butafenacil_CONF193_water

Title:	butafenacil_CONF193_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364737
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_CONF193_water
Cl	3.061344	-2.249874	2.239623
F	-6.807696	1.078399	0.027049
F	-6.137100	1.273945	-1.995362
F	-6.868433	-0.623671	-1.270291
O	2.298969	0.816379	-0.850956
O	4.167805	2.171985	0.474939
O	-2.066957	-1.901566	-1.576062
O	-2.485768	0.612811	2.164079
O	5.688326	1.615007	-1.072429
O	3.721260	-0.731712	-0.114782
N	-2.273912	-0.632410	0.280413
N	-3.983655	-0.702118	-1.332070
C	3.335794	1.468804	-1.614075
C	-0.973117	-1.045559	0.698695
C	-4.750329	0.083681	-0.507656
C	-2.737299	-1.131843	-0.922224
C	2.741903	2.810756	-2.023961
C	3.706579	0.656221	-2.842158
C	1.426086	-0.855007	0.525602
C	0.144979	-0.489917	0.111518
C	-2.979279	0.212948	1.127234
C	-4.304018	0.540847	0.671839
C	4.544787	1.726868	-0.710731
C	-0.844531	-1.975826	1.715222
C	2.607066	-0.273807	-0.162484
C	1.544019	-1.776037	1.572303
C	-4.441010	-1.214820	-2.629111
C	0.415786	-2.330428	2.157284
C	-6.154148	0.453022	-0.944598
C	5.175419	2.374034	1.486656
C	5.556517	1.073590	2.110784
C	6.799241	0.610603	2.133182
H	1.897782	2.653298	-2.695343
H	2.401517	3.390088	-1.166863
H	3.488993	3.396222	-2.558523
H	4.366942	1.237479	-3.483341
H	4.204477	-0.281941	-2.609468
H	2.805889	0.437693	-3.415164
H	0.016629	0.230579	-0.683872
H	-4.906437	1.162588	1.314262
H	-1.717744	-2.420929	2.172968
H	-5.040238	-0.476946	-3.149702
H	-3.575259	-1.408008	-3.251699
H	-5.001692	-2.140148	-2.511188
H	0.519844	-3.040729	2.965277
H	4.694703	3.028103	2.213998
H	6.039152	2.898665	1.075554
H	4.754666	0.511066	2.580005
H	7.043390	-0.322229	2.624991
H	7.618689	1.150225	1.672386

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	1.723982
F2	C29	1.327524
F3	C29	1.333533
F4	C29	1.332496
O5	C25	1.325678
O5	C13	1.443265
O6	C23	1.321385
O6	C30	1.442110
O7	C16	1.212162
O8	C21	1.215932
O9	C23	1.204583
O10	C25	1.205562
N11	C21	1.388985
N11	C16	1.382207
N11	C14	1.427487
N12	C27	1.467771
N12	C16	1.380594
N12	C15	1.372927
C13	C17	1.523663
C13	C23	1.531108
C13	C18	1.518539
C14	C24	1.383929
C14	C20	1.379730
C15	C29	1.515928
C15	C22	1.341418
C17	H35	1.089344
C17	H34	1.089085
C17	H33	1.089994
C18	H36	1.088603
C18	H37	1.087288
C18	H38	1.089648
C19	C26	1.399210
C19	C20	1.394988
C19	C25	1.485251
C20	H39	1.080848
C21	C22	1.438692
C22	H40	1.078044
C24	C28	1.381868
C24	H41	1.081734
C26	C28	1.386529
C27	H43	1.083726
C27	H44	1.088348
C27	H42	1.083765
C28	H45	1.080837
C30	H46	1.089918
C30	H47	1.090998
C30	C31	1.491954
C31	C32	1.326357
C31	H48	1.086079
C32	H50	1.083983
C32	H49	1.082433

Solvation input


CPCM Dielectric	-0.05978685Eh
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	-2093.80528310	Eh
Nuclear Repulsion	3519.63201302	Eh
Electronic Energy	-5613.43729612	Eh
One Electron Energy	-9876.89491687	Eh
Two Electron Energy	4263.45762075	Eh
Potential Energy	-4180.61492200	Eh
Kinetic Energy	2086.80963890	Eh
Virial Ratio	2.00335232
Dispersion correction	-0.027953438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.55843	-45.95502	-3.39659
y	10.92165	-10.19698	0.72467
z	-8.43560	7.49723	-0.93837
μ [Debye]			9.14429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.8052831	Eh
Final Single Point Energy	-2093.83323654
CPCM Dielectric	-0.05978685	Eh
Nuclear Repulsion	3519.63201302	Eh
Dispersion correction	-0.027953438	Eh

Report data

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