butafenacil_CONF748_water

Title:	butafenacil_CONF748_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364610
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_water
Cl	3.461128	-3.555718	0.549600
F	-6.409271	0.539384	-0.461337
F	-5.290812	2.382059	-0.353603
F	-5.567445	1.395684	-2.231718
O	3.084242	0.271400	-1.097947
O	2.771466	2.125001	0.691624
O	-2.039489	-0.744350	1.900389
O	-1.451580	-1.122958	-2.566277
O	4.948844	2.636821	0.688320
O	3.954354	-0.539355	0.801240
N	-1.757481	-0.923014	-0.329448
N	-3.655306	0.140592	0.558066
C	4.016731	1.373606	-1.154460
C	-0.500699	-1.560437	-0.100000
C	-4.066124	0.401850	-0.726812
C	-2.464241	-0.519294	0.787074
C	3.468565	2.304927	-2.228944
C	5.412491	0.899857	-1.516144
C	1.896141	-1.406210	-0.013372
C	0.655620	-0.815591	-0.226196
C	-2.139263	-0.719394	-1.648293
C	-3.374244	0.002032	-1.803972
C	3.989024	2.107125	0.188591
C	-0.441825	-2.905539	0.218216
C	3.101486	-0.538438	-0.049956
C	1.949928	-2.758018	0.317695
C	-4.437452	0.527986	1.738287
C	0.788628	-3.507230	0.421993
C	-5.346834	1.186261	-0.939844
C	2.589101	2.511438	2.070345
C	1.242127	2.003053	2.462511
C	1.075984	0.883879	3.155164
H	4.094835	3.193043	-2.300870
H	3.483486	1.805228	-3.197562
H	2.447811	2.620687	-2.015933
H	5.871366	0.283942	-0.746107
H	5.370310	0.325377	-2.441214
H	6.059152	1.757515	-1.694307
H	0.590323	0.236707	-0.468977
H	-3.700810	0.211439	-2.809674
H	-1.346847	-3.491544	0.304845
H	-5.422725	0.073223	1.714825
H	-3.930120	0.166047	2.622472
H	-4.516551	1.607501	1.821186
H	0.840097	-4.560162	0.660948
H	2.658491	3.596992	2.154116
H	3.371400	2.061110	2.683608
H	0.380967	2.571641	2.128136
H	0.090134	0.517918	3.409376
H	1.919257	0.293710	3.495295

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	1.724480
F2	C29	1.332738
F3	C29	1.332948
F4	C29	1.327202
O5	C13	1.444849
O5	C25	1.324545
O6	C30	1.443420
O6	C23	1.317501
O7	C16	1.212656
O8	C21	1.215922
O9	C23	1.204808
O10	C25	1.204956
N11	C21	1.388010
N11	C14	1.427745
N11	C16	1.381709
N12	C27	1.467906
N12	C15	1.374023
N12	C16	1.380772
C13	C18	1.517695
C13	C23	1.530557
C13	C17	1.523929
C14	C24	1.383484
C14	C20	1.381229
C15	C29	1.516872
C15	C22	1.341203
C17	H34	1.090020
C17	H35	1.089503
C17	H33	1.089099
C18	H38	1.088802
C18	H37	1.089753
C18	H36	1.087600
C19	C26	1.392797
C19	C25	1.485673
C19	C20	1.390330
C20	H39	1.081914
C21	C22	1.438704
C22	H40	1.077930
C24	H41	1.081652
C24	C28	1.384764
C26	C28	1.385934
C27	H43	1.081743
C27	H44	1.085579
C27	H42	1.085414
C28	H45	1.080932
C30	H46	1.090990
C30	C31	1.492176
C30	H47	1.091274
C31	C32	1.326621
C31	H48	1.084756
C32	H50	1.084019
C32	H49	1.081874

Solvation input


CPCM Dielectric	-0.05672048Eh
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	-2093.80385818	Eh
Nuclear Repulsion	3617.24255763	Eh
Electronic Energy	-5711.04641581	Eh
One Electron Energy	-10071.61776573	Eh
Two Electron Energy	4360.57134992	Eh
Potential Energy	-4180.63415067	Eh
Kinetic Energy	2086.83029249	Eh
Virial Ratio	2.00334170
Dispersion correction	-0.030203663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.44343	-32.06427	-3.62084
y	13.41820	-12.59781	0.82039
z	7.40139	-7.54279	-0.14140
μ [Debye]			9.44357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80385818	Eh
Final Single Point Energy	-2093.83406184
CPCM Dielectric	-0.05672048	Eh
Nuclear Repulsion	3617.24255763	Eh
Dispersion correction	-0.030203663	Eh

Report data

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