butafenacil_CONF241_water

Title:	butafenacil_CONF241_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364722
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_CONF241_water
Cl	3.312602	-2.247183	0.590779
F	-6.736518	0.377752	-2.078235
F	-7.160755	-1.011977	-0.505008
F	-6.826210	1.073778	-0.057197
O	3.485813	0.247262	-0.871898
O	4.783725	1.386895	1.192555
O	-2.591132	-0.684270	1.870003
O	-2.024399	-0.677594	-2.620143
O	5.009739	3.270044	0.007735
O	2.117593	1.797721	-0.029527
N	-2.322495	-0.729855	-0.372471
N	-4.447265	-0.418961	0.585370
C	4.526377	1.207635	-1.148992
C	-0.949843	-1.072353	-0.174763
C	-4.950503	-0.216729	-0.675803
C	-3.093287	-0.610354	0.769542
C	4.172723	2.031482	-2.373646
C	5.779742	0.377325	-1.399925
C	1.376050	-0.449396	-0.132496
C	0.034927	-0.115433	-0.312447
C	-2.779250	-0.566058	-1.673713
C	-4.184572	-0.266890	-1.776100
C	4.771539	2.091091	0.075805
C	-0.619838	-2.374257	0.162713
C	2.358434	0.650914	-0.322725
C	1.697574	-1.756947	0.233869
C	-5.257111	-0.351838	1.806784
C	0.702073	-2.711465	0.382436
C	-6.432760	0.060235	-0.826959
C	5.031136	2.069201	2.421809
C	5.362322	1.086730	3.489026
C	5.512621	-0.224006	3.355482
H	5.006872	2.676667	-2.643608
H	3.988683	1.365344	-3.216093
H	3.294031	2.656677	-2.228640
H	5.647969	-0.235492	-2.291567
H	6.631015	1.035301	-1.570126
H	6.013951	-0.276490	-0.560625
H	-0.232419	0.900061	-0.573529
H	-4.585093	-0.107777	-2.764555
H	-1.390500	-3.126242	0.269334
H	-6.233517	-0.793105	1.650321
H	-4.772758	-0.936727	2.578581
H	-5.359576	0.672810	2.156131
H	0.957258	-3.720299	0.674669
H	4.144523	2.646551	2.699536
H	5.855806	2.778119	2.311375
H	5.499719	1.546843	4.462033
H	5.770221	-0.834579	4.210518
H	5.390604	-0.742798	2.413859

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	1.725118
F2	C29	1.326189
F3	C29	1.335390
F4	C29	1.332143
O5	C25	1.317387
O5	C13	1.442869
O6	C23	1.320292
O6	C30	1.427522
O7	C16	1.211874
O8	C21	1.215718
O9	C23	1.204700
O10	C25	1.207947
N11	C21	1.388771
N11	C14	1.428484
N11	C16	1.382966
N12	C27	1.467041
N12	C15	1.372845
N12	C16	1.379785
C13	C18	1.524239
C13	C23	1.529943
C13	C17	1.517752
C14	C24	1.384828
C14	C20	1.380009
C15	C29	1.515468
C15	C22	1.341574
C17	H34	1.089646
C17	H33	1.088553
C17	H35	1.088115
C18	H37	1.089296
C18	H38	1.089382
C18	H36	1.089924
C19	C26	1.395454
C19	C20	1.393745
C19	C25	1.487262
C20	H39	1.082066
C21	C22	1.440456
C22	H40	1.078322
C24	C28	1.381823
C24	H41	1.082021
C26	C28	1.387155
C27	H44	1.087403
C27	H42	1.082851
C27	H43	1.082757
C28	H45	1.080863
C30	H47	1.093088
C30	H46	1.093868
C30	C31	1.487913
C31	C32	1.326067
C31	H48	1.085046
C32	H50	1.081983
C32	H49	1.081778

Solvation input


CPCM Dielectric	-0.05700805Eh
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	-2093.80576094	Eh
Nuclear Repulsion	3497.17359994	Eh
Electronic Energy	-5590.97936088	Eh
One Electron Energy	-9831.92208100	Eh
Two Electron Energy	4240.94272013	Eh
Potential Energy	-4180.61042846	Eh
Kinetic Energy	2086.80466752	Eh
Virial Ratio	2.00335493
Dispersion correction	-0.028000933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.45945	-50.10496	-1.64551
y	8.12062	-9.68398	-1.56336
z	8.84489	-8.15024	0.69465
μ [Debye]			6.03339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80576094	Eh
Final Single Point Energy	-2093.83376187
CPCM Dielectric	-0.05700805	Eh
Nuclear Repulsion	3497.17359994	Eh
Dispersion correction	-0.028000933	Eh

Report data

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