Metaflumizone_Z_CONF42_water

Title:	Metaflumizone_Z_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346477
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_CONF42_water
F	5.054083	-3.855719	0.969282
F	6.183560	-2.098452	1.458976
F	6.664339	-3.221366	-0.310427
F	-9.765448	0.045779	0.403268
F	-8.189112	-0.145059	1.857079
F	-8.347641	-1.570677	0.267159
O	-7.763429	0.522870	-0.226139
O	-1.822576	-1.643769	-2.134772
N	0.304607	-0.112952	0.134677
N	-0.113345	-0.852037	-0.906630
N	-2.249246	-0.206063	-0.395231
N	6.301475	5.606404	-0.576997
C	1.920374	0.805649	1.622118
C	1.541957	-0.025226	0.426432
C	2.660239	-0.632892	-0.332602
C	2.880399	1.888461	1.208442
C	3.576846	-1.437657	0.331910
C	4.682392	-1.941008	-0.340430
C	2.865566	-0.331541	-1.678512
C	2.408649	3.006784	0.524319
C	4.247610	1.756604	1.433490
C	4.882081	-1.646131	-1.682006
C	3.967585	-0.840517	-2.345251
C	5.649219	-2.780417	0.434692
C	3.281029	3.977251	0.068615
C	5.134863	2.717127	0.981603
C	4.649516	3.828897	0.295300
C	-3.635047	-0.079065	-0.415185
C	-1.448642	-0.944009	-1.203680
C	-4.483619	-0.702523	-1.330711
C	-4.193027	0.748659	0.563922
C	-6.383835	0.302191	-0.263861
C	-5.854744	-0.509752	-1.247525
C	-5.558649	0.942180	0.644183
C	5.559979	4.813915	-0.184459
C	-8.492505	-0.279082	0.564754
H	1.017465	1.232377	2.058972
H	2.385051	0.169882	2.380019
H	3.425492	-1.660029	1.381341
H	2.179307	0.321951	-2.202463
H	1.346905	3.116489	0.341690
H	4.625722	0.889284	1.960121
H	5.739973	-2.024895	-2.219865
H	4.124482	-0.598813	-3.387451
H	2.908720	4.842482	-0.462858
H	6.196655	2.606274	1.154638
H	0.519136	-1.418074	-1.462870
H	-1.770855	0.310904	0.331570
H	-4.100803	-1.339106	-2.110149
H	-3.547761	1.249161	1.276065
H	-6.502379	-0.990863	-1.968670
H	-5.964848	1.597509	1.402971

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	1.340242
F2	C24	1.341549
F3	C24	1.334206
F4	C36	1.323630
F5	C36	1.334209
F6	C36	1.333329
O7	C32	1.397642
O7	C36	1.341712
O8	C29	1.223284
N9	N10	1.343596
N9	C14	1.274304
N10	C29	1.371027
N10	H47	1.014807
N11	C28	1.391751
N11	C29	1.356142
N11	H48	1.012103
N12	C35	1.154098
C13	H37	1.090038
C13	C14	1.504399
C13	C16	1.505077
C13	H38	1.092949
C14	C15	1.481872
C15	C19	1.394434
C15	C17	1.389025
C16	C21	1.391869
C16	C20	1.393276
C17	H39	1.083357
C17	C18	1.388393
C18	C22	1.388040
C18	C24	1.496722
C19	H40	1.082833
C19	C23	1.384934
C20	C25	1.382215
C20	H41	1.082908
C21	C26	1.383483
C21	H42	1.082845
C22	H43	1.081080
C22	C23	1.387520
C23	H44	1.081304
C25	C27	1.395045
C25	H45	1.081528
C26	H46	1.081495
C26	C27	1.393774
C27	C35	1.424560
C28	C31	1.398256
C28	C30	1.395336
C30	H49	1.076712
C30	C33	1.387106
C31	H50	1.083521
C31	C34	1.381599
C32	C34	1.383858
C32	C33	1.380863
C33	H51	1.082104
C34	H52	1.081764

Solvation input


CPCM Dielectric	-0.05376667Eh
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	-1892.95573763	Eh
Nuclear Repulsion	3561.70966781	Eh
Electronic Energy	-5454.66540544	Eh
One Electron Energy	-9676.02146685	Eh
Two Electron Energy	4221.35606141	Eh
Potential Energy	-3778.72373376	Eh
Kinetic Energy	1885.76799613	Eh
Virial Ratio	2.00381157
Dispersion correction	-0.025941301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.51251	-18.61057	0.90194
y	17.87930	-18.03914	-0.15983
z	-5.80731	7.07376	1.26645
μ [Debye]			3.97280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95573763	Eh
Final Single Point Energy	-1892.98167893
CPCM Dielectric	-0.05376667	Eh
Nuclear Repulsion	3561.70966781	Eh
Dispersion correction	-0.025941301	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License