butafenacil_CONF748_gas

Title:	butafenacil_CONF748_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364994
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_CONF748_gas
Cl	3.485667	-3.654422	0.285328
F	-6.411411	0.445117	-0.251132
F	-5.299825	2.296676	-0.286952
F	-5.711906	1.251065	-2.111892
O	3.095877	0.275565	-1.107537
O	2.758574	2.032515	0.771232
O	-1.820563	-0.587640	1.823463
O	-1.711498	-1.444316	-2.627078
O	4.921883	2.612453	0.779039
O	3.972963	-0.669865	0.726982
N	-1.753258	-1.002409	-0.398904
N	-3.563899	0.157808	0.567896
C	4.037155	1.360198	-1.088400
C	-0.484903	-1.639632	-0.233746
C	-4.099694	0.311430	-0.689133
C	-2.339447	-0.483898	0.742394
C	3.528616	2.338729	-2.144104
C	5.446147	0.896863	-1.423930
C	1.913650	-1.479582	-0.140557
C	0.668764	-0.886479	-0.314790
C	-2.276966	-0.936068	-1.694454
C	-3.522630	-0.200087	-1.784591
C	3.989190	2.058553	0.274218
C	-0.414792	-3.002713	-0.013114
C	3.120824	-0.607833	-0.112466
C	1.976963	-2.850241	0.095824
C	-4.173234	0.701257	1.781596
C	0.817504	-3.609962	0.143082
C	-5.393722	1.084162	-0.834954
C	2.567749	2.495211	2.115092
C	1.138854	2.232449	2.449773
C	0.750234	1.296475	3.303017
H	4.164780	3.222523	-2.170528
H	3.555440	1.874229	-3.129885
H	2.505940	2.655436	-1.942339
H	5.869971	0.257299	-0.654686
H	5.436246	0.353281	-2.368967
H	6.100415	1.759048	-1.539676
H	0.604852	0.178832	-0.488460
H	-3.948752	-0.081797	-2.767098
H	-1.319001	-3.594207	0.034927
H	-5.245640	0.544501	1.784059
H	-3.757971	0.175540	2.632522
H	-3.956427	1.761648	1.895445
H	0.882662	-4.676146	0.306642
H	2.811845	3.558606	2.178216
H	3.237628	1.955386	2.787857
H	0.398633	2.838120	1.936882
H	-0.294006	1.106065	3.503859
H	1.465441	0.667335	3.818538

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	1.720118
F2	C29	1.336008
F3	C29	1.333909
F4	C29	1.326525
O5	C25	1.330857
O5	C13	1.436245
O6	C30	1.434037
O6	C23	1.327447
O7	C16	1.203625
O8	C21	1.203270
O9	C23	1.196481
O10	C25	1.197774
N11	C14	1.429005
N11	C21	1.398971
N11	C16	1.383847
N12	C16	1.393384
N12	C27	1.462769
N12	C15	1.375063
C13	C18	1.520697
C13	C23	1.531903
C13	C17	1.526645
C14	C24	1.382600
C14	C20	1.380129
C15	C29	1.514228
C15	C22	1.339657
C17	H34	1.090066
C17	H35	1.089440
C17	H33	1.089263
C18	H38	1.088497
C18	H37	1.090263
C18	H36	1.086465
C19	C25	1.489297
C19	C26	1.392333
C19	C20	1.389917
C20	H39	1.081265
C21	C22	1.449645
C22	H40	1.077447
C24	C28	1.382643
C24	H41	1.081558
C26	C28	1.386995
C27	H43	1.083004
C27	H44	1.088300
C27	H42	1.083805
C28	H45	1.080623
C30	H46	1.092875
C30	C31	1.490904
C30	H47	1.092136
C31	H48	1.085275
C31	C32	1.324801
C32	H49	1.080292
C32	H50	1.083097

Total SCF energy

	Value	Units
Total Energy	-2093.78377012	Eh
Nuclear Repulsion	3601.88056723	Eh
Electronic Energy	-5695.66433735	Eh
One Electron Energy	-10040.55497128	Eh
Two Electron Energy	4344.89063393	Eh
Potential Energy	-4180.69504241	Eh
Kinetic Energy	2086.91127229	Eh
Virial Ratio	2.00329314
Dispersion correction	-0.029355787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.87935	-31.01393	-2.13459
y	15.60554	-15.04273	0.56281
z	8.10441	-8.04828	0.05613
μ [Debye]			5.61293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78377012	Eh
Final Single Point Energy	-2093.81312591
Nuclear Repulsion	3601.88056723	Eh
Dispersion correction	-0.029355787	Eh

Report data

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