butafenacil_CONF16_water

Title:	butafenacil_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364748
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_CONF16_water
Cl	3.455132	-3.202616	-0.465839
F	-6.542376	0.370389	0.717569
F	-5.810303	2.111804	-0.325618
F	-6.543391	0.425079	-1.422777
O	3.865406	-0.356105	0.024691
O	3.536438	1.999452	1.153109
O	-1.717854	-0.269826	1.765174
O	-2.256935	-1.560014	-2.535963
O	5.017276	2.953725	-0.225281
O	2.669088	0.901780	-1.379498
N	-1.983975	-0.884140	-0.390569
N	-3.657642	0.320399	0.735208
C	4.985389	0.551958	-0.016815
C	-0.665073	-1.430215	-0.378722
C	-4.456370	0.184463	-0.373510
C	-2.413621	-0.275245	0.771882
C	5.720693	0.449850	-1.341598
C	5.888044	0.123254	1.134162
C	1.714004	-1.094707	-0.544345
C	0.415890	-0.591122	-0.555512
C	-2.724277	-1.008437	-1.558492
C	-4.047042	-0.445274	-1.485286
C	4.506561	1.976395	0.260620
C	-0.477487	-2.791266	-0.213590
C	2.796777	-0.087514	-0.698124
C	1.895674	-2.469746	-0.391741
C	-4.073551	0.999145	1.967718
C	0.804293	-3.311154	-0.233742
C	-5.851476	0.777942	-0.346317
C	2.931141	3.247621	1.483869
C	1.623389	3.005010	2.151620
C	1.018156	1.838881	2.336249
H	5.979986	-0.591549	-1.530440
H	5.142918	0.821495	-2.185132
H	6.650717	1.013936	-1.294626
H	6.265409	-0.883501	0.954983
H	6.742960	0.794591	1.201959
H	5.365699	0.134842	2.090100
H	0.255110	0.471677	-0.682333
H	-4.676317	-0.546747	-2.354791
H	-1.322617	-3.452161	-0.076112
H	-4.589390	0.315784	2.638330
H	-3.193523	1.383611	2.468733
H	-4.702662	1.852401	1.749082
H	0.952725	-4.376674	-0.128986
H	2.777862	3.851081	0.584901
H	3.594547	3.815348	2.142407
H	1.145137	3.916289	2.495259
H	0.055589	1.800517	2.827852
H	1.437766	0.891999	2.021692

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	1.724673
F2	C29	1.332402
F3	C29	1.334658
F4	C29	1.327413
O5	C13	1.442450
O5	C25	1.317790
O6	C30	1.426083
O6	C23	1.318411
O7	C16	1.212745
O8	C21	1.215769
O9	C23	1.205033
O10	C25	1.208006
N11	C14	1.427530
N11	C21	1.388359
N11	C16	1.380812
N12	C27	1.467228
N12	C15	1.373208
N12	C16	1.379755
C13	C18	1.524244
C13	C17	1.518601
C13	C23	1.528158
C14	C24	1.383805
C14	C20	1.379787
C15	C29	1.516337
C15	C22	1.341702
C17	H34	1.087885
C17	H33	1.089682
C17	H35	1.088735
C18	H37	1.089115
C18	H36	1.089984
C18	H38	1.089402
C19	C25	1.486769
C19	C26	1.395358
C19	C20	1.392416
C20	H39	1.082347
C21	C22	1.439520
C22	H40	1.078111
C24	C28	1.383347
C24	H41	1.081632
C26	C28	1.387099
C27	H43	1.083180
C27	H44	1.082418
C27	H42	1.087563
C28	H45	1.080897
C30	C31	1.488276
C30	H47	1.093661
C30	H46	1.093527
C31	C32	1.326745
C31	H48	1.085008
C32	H50	1.082407
C32	H49	1.081518

Solvation input


CPCM Dielectric	-0.05652386Eh
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	-2093.80691832	Eh
Nuclear Repulsion	3575.81610849	Eh
Electronic Energy	-5669.62302681	Eh
One Electron Energy	-9988.86915440	Eh
Two Electron Energy	4319.24612759	Eh
Potential Energy	-4180.62136001	Eh
Kinetic Energy	2086.81444169	Eh
Virial Ratio	2.00335079
Dispersion correction	-0.029873983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.01027	-40.85904	-1.84878
y	12.18684	-12.39055	-0.20371
z	14.06148	-11.88037	2.18111
μ [Debye]			7.28603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80691832	Eh
Final Single Point Energy	-2093.83679231
CPCM Dielectric	-0.05652386	Eh
Nuclear Repulsion	3575.81610849	Eh
Dispersion correction	-0.029873983	Eh

Report data

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