butafenacil_CONF731_octanol

Title:	butafenacil_CONF731_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364810
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_CONF731_octanol
Cl	3.461362	-3.668375	0.125041
F	-5.601724	1.887789	0.588874
F	-5.327877	2.142253	-1.515342
F	-6.431359	0.451268	-0.794274
O	3.396049	0.028144	-0.728873
O	2.793657	2.219329	0.582219
O	-2.376606	-1.689782	1.703005
O	-1.127108	-0.116869	-2.356656
O	4.920286	2.510834	1.210811
O	3.626568	-0.570370	1.418248
N	-1.759437	-0.931010	-0.335009
N	-3.869600	-0.409528	0.569546
C	4.419334	1.044575	-0.646421
C	-0.509872	-1.610599	-0.206943
C	-4.089964	0.427875	-0.494561
C	-2.651466	-1.047404	0.715835
C	4.302333	1.827680	-1.949667
C	5.803284	0.434767	-0.513394
C	1.865012	-1.495765	0.108238
C	0.634168	-0.865206	0.006567
C	-1.960626	-0.161019	-1.476765
C	-3.204156	0.566527	-1.492286
C	4.092638	1.990904	0.511634
C	-0.438094	-2.987982	-0.333093
C	3.070122	-0.652391	0.356214
C	1.930822	-2.877423	0.005512
C	-4.834423	-0.640264	1.649120
C	0.786544	-3.626134	-0.220358
C	-5.376402	1.232281	-0.549375
C	2.291873	3.065751	1.612767
C	0.829272	3.271587	1.415446
C	0.103274	2.919421	0.361406
H	4.554226	1.185722	-2.794756
H	3.298594	2.221937	-2.104138
H	5.001064	2.664531	-1.945241
H	6.561916	1.208369	-0.627064
H	5.968129	-0.060173	0.441061
H	5.956881	-0.291531	-1.311733
H	0.567320	0.210296	0.108332
H	-3.379249	1.221121	-2.330744
H	-1.328807	-3.571920	-0.524594
H	-4.694977	0.069365	2.462683
H	-5.851146	-0.588944	1.278195
H	-4.693120	-1.644851	2.034111
H	0.846007	-4.701326	-0.317440
H	2.808145	4.030912	1.604601
H	2.478975	2.609743	2.589948
H	0.350272	3.778245	2.247289
H	-0.957932	3.127343	0.335289
H	0.514557	2.423727	-0.508430

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	1.726976
F2	C29	1.332693
F3	C29	1.327967
F4	C29	1.335249
O5	C13	1.444660
O5	C25	1.321654
O6	C30	1.424867
O6	C23	1.320800
O7	C16	1.209422
O8	C21	1.212811
O9	C23	1.201739
O10	C25	1.201780
N11	C21	1.391751
N11	C14	1.428165
N11	C16	1.383306
N12	C16	1.382800
N12	C27	1.466152
N12	C15	1.371907
C13	C18	1.518183
C13	C17	1.524924
C13	C23	1.530804
C14	C20	1.382036
C14	C24	1.385009
C15	C29	1.518221
C15	C22	1.341393
C17	H33	1.090750
C17	H35	1.090213
C17	H34	1.089400
C18	H38	1.090159
C18	H37	1.087715
C18	H36	1.089451
C19	C20	1.386693
C19	C26	1.387034
C19	C25	1.491664
C20	H39	1.082372
C21	C22	1.440809
C22	H40	1.078036
C24	H41	1.082139
C24	C28	1.385527
C26	C28	1.385986
C27	H42	1.088533
C27	H44	1.085071
C27	H43	1.083487
C28	H45	1.081202
C30	H47	1.094456
C30	C31	1.490136
C30	H46	1.094595
C31	C32	1.327439
C31	H48	1.085406
C32	H49	1.081699
C32	H50	1.082350

Solvation input


CPCM Dielectric	-0.04714061Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.81440710	Eh
Nuclear Repulsion	3600.81093151	Eh
Electronic Energy	-5694.62533861	Eh
One Electron Energy	-10038.41732423	Eh
Two Electron Energy	4343.79198562	Eh
Potential Energy	-4180.61140852	Eh
Kinetic Energy	2086.79700142	Eh
Virial Ratio	2.00336276
Dispersion correction	-0.029937062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.55089	-31.53060	-2.97970
y	13.88134	-13.30155	0.57979
z	2.29031	-2.94965	-0.65935
μ [Debye]			7.89577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.8144071	Eh
Final Single Point Energy	-2093.84434416
CPCM Dielectric	-0.04714061	Eh
Nuclear Repulsion	3600.81093151	Eh
Dispersion correction	-0.029937062	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License