Metaflumizone_Z_CONF43_water

Title:	Metaflumizone_Z_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346476
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_CONF43_water
F	7.525806	-3.946567	0.205783
F	6.352226	-3.579578	1.967962
F	7.236305	-1.936100	0.906311
F	-6.761233	2.354464	-1.091818
F	-8.347414	2.219147	0.361327
F	-7.515261	0.436771	-0.513563
O	-6.371701	1.634491	0.979483
O	-1.387913	-2.681381	0.449956
N	1.277911	-0.602102	-0.259080
N	0.589548	-1.733387	-0.060928
N	-1.253623	-0.401345	0.196101
N	-1.761036	5.504174	0.029912
C	3.160775	0.784968	-0.658699
C	2.526398	-0.575668	-0.502472
C	3.395680	-1.763962	-0.667065
C	2.162328	1.894522	-0.517933
C	4.568789	-1.883140	0.071743
C	5.389145	-2.992223	-0.095825
C	3.065693	-2.760894	-1.585560
C	1.498927	2.391013	-1.636295
C	1.830156	2.389678	0.741000
C	5.047162	-3.990314	-0.999145
C	3.885383	-3.865484	-1.745234
C	6.626328	-3.115007	0.739636
C	0.508541	3.348140	-1.507280
C	0.841403	3.344393	0.889672
C	0.173452	3.820030	-0.238877
C	-2.563219	0.024087	0.397821
C	-0.752509	-1.662525	0.219478
C	-2.788902	1.399148	0.279534
C	-3.638871	-0.807452	0.711777
C	-5.103666	1.092498	0.753284
C	-4.049503	1.936972	0.452655
C	-4.904293	-0.267001	0.889452
C	-0.887109	4.759954	-0.092775
C	-7.224365	1.655548	-0.054572
H	3.955222	0.892179	0.085747
H	3.652393	0.828765	-1.634140
H	4.831782	-1.109506	0.782206
H	2.174774	-2.668301	-2.193883
H	1.750047	2.015351	-2.620228
H	2.341311	2.012883	1.617978
H	5.675528	-4.859480	-1.137307
H	3.621524	-4.631961	-2.460880
H	-0.011033	3.720548	-2.379813
H	0.579045	3.713757	1.871824
H	1.026821	-2.647887	-0.016654
H	-0.579513	0.327137	-0.007962
H	-1.961989	2.057929	0.044920
H	-3.514467	-1.871197	0.823670
H	-4.196073	3.006002	0.365734
H	-5.726131	-0.920813	1.149922

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	1.336245
F2	C24	1.341545
F3	C24	1.337787
F4	C36	1.333737
F5	C36	1.323577
F6	C36	1.334433
O7	C36	1.340429
O7	C32	1.397439
O8	C29	1.222672
N9	C14	1.272265
N9	N10	1.338997
N10	C29	1.372868
N10	H47	1.014632
N11	C28	1.391663
N11	C29	1.357290
N11	H48	1.013288
N12	C35	1.154411
C13	C14	1.509361
C13	H38	1.093202
C13	C16	1.499274
C13	H37	1.094002
C14	C15	1.481481
C15	C17	1.391483
C15	C19	1.395134
C16	C20	1.391883
C16	C21	1.392993
C17	H39	1.082789
C17	C18	1.389650
C18	C24	1.497896
C18	C22	1.388929
C19	C23	1.384741
C19	H40	1.082759
C20	H41	1.082731
C20	C25	1.383330
C21	C26	1.382468
C21	H42	1.082749
C22	C23	1.386348
C22	H43	1.081380
C23	H44	1.081322
C25	H45	1.081646
C25	C27	1.394206
C26	H46	1.081612
C26	C27	1.394995
C27	C35	1.424638
C28	C31	1.395368
C28	C30	1.398470
C30	C33	1.381427
C30	H49	1.082969
C31	H50	1.076824
C31	C34	1.387425
C32	C34	1.380771
C32	C33	1.383754
C33	H51	1.082526
C34	H52	1.082004

Solvation input


CPCM Dielectric	-0.05353526Eh
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	-1892.95513830	Eh
Nuclear Repulsion	3653.58247230	Eh
Electronic Energy	-5546.53761059	Eh
One Electron Energy	-9860.32488394	Eh
Two Electron Energy	4313.78727334	Eh
Potential Energy	-3778.70832788	Eh
Kinetic Energy	1885.75318959	Eh
Virial Ratio	2.00381914
Dispersion correction	-0.027836788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.08885	-9.61921	4.46964
y	4.01245	-5.15918	-1.14672
z	-7.05077	5.51823	-1.53254
μ [Debye]			12.35883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.9551383	Eh
Final Single Point Energy	-1892.98297509
CPCM Dielectric	-0.05353526	Eh
Nuclear Repulsion	3653.5824723	Eh
Dispersion correction	-0.027836788	Eh

Report data

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