3.645367	0.290763
C	-3.489469	-0.265800	0.139898
C	-1.249680	-1.308413	0.032263
C	-4.201585	0.873625	-0.237653
C	-4.175712	-1.313031	0.755314
C	-6.229913	-0.077513	0.586052
C	-5.563083	0.971896	-0.019123
C	-5.539956	-1.211268	0.972230
C	6.174849	4.279427	0.990606
C	-8.453003	-0.420586	-0.044904
H	2.134303	1.663479	-2.883551
H	0.969561	2.380374	-1.780975
H	2.910756	-0.476647	0.911608
H	2.664369	-0.887243	-3.337339
H	4.457791	2.080248	-2.632943
H	1.815643	2.926823	0.621377
H	5.538629	-3.165333	-1.155017
H	4.499310	-2.529731	-3.287007
H	6.309055	3.148146	-1.413991
H	3.663283	4.002855	1.843296
H	0.709889	-1.771692	-0.298819
H	-1.723969	0.575684	-0.496574
H	-3.687235	1.699376	-0.715327
H	-3.656618	-2.204555	1.064718
H	-6.096438	1.866710	-0.309486
H	-6.060315	-2.022757	1.462723

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	1.333856
F2	C24	1.336900
F3	C24	1.335698
F4	C36	1.321755
F5	C36	1.333578
F6	C36	1.334417
O7	C32	1.387565
O7	C36	1.340664
O8	C29	1.208666
N9	C14	1.273133
N9	N10	1.335968
N10	C29	1.386312
N10	H47	1.013261
N11	C28	1.394284
N11	C29	1.361633
N11	H48	1.008836
N12	C35	1.151229
C13	H37	1.094542
C13	H38	1.091053
C13	C14	1.502665
C13	C16	1.506397
C14	C15	1.485025
C15	C17	1.389076
C15	C19	1.393130
C16	C20	1.389614
C16	C21	1.392379
C17	C18	1.390371
C17	H39	1.083625
C18	C24	1.501088
C18	C22	1.385915
C19	H40	1.082949
C19	C23	1.383091
C20	H41	1.082773
C20	C25	1.383520
C21	C26	1.382157
C21	H42	1.083323
C22	H43	1.080646
C22	C23	1.387395
C23	H44	1.081314
C25	C27	1.391906
C25	H45	1.081307
C26	C27	1.394141
C26	H46	1.081402
C27	C35	1.428155
C28	C31	1.395120
C28	C30	1.395687
C30	C33	1.382422
C30	H49	1.083786
C31	H50	1.077035
C31	C34	1.385125
C32	C33	1.382808
C32	C34	1.382235
C33	H51	1.081421
C34	H52	1.081606

Total SCF energy

	Value	Units
Total Energy	-1892.93694192	Eh
Nuclear Repulsion	3576.10282008	Eh
Electronic Energy	-5469.03976201	Eh
One Electron Energy	-9705.77883512	Eh
Two Electron Energy	4236.73907311	Eh
Potential Energy	-3778.78134884	Eh
Kinetic Energy	1885.84440691	Eh
Virial Ratio	2.00376093
Dispersion correction	-0.025527506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.73131	-23.00484	0.72648
y	15.31997	-15.14806	0.17191
z	-15.49081	13.15598	-2.33484
μ [Debye]			6.23067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93694192	Eh
Final Single Point Energy	-1892.96246943
Nuclear Repulsion	3576.10282008	Eh
Dispersion correction	-0.025527506	Eh

Report data

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