Metaflumizone_E_CONF88_gas

Title:	Metaflumizone_E_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346623
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_CONF88_gas
F	-1.126836	-6.315129	-0.179600
F	0.198435	-4.791970	0.565918
F	-0.130119	-4.994336	-1.550914
F	6.731161	2.419515	-1.291395
F	7.121803	0.319753	-1.118207
F	8.478863	1.734117	-0.230645
O	6.566172	1.461295	0.710318
O	0.218980	2.878362	1.573940
N	-1.425155	-0.070452	0.816585
N	-1.199220	1.160055	1.273999
N	1.043417	0.853406	0.866161
N	-6.620001	5.224082	-2.287357
C	-3.790824	0.157096	1.411177
C	-2.602383	-0.565605	0.833189
C	-2.774286	-1.920445	0.276287
C	-4.365768	1.274383	0.570108
C	-1.714653	-2.828001	0.249958
C	-1.883306	-4.091565	-0.289758
C	-4.000536	-2.311210	-0.256424
C	-4.066464	1.420810	-0.779995
C	-5.249990	2.175411	1.161776
C	-3.112189	-4.469893	-0.821160
C	-4.164723	-3.573948	-0.803223
C	-0.731359	-5.051189	-0.356985
C	-4.640710	2.437244	-1.525990
C	-5.829774	3.191080	0.428608
C	-5.527046	3.325569	-0.925726
C	2.421022	1.072782	0.824457
C	0.073994	1.723337	1.250807
C	3.234600	-0.050078	0.671092
C	3.016509	2.330009	0.919075
C	5.186384	1.321077	0.701617
C	4.610499	0.066451	0.611035
C	4.395534	2.444072	0.854072
C	-6.127404	4.375503	-1.685144
C	7.203614	1.483796	-0.468530
H	-4.580814	-0.564555	1.628507
H	-3.508172	0.557289	2.392302
H	-0.765600	-2.534562	0.676441
H	-4.837305	-1.623811	-0.268969
H	-3.374798	0.741900	-1.263299
H	-5.490243	2.079221	2.213762
H	-3.254010	-5.456355	-1.240698
H	-5.121800	-3.859561	-1.217501
H	-4.399589	2.542994	-2.574773
H	-6.514677	3.882893	0.899182
H	-1.946784	1.816041	1.464512
H	0.726215	-0.075851	0.635133
H	2.790071	-1.036373	0.608388
H	2.416876	3.216458	1.042896
H	5.223720	-0.818638	0.514454
H	4.854786	3.420118	0.935151

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	1.336193
F2	C24	1.335463
F3	C24	1.337979
F4	C36	1.332625
F5	C36	1.335578
F6	C36	1.321177
O7	C32	1.386922
O7	C36	1.340344
O8	C29	1.208105
N9	N10	1.332074
N9	C14	1.277231
N10	C29	1.392443
N10	H47	1.012652
N11	C28	1.395586
N11	H48	1.008717
N11	C29	1.358129
N12	C35	1.151260
C13	H38	1.096655
C13	H37	1.091832
C13	C14	1.506240
C13	C16	1.512048
C14	C15	1.474884
C15	C19	1.392899
C15	C17	1.395411
C16	C21	1.394192
C16	C20	1.390612
C17	C18	1.384316
C17	H39	1.081062
C18	C22	1.391285
C18	C24	1.500793
C19	C23	1.385804
C19	H40	1.082985
C20	H41	1.083007
C20	C25	1.385426
C21	C26	1.380315
C21	H42	1.083351
C22	H43	1.081311
C22	C23	1.382341
C23	H44	1.081294
C25	H45	1.081327
C25	C27	1.391053
C26	H46	1.081266
C26	C27	1.394257
C27	C35	1.428113
C28	C31	1.394337
C28	C30	1.395079
C30	H49	1.083658
C30	C33	1.382130
C31	H50	1.077350
C31	C34	1.385260
C32	C34	1.381957
C32	C33	1.383450
C33	H51	1.081088
C34	H52	1.081736

Total SCF energy

	Value	Units
Total Energy	-1892.93748246	Eh
Nuclear Repulsion	3576.60237844	Eh
Electronic Energy	-5469.53986091	Eh
One Electron Energy	-9706.55588657	Eh
Two Electron Energy	4237.01602566	Eh
Potential Energy	-3778.75785558	Eh
Kinetic Energy	1885.82037312	Eh
Virial Ratio	2.00377401
Dispersion correction	-0.024819962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.79907	43.73316	-2.06591
y	13.05140	-14.90382	-1.85242
z	9.34012	-8.36289	0.97723
μ [Debye]			7.47756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93748246	Eh
Final Single Point Energy	-1892.96230243
Nuclear Repulsion	3576.60237844	Eh
Dispersion correction	-0.024819962	Eh

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