butafenacil_CONF97_water

Title:	butafenacil_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364583
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_CONF97_water
Cl	3.357460	-2.486149	-1.403185
F	-6.671138	1.076159	-0.686477
F	-6.901760	-0.653943	0.554573
F	-6.316903	1.236187	1.419799
O	3.817961	-0.458411	0.457423
O	4.254163	2.034335	-0.253225
O	-2.210555	-1.889730	1.591205
O	-2.087524	0.572603	-2.202978
O	5.101327	2.545570	1.751972
O	2.274894	0.789054	1.464582
N	-2.148144	-0.637342	-0.286916
N	-4.065574	-0.684843	1.070233
C	4.904505	0.227711	1.109479
C	-0.809537	-1.078127	-0.516196
C	-4.707266	0.087037	0.134078
C	-2.776534	-1.122022	0.843384
C	6.153456	-0.207955	0.350572
C	5.001803	-0.163539	2.573503
C	1.558412	-0.855817	-0.081100
C	0.236361	-0.460923	0.133173
C	-2.723702	0.195430	-1.237536
C	-4.098343	0.533213	-0.975111
C	4.743272	1.736870	0.933736
C	-0.570055	-2.112695	-1.404046
C	2.577118	-0.093358	0.694096
C	1.791276	-1.893089	-0.992666
C	-4.700107	-1.196053	2.290366
C	0.730008	-2.513342	-1.639845
C	-6.163536	0.439046	0.360847
C	3.935000	3.390490	-0.556639
C	2.962508	3.423166	-1.682956
C	2.420399	2.380225	-2.297812
H	7.026208	0.307862	0.748865
H	6.310114	-1.279151	0.476479
H	6.081138	0.010499	-0.714190
H	4.162193	0.188043	3.169060
H	5.054723	-1.248897	2.654419
H	5.915756	0.240521	3.005623
H	0.030076	0.346117	0.822604
H	-4.606184	1.144087	-1.704079
H	-1.387129	-2.605158	-1.913977
H	-5.414986	-0.486384	2.686680
H	-5.184417	-2.153158	2.109821
H	-3.938889	-1.325453	3.050586
H	0.922598	-3.316240	-2.337191
H	4.846568	3.934938	-0.818730
H	3.502760	3.888373	0.315570
H	2.691464	4.428424	-1.987881
H	1.712202	2.529348	-3.101872
H	2.650397	1.352856	-2.045925

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	1.724291
F2	C29	1.326823
F3	C29	1.333090
F4	C29	1.334292
O5	C25	1.314903
O5	C13	1.441013
O6	C30	1.425862
O6	C23	1.317797
O7	C16	1.212000
O8	C21	1.216166
O9	C23	1.204869
O10	C25	1.209809
N11	C21	1.388688
N11	C16	1.381075
N11	C14	1.427841
N12	C16	1.379931
N12	C27	1.467206
N12	C15	1.372572
C13	C18	1.518522
C13	C17	1.524999
C13	C23	1.527888
C14	C24	1.384182
C14	C20	1.377143
C15	C29	1.515275
C15	C22	1.341701
C17	H33	1.089220
C17	H35	1.089344
C17	H34	1.089888
C18	H38	1.088716
C18	H37	1.089656
C18	H36	1.087770
C19	C20	1.396307
C19	C25	1.489978
C19	C26	1.400397
C20	H39	1.081287
C21	C22	1.439653
C22	H40	1.078176
C24	C28	1.380682
C24	H41	1.081739
C26	C28	1.389188
C27	H43	1.087751
C27	H44	1.083574
C27	H42	1.082473
C28	H45	1.080753
C30	H47	1.093374
C30	H46	1.093651
C30	C31	1.488421
C31	H48	1.084891
C31	C32	1.326520
C32	H49	1.081801
C32	H50	1.082512

Solvation input


CPCM Dielectric	-0.05588440Eh
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	-2093.80433578	Eh
Nuclear Repulsion	3542.38687279	Eh
Electronic Energy	-5636.19120857	Eh
One Electron Energy	-9922.36849597	Eh
Two Electron Energy	4286.17728740	Eh
Potential Energy	-4180.62321007	Eh
Kinetic Energy	2086.81887429	Eh
Virial Ratio	2.00334742
Dispersion correction	-0.028851979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.85205	-44.50876	-1.65671
y	7.51740	-8.53784	-1.02043
z	4.56627	-4.92573	-0.35946
μ [Debye]			5.02941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80433578	Eh
Final Single Point Energy	-2093.83318776
CPCM Dielectric	-0.0558844	Eh
Nuclear Repulsion	3542.38687279	Eh
Dispersion correction	-0.028851979	Eh

Report data

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