butafenacil_CONF552_gas

Title:	butafenacil_CONF552_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365032
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_CONF552_gas
Cl	3.550635	-3.713689	-0.778341
F	-5.560852	1.096999	2.138698
F	-5.166982	2.245764	0.373572
F	-6.276232	0.395680	0.241188
O	3.197427	-0.004690	1.160912
O	2.564509	1.901191	-0.462715
O	-1.696491	-0.477323	-1.931061
O	-1.585316	-1.675137	2.441152
O	4.620137	2.789948	-0.450253
O	4.052600	-0.682065	-0.800246
N	-1.648763	-1.096546	0.244929
N	-3.437502	0.169843	-0.621260
C	4.034704	1.157694	1.228909
C	-0.392860	-1.737664	0.017508
C	-3.965114	0.238318	0.646743
C	-2.220398	-0.466236	-0.846292
C	5.504395	0.804133	1.398458
C	3.524645	1.929999	2.443708
C	2.007998	-1.610441	-0.027154
C	0.771961	-1.031407	0.235301
C	-2.154490	-1.102262	1.549078
C	-3.387895	-0.355682	1.699710
C	3.807318	2.031015	-0.009156
C	-0.343980	-3.047641	-0.421048
C	3.216494	-0.745276	0.054642
C	2.051794	-2.926582	-0.478414
C	-4.033756	0.819316	-1.788536
C	0.880254	-3.646713	-0.657464
C	-5.254707	1.003713	0.851618
C	2.206938	2.589391	-1.665543
C	0.882239	2.056086	-2.093571
C	-0.179993	2.815107	-2.320907
H	5.620673	0.135985	2.251826
H	5.923323	0.324998	0.518488
H	6.080825	1.705505	1.597772
H	2.465629	2.170060	2.354171
H	3.665625	1.338248	3.348132
H	4.081794	2.858936	2.556731
H	0.721577	-0.007357	0.578399
H	-3.807246	-0.301432	2.690770
H	-1.257613	-3.604165	-0.580049
H	-3.655255	0.331261	-2.678330
H	-5.112360	0.714783	-1.785400
H	-3.767130	1.873805	-1.835767
H	0.928555	-4.673877	-0.989501
H	2.966538	2.402193	-2.429400
H	2.169839	3.667120	-1.488965
H	0.817758	0.983999	-2.250509
H	-1.106841	2.382434	-2.670988
H	-0.160368	3.889319	-2.182263

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	1.719307
F2	C29	1.326274
F3	C29	1.333759
F4	C29	1.336354
O5	C25	1.331414
O5	C13	1.434152
O6	C30	1.431178
O6	C23	1.329340
O7	C16	1.204710
O8	C21	1.203304
O9	C23	1.196336
O10	C25	1.197457
N11	C21	1.398784
N11	C14	1.428301
N11	C16	1.383770
N12	C15	1.375098
N12	C27	1.462829
N12	C16	1.391610
C13	C17	1.521100
C13	C23	1.532057
C13	C18	1.527204
C14	C20	1.379507
C14	C24	1.382303
C15	C29	1.513557
C15	C22	1.339686
C17	H34	1.086010
C17	H33	1.090036
C17	H35	1.088333
C18	H37	1.089967
C18	H36	1.089569
C18	H38	1.089088
C19	C25	1.488511
C19	C26	1.392042
C19	C20	1.389946
C20	H39	1.081172
C21	C22	1.449607
C22	H40	1.077496
C24	H41	1.081539
C24	C28	1.383304
C26	C28	1.386778
C27	H43	1.083662
C27	H44	1.088700
C27	H42	1.083141
C28	H45	1.080577
C30	H46	1.093395
C30	H47	1.092729
C30	C31	1.490788
C31	H48	1.085430
C31	C32	1.325191
C32	H49	1.081115
C32	H50	1.083300

Total SCF energy

	Value	Units
Total Energy	-2093.78432323	Eh
Nuclear Repulsion	3624.80889075	Eh
Electronic Energy	-5718.59321398	Eh
One Electron Energy	-10086.12544881	Eh
Two Electron Energy	4367.53223483	Eh
Potential Energy	-4180.69777620	Eh
Kinetic Energy	2086.91345297	Eh
Virial Ratio	2.00329236
Dispersion correction	-0.030400104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.39813	-28.46821	-2.07008
y	17.88218	-17.33034	0.55184
z	-4.68629	4.72184	0.03555
μ [Debye]			5.44623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78432323	Eh
Final Single Point Energy	-2093.81472334
Nuclear Repulsion	3624.80889075	Eh
Dispersion correction	-0.030400104	Eh

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