butafenacil_CONF813_water

Title:	butafenacil_CONF813_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364596
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_CONF813_water
Cl	3.391498	-3.654501	0.309534
F	-5.572333	1.781948	-1.802320
F	-6.517869	0.318723	-0.555722
F	-5.573736	2.050830	0.321162
O	3.123962	0.261396	-0.946017
O	3.051183	2.196162	0.852512
O	-2.149144	-1.152046	1.858649
O	-1.431790	-0.626773	-2.581714
O	5.281426	2.355839	0.856839
O	3.883984	-0.677257	0.938790
N	-1.802655	-0.910992	-0.362007
N	-3.803545	-0.187406	0.637541
C	4.183347	1.240654	-0.980427
C	-0.544059	-1.570419	-0.213832
C	-4.163447	0.375122	-0.561266
C	-2.561242	-0.768898	0.785381
C	3.756911	2.243978	-2.045634
C	5.509468	0.600096	-1.347610
C	1.848113	-1.445916	-0.029999
C	0.617847	-0.822469	-0.205252
C	-2.153773	-0.441803	-1.621148
C	-3.402928	0.273377	-1.661594
C	4.253764	1.969560	0.360876
C	-0.495619	-2.947815	-0.082340
C	3.070372	-0.602981	0.053642
C	1.888874	-2.829033	0.122580
C	-4.634741	-0.151028	1.845661
C	0.724703	-3.579667	0.081979
C	-5.469572	1.139606	-0.645622
C	2.941275	2.883216	2.098371
C	1.504711	3.099659	2.419920
C	0.457634	2.795552	1.664203
H	4.478611	3.058130	-2.098579
H	3.727452	1.759018	-3.021353
H	2.775072	2.667950	-1.838069
H	6.256423	1.371545	-1.526954
H	5.891818	-0.068746	-0.580048
H	5.393187	0.036872	-2.273202
H	0.565288	0.253592	-0.306756
H	-3.691305	0.711906	-2.603373
H	-1.404073	-3.534689	-0.105493
H	-4.435300	0.738855	2.437425
H	-5.686086	-0.203789	1.594179
H	-4.417064	-1.026983	2.444876
H	0.766337	-4.655357	0.179170
H	3.460609	3.844684	2.049962
H	3.419022	2.297112	2.888849
H	1.350693	3.566293	3.387112
H	-0.544594	3.011018	2.009814
H	0.539117	2.340679	0.685764

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	1.724595
F2	C29	1.327069
F3	C29	1.334488
F4	C29	1.332610
O5	C13	1.443062
O5	C25	1.322625
O6	C23	1.318808
O6	C30	1.426985
O7	C16	1.211830
O8	C21	1.215796
O9	C23	1.204691
O10	C25	1.204561
N11	C21	1.388833
N11	C14	1.428588
N11	C16	1.382803
N12	C27	1.466889
N12	C16	1.379604
N12	C15	1.372263
C13	C18	1.517806
C13	C17	1.524196
C13	C23	1.528187
C14	C24	1.384506
C14	C20	1.381857
C15	C22	1.341441
C15	C29	1.515755
C17	H34	1.089992
C17	H33	1.089265
C17	H35	1.089423
C18	H36	1.088687
C18	H37	1.087517
C18	H38	1.089708
C19	C25	1.487095
C19	C26	1.392104
C19	C20	1.390307
C20	H39	1.082115
C21	C22	1.439968
C22	H40	1.078154
C24	C28	1.383988
C24	H41	1.081779
C26	C28	1.385783
C27	H42	1.087131
C27	H43	1.082291
C27	H44	1.083392
C28	H45	1.080874
C30	H46	1.093834
C30	H47	1.093899
C30	C31	1.487937
C31	H48	1.084864
C31	C32	1.326635
C32	H49	1.081820
C32	H50	1.082078

Solvation input


CPCM Dielectric	-0.06011891Eh
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	-2093.80668320	Eh
Nuclear Repulsion	3577.29510985	Eh
Electronic Energy	-5671.10179305	Eh
One Electron Energy	-9991.49499503	Eh
Two Electron Energy	4320.39320198	Eh
Potential Energy	-4180.61842820	Eh
Kinetic Energy	2086.81174500	Eh
Virial Ratio	2.00335197
Dispersion correction	-0.028708832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.23689	-32.68234	-3.44546
y	16.10746	-15.18759	0.91986
z	4.72471	-4.94228	-0.21757
μ [Debye]			9.08125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.8066832	Eh
Final Single Point Energy	-2093.83539203
CPCM Dielectric	-0.06011891	Eh
Nuclear Repulsion	3577.29510985	Eh
Dispersion correction	-0.028708832	Eh

Report data

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