butafenacil_CONF252_octanol

Title:	butafenacil_CONF252_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364923
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_CONF252_octanol
Cl	3.333116	-2.522172	0.377901
F	-6.295253	1.883308	-0.835060
F	-6.718282	0.191869	-2.078543
F	-7.013345	0.040468	0.038290
O	3.630413	0.068213	-0.771235
O	4.465226	1.363736	1.384640
O	-2.326787	-0.157954	1.729960
O	-2.200634	-1.479767	-2.594126
O	5.078212	3.133263	0.165265
O	2.129666	1.644887	-0.291272
N	-2.254728	-0.771589	-0.441883
N	-4.162839	0.262595	0.460211
C	4.692781	1.025630	-0.941903
C	-0.900514	-1.183452	-0.262263
C	-4.791586	0.074852	-0.744980
C	-2.883164	-0.219374	0.657781
C	4.536312	1.775845	-2.253441
C	5.972964	0.196444	-0.938541
C	1.445592	-0.619737	-0.253304
C	0.109529	-0.257220	-0.410038
C	-2.827833	-0.965604	-1.692589
C	-4.191101	-0.509835	-1.792258
C	4.743305	1.981267	0.251198
C	-0.607005	-2.498369	0.050360
C	2.429880	0.484066	-0.428771
C	1.733345	-1.947848	0.075536
C	-4.789302	0.872536	1.636982
C	0.711198	-2.875571	0.224122
C	-6.219155	0.552102	-0.902656
C	4.425474	2.139337	2.580105
C	3.910491	1.303538	3.699003
C	3.515512	0.039534	3.636377
H	3.660084	2.419859	-2.274878
H	5.412476	2.394358	-2.437683
H	4.462083	1.063037	-3.073879
H	6.840381	0.849043	-1.030589
H	6.079000	-0.386776	-0.024361
H	5.977379	-0.487570	-1.787562
H	-0.138262	0.766561	-0.657728
H	-4.690628	-0.651746	-2.737043
H	-1.398510	-3.226582	0.169275
H	-5.508259	1.630203	1.354860
H	-5.269944	0.119612	2.258583
H	-4.024642	1.371398	2.221401
H	0.945495	-3.898267	0.485153
H	3.779649	3.011500	2.442948
H	5.424780	2.514514	2.819137
H	3.866050	1.833963	4.644679
H	3.149299	-0.463512	4.521183
H	3.537467	-0.546133	2.726684

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	1.726424
F2	C29	1.335092
F3	C29	1.327255
F4	C29	1.333374
O5	C25	1.315863
O5	C13	1.440278
O6	C23	1.320365
O6	C30	1.425578
O7	C16	1.209502
O8	C21	1.212646
O9	C23	1.202764
O10	C25	1.206872
N11	C16	1.381714
N11	C14	1.426811
N11	C21	1.389373
N12	C16	1.381628
N12	C27	1.466040
N12	C15	1.372245
C13	C18	1.525264
C13	C23	1.529472
C13	C17	1.519025
C14	C24	1.383072
C14	C20	1.378379
C15	C29	1.513467
C15	C22	1.341355
C17	H34	1.088194
C17	H33	1.087653
C17	H35	1.089368
C18	H36	1.089390
C18	H38	1.090290
C18	H37	1.089548
C19	C26	1.398147
C19	C20	1.393215
C19	C25	1.489293
C20	H39	1.082071
C21	C22	1.440888
C22	H40	1.078093
C24	C28	1.382076
C24	H41	1.082088
C26	C28	1.388356
C27	H44	1.084027
C27	H42	1.081920
C27	H43	1.088255
C28	H45	1.081175
C30	C31	1.488523
C30	H47	1.093849
C30	H46	1.093879
C31	H48	1.085186
C31	C32	1.325759
C32	H50	1.082141
C32	H49	1.081688

Solvation input


CPCM Dielectric	-0.04533290Eh
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	-2093.81531273	Eh
Nuclear Repulsion	3528.77177348	Eh
Electronic Energy	-5622.58708621	Eh
One Electron Energy	-9894.99088742	Eh
Two Electron Energy	4272.40380121	Eh
Potential Energy	-4180.65772549	Eh
Kinetic Energy	2086.84241276	Eh
Virial Ratio	2.00334136
Dispersion correction	-0.028557992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.73422	-46.16815	-1.43393
y	8.81280	-9.56921	-0.75641
z	11.47455	-10.63044	0.84410
μ [Debye]			4.64588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81531273	Eh
Final Single Point Energy	-2093.84387072
CPCM Dielectric	-0.0453329	Eh
Nuclear Repulsion	3528.77177348	Eh
Dispersion correction	-0.028557992	Eh

Report data

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