butafenacil_CONF77_gas

Title:	butafenacil_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364992
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H18ClF3N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
butafenacil_CONF77_gas
Cl	3.334943	-2.852629	-0.321853
F	-6.800045	0.373617	-1.511835
F	-6.869487	0.267746	0.627332
F	-6.132561	2.046398	-0.348926
O	2.222013	1.357259	-0.065644
O	4.368370	1.271363	1.518681
O	-2.005070	-0.127726	1.777928
O	-2.464100	-1.556848	-2.501579
O	5.555526	2.452357	0.027509
O	3.674155	-0.045185	-1.023887
N	-2.213208	-0.809083	-0.369897
N	-3.976445	0.307990	0.730813
C	3.150653	2.449558	-0.126040
C	-0.867810	-1.287764	-0.345625
C	-4.746105	0.146517	-0.396666
C	-2.682290	-0.207498	0.787016
C	2.554375	3.516581	0.788143
C	3.289541	2.972325	-1.547153
C	1.499817	-0.826565	-0.428293
C	0.177270	-0.390680	-0.415551
C	-2.943701	-1.000058	-1.548193
C	-4.292094	-0.472587	-1.494740
C	4.512134	2.039280	0.445834
C	-0.613707	-2.645427	-0.272762
C	2.596499	0.172932	-0.547089
C	1.746641	-2.199633	-0.358677
C	-4.459107	0.942648	1.957434
C	0.691283	-3.097224	-0.274863
C	-6.151798	0.711948	-0.404714
C	5.553379	0.760341	2.140432
C	6.022726	-0.484139	1.462648
C	6.129682	-1.649998	2.082776
H	2.393975	3.137170	1.796245
H	3.220957	4.376654	0.843109
H	1.597787	3.859656	0.392981
H	3.764094	2.253718	-2.210586
H	2.304418	3.221766	-1.942886
H	3.891941	3.878640	-1.555406
H	-0.036014	0.667016	-0.472031
H	-4.897739	-0.594328	-2.377487
H	-1.428743	-3.353833	-0.214299
H	-5.094493	0.269473	2.529689
H	-3.600051	1.197172	2.565698
H	-4.997422	1.858044	1.737607
H	0.898021	-4.155897	-0.211650
H	5.272037	0.555784	3.173132
H	6.333846	1.524420	2.139663
H	6.293707	-0.396510	0.416737
H	6.495123	-2.529789	1.571543
H	5.859279	-1.774130	3.124478

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C26	1.717691
F2	C29	1.326804
F3	C29	1.333234
F4	C29	1.335754
O5	C13	1.434969
O5	C25	1.332163
O6	C30	1.432468
O6	C23	1.327164
O7	C16	1.202870
O8	C21	1.203735
O9	C23	1.197621
O10	C25	1.198438
N11	C16	1.385781
N11	C14	1.428223
N11	C21	1.399455
N12	C16	1.394175
N12	C27	1.462994
N12	C15	1.374649
C13	C18	1.520571
C13	C17	1.526374
C13	C23	1.532644
C14	C24	1.383158
C14	C20	1.379073
C15	C29	1.515173
C15	C22	1.339844
C17	H35	1.090373
C17	H34	1.089531
C17	H33	1.089014
C18	H38	1.088283
C18	H36	1.087079
C18	H37	1.090547
C19	C20	1.392583
C19	C26	1.396812
C19	C25	1.488562
C20	H39	1.080463
C21	C22	1.448878
C22	H40	1.077436
C24	C28	1.380987
C24	H41	1.081453
C26	C28	1.387975
C27	H43	1.082933
C27	H44	1.084462
C27	H42	1.088281
C28	H45	1.080521
C30	H46	1.089709
C30	C31	1.492785
C30	H47	1.092221
C31	H48	1.083992
C31	C32	1.324849
C32	H50	1.083360
C32	H49	1.081175

Total SCF energy

	Value	Units
Total Energy	-2093.78369428	Eh
Nuclear Repulsion	3524.90756608	Eh
Electronic Energy	-5618.69126036	Eh
One Electron Energy	-9886.91360075	Eh
Two Electron Energy	4268.22234039	Eh
Potential Energy	-4180.68738344	Eh
Kinetic Energy	2086.90368916	Eh
Virial Ratio	2.00329675
Dispersion correction	-0.027971024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.53959	-42.46353	-1.92395
y	14.40586	-13.91385	0.49201
z	12.30498	-11.05383	1.25116
μ [Debye]			5.96594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78369428	Eh
Final Single Point Energy	-2093.8116653
Nuclear Repulsion	3524.90756608	Eh
Dispersion correction	-0.027971024	Eh

Report data

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