butafenacil_CONF681_water

Title:	butafenacil_CONF681_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364634
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_CONF681_water
Cl	3.314948	-3.677946	0.285545
F	-5.920121	1.173829	-2.007003
F	-6.701434	-0.014169	-0.405764
F	-5.763949	1.886588	0.005871
O	2.740556	0.436557	-0.845598
O	3.225870	1.996192	1.251628
O	-2.370814	-1.415960	1.837782
O	-1.541758	-0.793562	-2.568199
O	5.373986	2.216305	0.660720
O	3.897876	-0.794411	0.616701
N	-1.958513	-1.085359	-0.356192
N	-3.981378	-0.374102	0.610413
C	3.793916	1.410872	-0.969035
C	-0.681804	-1.702331	-0.186494
C	-4.357287	0.105424	-0.620569
C	-2.753442	-0.985149	0.771836
C	3.157076	2.592262	-1.693197
C	4.953474	0.851836	-1.775913
C	1.713352	-1.488771	-0.050393
C	0.453118	-0.916559	-0.206682
C	-2.296290	-0.639720	-1.627563
C	-3.582219	0.000013	-1.709242
C	4.241721	1.892265	0.410120
C	-0.585881	-3.073753	-0.026562
C	2.908480	-0.605406	-0.044102
C	1.800778	-2.870603	0.126136
C	-4.856679	-0.325621	1.787685
C	0.658206	-3.656534	0.129679
C	-5.700060	0.792893	-0.754055
C	3.486773	2.493519	2.564651
C	3.539435	3.982343	2.632119
C	3.289909	4.834392	1.647351
H	2.277178	2.964584	-1.169430
H	3.875746	3.406002	-1.780153
H	2.863717	2.296045	-2.700331
H	5.666980	1.642643	-2.000225
H	5.485939	0.051219	-1.267116
H	4.580472	0.470377	-2.725989
H	0.355348	0.153787	-0.326560
H	-3.883274	0.382377	-2.670972
H	-1.473197	-3.692539	-0.026576
H	-5.186549	0.688062	1.988574
H	-5.709716	-0.987226	1.666525
H	-4.295436	-0.659135	2.650140
H	0.738540	-4.727628	0.250148
H	4.404646	2.058873	2.967209
H	2.666153	2.123142	3.180953
H	3.795587	4.358531	3.617442
H	3.352037	5.900781	1.818176
H	3.023766	4.526331	0.643630

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	1.723347
F2	C29	1.327937
F3	C29	1.332443
F4	C29	1.333318
O5	C25	1.325248
O5	C13	1.440171
O6	C23	1.323212
O6	C30	1.428088
O7	C16	1.211711
O8	C21	1.215641
O9	C23	1.204087
O10	C25	1.204694
N11	C14	1.428089
N11	C16	1.383619
N11	C21	1.388910
N12	C27	1.467812
N12	C15	1.373524
N12	C16	1.381037
C13	C18	1.519259
C13	C23	1.527854
C13	C17	1.525011
C14	C24	1.384044
C14	C20	1.380541
C15	C29	1.514421
C15	C22	1.340541
C17	H34	1.089138
C17	H33	1.089576
C17	H35	1.090011
C18	H36	1.088477
C18	H37	1.087833
C18	H38	1.089626
C19	C26	1.395803
C19	C20	1.392854
C19	C25	1.486171
C20	H39	1.081467
C21	C22	1.438591
C22	H40	1.077850
C24	C28	1.382678
C24	H41	1.081770
C26	C28	1.386784
C27	H44	1.081690
C27	H42	1.084769
C27	H43	1.086312
C28	H45	1.080837
C30	H47	1.091066
C30	C31	1.491282
C30	H46	1.092456
C31	H48	1.085354
C31	C32	1.325903
C32	H49	1.081770
C32	H50	1.083139

Solvation input


CPCM Dielectric	-0.05910856Eh
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	-2093.80632126	Eh
Nuclear Repulsion	3518.18894946	Eh
Electronic Energy	-5611.99527072	Eh
One Electron Energy	-9873.52837927	Eh
Two Electron Energy	4261.53310855	Eh
Potential Energy	-4180.62593176	Eh
Kinetic Energy	2086.81961050	Eh
Virial Ratio	2.00334802
Dispersion correction	-0.027452405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.88519	-37.62258	-3.73739
y	22.14853	-21.26150	0.88704
z	5.93391	-5.69077	0.24313
μ [Debye]			9.78313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80632126	Eh
Final Single Point Energy	-2093.83377367
CPCM Dielectric	-0.05910856	Eh
Nuclear Repulsion	3518.18894946	Eh
Dispersion correction	-0.027452405	Eh

Report data

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