butafenacil_CONF644_octanol

Title:	butafenacil_CONF644_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364838
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_CONF644_octanol
Cl	3.284703	-3.294886	-1.497170
F	-6.475709	1.000811	-0.766099
F	-6.615565	-0.360121	0.883229
F	-5.848416	1.636682	1.180091
O	2.553886	0.150765	1.040393
O	3.530935	2.289964	-0.238325
O	-1.941557	-1.735007	1.628306
O	-2.123888	-0.128468	-2.599003
O	5.529211	1.978272	0.721549
O	3.934350	-0.590750	-0.548919
N	-2.024994	-0.909776	-0.473836
N	-3.760655	-0.503186	1.058448
C	3.591061	0.915243	1.682846
C	-0.736363	-1.468833	-0.725886
C	-4.467416	0.097572	0.047633
C	-2.541087	-1.094889	0.795288
C	4.526852	-0.004436	2.448251
C	2.856870	1.853605	2.634225
C	1.660012	-1.323902	-0.514233
C	0.388245	-0.802975	-0.283703
C	-2.659881	-0.247076	-1.517640
C	-3.975950	0.242037	-1.192132
C	4.348519	1.763053	0.660258
C	-0.622705	-2.667461	-1.407633
C	2.847415	-0.569034	-0.033070
C	1.766327	-2.533233	-1.204877
C	-4.241356	-0.648844	2.435852
C	0.631290	-3.199137	-1.644421
C	-5.865005	0.598996	0.341480
C	4.098284	3.073196	-1.286349
C	4.340601	4.495575	-0.911187
C	4.022124	5.086148	0.231970
H	3.944586	-0.635682	3.119958
H	5.120476	-0.645963	1.799861
H	5.211643	0.580053	3.060880
H	3.568470	2.507908	3.137224
H	2.126945	2.473693	2.114188
H	2.336055	1.276240	3.398804
H	0.272233	0.138173	0.236512
H	-4.536278	0.716480	-1.981758
H	-1.505134	-3.193608	-1.747508
H	-4.896861	0.165989	2.712026
H	-4.753583	-1.598173	2.575999
H	-3.393012	-0.606061	3.109251
H	0.724918	-4.140748	-2.167228
H	3.375771	3.025568	-2.103679
H	5.019632	2.614406	-1.654508
H	4.815518	5.072156	-1.699179
H	4.241038	6.134616	0.386456
H	3.540371	4.571935	1.054637

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	1.723664
F2	C29	1.327082
F3	C29	1.332943
F4	C29	1.334292
O5	C13	1.439758
O5	C25	1.325365
O6	C30	1.426076
O6	C23	1.324209
O7	C16	1.209589
O8	C21	1.212725
O9	C23	1.201711
O10	C25	1.203328
N11	C16	1.382496
N11	C14	1.427110
N11	C21	1.389885
N12	C15	1.371921
N12	C16	1.380837
N12	C27	1.466128
C13	C23	1.529121
C13	C18	1.524691
C13	C17	1.518999
C14	C24	1.383621
C14	C20	1.379723
C15	C22	1.341427
C15	C29	1.513614
C17	H34	1.088281
C17	H33	1.090273
C17	H35	1.088981
C18	H38	1.090495
C18	H36	1.089722
C18	H37	1.089834
C19	C26	1.396701
C19	C20	1.393521
C19	C25	1.487034
C20	H39	1.081592
C21	C22	1.441258
C22	H40	1.078227
C24	C28	1.382480
C24	H41	1.082140
C26	C28	1.387421
C27	H44	1.083967
C27	H43	1.087770
C27	H42	1.081625
C28	H45	1.081076
C30	C31	1.490847
C30	H46	1.091935
C30	H47	1.093120
C31	H48	1.085782
C31	C32	1.325523
C32	H49	1.082162
C32	H50	1.083181

Solvation input


CPCM Dielectric	-0.04885167Eh
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	-2093.81629524	Eh
Nuclear Repulsion	3511.50401754	Eh
Electronic Energy	-5605.32031277	Eh
One Electron Energy	-9860.02159255	Eh
Two Electron Energy	4254.70127977	Eh
Potential Energy	-4180.65039336	Eh
Kinetic Energy	2086.83409812	Eh
Virial Ratio	2.00334583
Dispersion correction	-0.027366666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.81093	-40.07969	-3.26876
y	19.66238	-19.06666	0.59572
z	15.16008	-13.74896	1.41112
μ [Debye]			9.17548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81629524	Eh
Final Single Point Energy	-2093.84366191
CPCM Dielectric	-0.04885167	Eh
Nuclear Repulsion	3511.50401754	Eh
Dispersion correction	-0.027366666	Eh

Report data

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