butafenacil_CONF6_gas

Title:	butafenacil_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365021
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_CONF6_gas
Cl	3.482083	-3.242927	-0.817571
F	-6.324741	0.215323	1.231164
F	-5.901735	1.962418	0.032128
F	-6.657705	0.178095	-0.885368
O	3.880529	-0.463119	0.079015
O	3.273658	1.678178	1.469269
O	-1.410372	-0.045159	1.621594
O	-2.468014	-1.674458	-2.485238
O	4.839963	2.895402	0.423732
O	2.798686	0.914599	-1.312597
N	-1.922172	-0.864618	-0.429209
N	-3.490287	0.380777	0.819975
C	4.935904	0.484707	0.300199
C	-0.611398	-1.423450	-0.527921
C	-4.427087	0.131847	-0.154394
C	-2.214951	-0.171767	0.735174
C	5.834397	0.611531	-0.919150
C	5.710893	-0.073160	1.490770
C	1.771689	-1.121573	-0.683533
C	0.485821	-0.594482	-0.639404
C	-2.804919	-1.076586	-1.496429
C	-4.135061	-0.545116	-1.272627
C	4.344256	1.841129	0.700480
C	-0.444511	-2.797310	-0.508658
C	2.872903	-0.119890	-0.706684
C	1.931525	-2.504698	-0.675281
C	-3.760428	1.153664	2.032039
C	0.824566	-3.336866	-0.602011
C	-5.841822	0.628429	0.058104
C	2.527973	2.838982	1.850359
C	1.623075	3.285392	0.747739
C	0.303874	3.165129	0.804415
H	6.697027	1.232197	-0.684205
H	6.197365	-0.375354	-1.207084
H	5.323898	1.059475	-1.767755
H	6.522249	0.602486	1.758990
H	5.069116	-0.207991	2.360244
H	6.145728	-1.038922	1.233201
H	0.362865	0.480370	-0.662970
H	-4.870102	-0.736582	-2.036942
H	-1.300408	-3.453152	-0.428028
H	-4.213577	0.538079	2.806753
H	-2.819606	1.534551	2.410535
H	-4.399670	2.001567	1.816366
H	0.958725	-4.409015	-0.612289
H	3.206108	3.640792	2.149995
H	1.950489	2.529045	2.720373
H	2.094473	3.720323	-0.125984
H	-0.328364	3.507684	-0.003818
H	-0.192342	2.713675	1.655001

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	1.723212
F2	C29	1.334143
F3	C29	1.335586
F4	C29	1.326124
O5	C13	1.435658
O5	C25	1.323042
O6	C23	1.328070
O6	C30	1.431343
O7	C16	1.203793
O8	C21	1.203619
O9	C23	1.197417
O10	C25	1.201169
N11	C16	1.386200
N11	C14	1.428344
N11	C21	1.401118
N12	C27	1.462679
N12	C15	1.374393
N12	C16	1.392472
C13	C17	1.519930
C13	C18	1.526199
C13	C23	1.533021
C14	C24	1.384093
C14	C20	1.379676
C15	C22	1.339404
C15	C29	1.514340
C17	H33	1.088373
C17	H35	1.086919
C17	H34	1.090226
C18	H36	1.089375
C18	H38	1.090009
C18	H37	1.089056
C19	C25	1.488817
C19	C26	1.392354
C19	C20	1.390406
C20	H39	1.082118
C21	C22	1.449767
C22	H40	1.077554
C24	C28	1.382169
C24	H41	1.081291
C26	C28	1.386806
C27	H43	1.083273
C27	H44	1.083552
C27	H42	1.088334
C28	H45	1.080559
C30	H46	1.092039
C30	C31	1.494621
C30	H47	1.089253
C31	H48	1.083869
C31	C32	1.325883
C32	H49	1.081808
C32	H50	1.083299

Total SCF energy

	Value	Units
Total Energy	-2093.78387910	Eh
Nuclear Repulsion	3591.97405450	Eh
Electronic Energy	-5685.75793359	Eh
One Electron Energy	-10020.81007121	Eh
Two Electron Energy	4335.05213762	Eh
Potential Energy	-4180.69198354	Eh
Kinetic Energy	2086.90810444	Eh
Virial Ratio	2.00329472
Dispersion correction	-0.030000565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.79869	-38.99024	-1.19156
y	14.89726	-15.10417	-0.20691
z	11.47166	-10.07158	1.40008
μ [Debye]			4.70257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.7838791	Eh
Final Single Point Energy	-2093.81387966
Nuclear Repulsion	3591.9740545	Eh
Dispersion correction	-0.030000565	Eh

Report data

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