butafenacil_CONF675_water

Title:	butafenacil_CONF675_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364636
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_CONF675_water
Cl	3.210438	-3.722225	0.204381
F	-6.170007	0.887109	-1.999613
F	-6.837079	-0.146085	-0.249786
F	-5.920667	1.800858	-0.079295
O	2.636415	0.393744	-0.837352
O	5.143012	2.380443	0.638042
O	-2.433087	-1.409145	1.849714
O	-1.705340	-0.886868	-2.585077
O	3.055349	1.984223	1.338227
O	3.778206	-0.839737	0.639648
N	-2.072686	-1.130069	-0.359887
N	-4.081592	-0.416587	0.632808
C	3.660248	1.400115	-0.917289
C	-0.791825	-1.743149	-0.205568
C	-4.506985	-0.005247	-0.606167
C	-2.843567	-1.009859	0.781519
C	3.025369	2.540567	-1.707214
C	4.888756	0.871679	-1.641908
C	1.602351	-1.530141	-0.059678
C	0.341044	-0.954535	-0.197520
C	-2.447016	-0.727651	-1.634940
C	-3.754690	-0.131568	-1.709176
C	3.914596	1.926120	0.494779
C	-0.692709	-3.119233	-0.092296
C	2.797427	-0.646022	-0.031786
C	1.692437	-2.916300	0.069968
C	-4.920917	-0.348496	1.835177
C	0.552100	-3.705133	0.045605
C	-5.873702	0.637926	-0.730717
C	5.466979	3.077960	1.858547
C	4.902562	4.458710	1.847610
C	4.091991	4.924098	2.788280
H	3.712404	3.383805	-1.763530
H	2.811190	2.214062	-2.725011
H	2.098750	2.882093	-1.246293
H	5.558329	1.692103	-1.894148
H	5.451456	0.138469	-1.068806
H	4.576970	0.411100	-2.579403
H	0.241547	0.119045	-0.282532
H	-4.090969	0.201189	-2.677689
H	-1.578844	-3.739295	-0.113348
H	-4.289884	-0.469242	2.705538
H	-5.400073	0.620048	1.922106
H	-5.664319	-1.141482	1.836374
H	0.634262	-4.779639	0.129221
H	6.555839	3.103526	1.866734
H	5.132367	2.507306	2.725896
H	5.210304	5.097693	1.025828
H	3.730904	5.943953	2.766166
H	3.768552	4.309469	3.619921

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	1.723923
F2	C29	1.326645
F3	C29	1.331940
F4	C29	1.333779
O5	C25	1.325132
O5	C13	1.437848
O6	C30	1.442608
O6	C23	1.317551
O7	C16	1.212008
O8	C21	1.215810
O9	C23	1.205440
O10	C25	1.204274
N11	C21	1.388461
N11	C14	1.428386
N11	C16	1.382576
N12	C27	1.467922
N12	C15	1.373033
N12	C16	1.380867
C13	C18	1.521036
C13	C23	1.528172
C13	C17	1.525675
C14	C20	1.380351
C14	C24	1.384291
C15	C29	1.515619
C15	C22	1.341094
C17	H33	1.089146
C17	H35	1.089822
C17	H34	1.090133
C18	H36	1.088599
C18	H37	1.087508
C18	H38	1.090064
C19	C26	1.395120
C19	C20	1.393276
C19	C25	1.486826
C20	H39	1.081527
C21	C22	1.439040
C22	H40	1.077881
C24	H41	1.081737
C24	C28	1.382695
C26	C28	1.386802
C27	H42	1.081809
C27	H43	1.084078
C27	H44	1.086957
C28	H45	1.080882
C30	H46	1.089191
C30	H47	1.090828
C30	C31	1.491696
C31	H48	1.085509
C31	C32	1.326074
C32	H49	1.082117
C32	H50	1.083517

Solvation input


CPCM Dielectric	-0.05936704Eh
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	-2093.80580812	Eh
Nuclear Repulsion	3477.08820176	Eh
Electronic Energy	-5570.89400988	Eh
One Electron Energy	-9792.60024380	Eh
Two Electron Energy	4221.70623391	Eh
Potential Energy	-4180.63342268	Eh
Kinetic Energy	2086.82761456	Eh
Virial Ratio	2.00334392
Dispersion correction	-0.026656703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.11160	-41.76928	-1.65768
y	24.31995	-22.85408	1.46587
z	6.15432	-6.57499	-0.42066
μ [Debye]			5.72534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80580812	Eh
Final Single Point Energy	-2093.83246482
CPCM Dielectric	-0.05936704	Eh
Nuclear Repulsion	3477.08820176	Eh
Dispersion correction	-0.026656703	Eh

Report data

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