butafenacil_CONF71_water

Title:	butafenacil_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364623
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_CONF71_water
Cl	3.269332	-2.438671	-1.388736
F	-6.942903	-0.519129	0.793951
F	-6.354511	1.509667	1.244381
F	-6.828132	0.945791	-0.765161
O	2.313874	1.285169	0.385088
O	4.816353	1.672182	-0.484747
O	-2.207594	-1.591230	1.683772
O	-2.330765	0.269815	-2.438630
O	5.532398	1.889237	1.625479
O	3.477797	-0.542274	0.932458
N	-2.268569	-0.644681	-0.365796
N	-4.089681	-0.456275	1.107439
C	3.182279	2.147551	1.150818
C	-0.929473	-1.085157	-0.590670
C	-4.799238	0.148498	0.099775
C	-2.821641	-0.942605	0.864922
C	2.910015	1.994860	2.636812
C	2.853853	3.559838	0.683708
C	1.431840	-0.769316	-0.261618
C	0.118287	-0.354620	-0.065834
C	-2.906486	0.035984	-1.393548
C	-4.268410	0.401995	-1.105845
C	4.645226	1.858656	0.809688
C	-0.689857	-2.222384	-1.341554
C	2.525387	-0.021519	0.409367
C	1.668012	-1.910085	-1.029685
C	-4.617561	-0.709691	2.452752
C	0.613468	-2.626339	-1.573106
C	-6.244659	0.525455	0.350209
C	6.143878	1.390137	-0.978059
C	6.491885	-0.048232	-0.783658
C	6.601223	-0.901491	-1.793503
H	1.845956	2.135515	2.825371
H	3.205943	1.025066	3.031475
H	3.443782	2.763303	3.193646
H	3.514137	4.273729	1.174791
H	2.969117	3.671723	-0.393564
H	1.828410	3.812871	0.952748
H	-0.090479	0.529977	0.520996
H	-4.829906	0.878277	-1.893249
H	-1.510691	-2.794759	-1.752541
H	-3.800088	-0.672406	3.161686
H	-5.316132	0.060582	2.748612
H	-5.092286	-1.684965	2.513440
H	0.805880	-3.502499	-2.176068
H	6.865846	2.051593	-0.496732
H	6.104379	1.640998	-2.036315
H	6.662281	-0.386509	0.232826
H	6.869364	-1.937059	-1.630651
H	6.443530	-0.594584	-2.820711

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	1.724107
F2	C29	1.332519
F3	C29	1.334273
F4	C29	1.327092
O5	C25	1.323919
O5	C13	1.443666
O6	C23	1.318946
O6	C30	1.444032
O7	C16	1.211727
O8	C21	1.215865
O9	C23	1.205622
O10	C25	1.204946
N11	C14	1.427503
N11	C16	1.381779
N11	C21	1.387990
N12	C15	1.372810
N12	C27	1.467223
N12	C16	1.379586
C13	C17	1.518427
C13	C23	1.529720
C13	C18	1.523355
C14	C24	1.383665
C14	C20	1.380919
C15	C29	1.514614
C15	C22	1.341476
C17	H35	1.088796
C17	H33	1.089752
C17	H34	1.088041
C18	H37	1.089183
C18	H38	1.089927
C18	H36	1.089393
C19	C26	1.395370
C19	C20	1.391304
C19	C25	1.485014
C20	H39	1.081880
C21	C22	1.439296
C22	H40	1.078020
C24	C28	1.383999
C24	H41	1.081800
C26	C28	1.385781
C27	H42	1.082700
C27	H44	1.086373
C27	H43	1.081136
C28	H45	1.080852
C30	C31	1.492584
C30	H47	1.088300
C30	H46	1.091072
C31	H48	1.084761
C31	C32	1.326572
C32	H50	1.083612
C32	H49	1.082045

Solvation input


CPCM Dielectric	-0.06029394Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.80662188	Eh
Nuclear Repulsion	3515.02686121	Eh
Electronic Energy	-5608.83348308	Eh
One Electron Energy	-9867.71902410	Eh
Two Electron Energy	4258.88554102	Eh
Potential Energy	-4180.63588823	Eh
Kinetic Energy	2086.82926636	Eh
Virial Ratio	2.00334352
Dispersion correction	-0.028085965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.37512	-45.39565	-3.02053
y	12.10057	-11.25246	0.84811
z	7.36513	-7.35722	0.00791
μ [Debye]			7.97452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80662188	Eh
Final Single Point Energy	-2093.83470784
CPCM Dielectric	-0.06029394	Eh
Nuclear Repulsion	3515.02686121	Eh
Dispersion correction	-0.028085965	Eh

Report data

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