butafenacil_CONF557_gas

Title:	butafenacil_CONF557_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365030
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_CONF557_gas
Cl	3.490203	-3.533098	-1.351090
F	-6.324310	0.354946	0.547362
F	-5.209550	1.697286	1.820804
F	-5.491495	2.161085	-0.251674
O	3.101697	-0.264702	1.244346
O	2.756585	1.979531	0.015633
O	-1.916828	-2.055407	1.618750
O	-1.440269	0.336733	-2.202004
O	4.865738	2.652041	0.361222
O	4.120095	-0.590800	-0.728158
N	-1.677728	-0.866450	-0.288883
N	-3.557239	-0.564119	1.104250
C	3.995160	0.790267	1.629032
C	-0.431032	-1.522479	-0.528399
C	-3.988289	0.428657	0.257136
C	-2.351264	-1.222330	0.868317
C	5.412799	0.292161	1.863014
C	3.401188	1.348060	2.920528
C	1.967645	-1.522725	-0.347952
C	0.735917	-0.934426	-0.085490
C	-2.086055	0.098335	-1.212434
C	-3.321428	0.765338	-0.855635
C	3.957580	1.903663	0.577467
C	-0.391234	-2.722844	-1.213452
C	3.198699	-0.768347	0.015722
C	2.002002	-2.730672	-1.038926
C	-4.269442	-0.957407	2.320793
C	0.825354	-3.333998	-1.457385
C	-5.266386	1.167443	0.598419
C	2.556722	2.927381	-1.039441
C	1.244152	2.603720	-1.667168
C	0.239623	3.462794	-1.762092
H	5.396783	-0.526041	2.582901
H	5.890362	-0.051853	0.950782
H	6.021474	1.092496	2.279219
H	2.375338	1.687206	2.779719
H	3.405542	0.581173	3.695236
H	3.997585	2.188268	3.273787
H	0.694320	0.007922	0.443226
H	-3.667114	1.540583	-1.519160
H	-1.306466	-3.185158	-1.557553
H	-3.880134	-1.915043	2.643652
H	-4.113980	-0.239200	3.122913
H	-5.330682	-1.073242	2.130428
H	0.865166	-4.278235	-1.981474
H	3.371049	2.840087	-1.763986
H	2.572109	3.944244	-0.638585
H	1.136590	1.606038	-2.080712
H	-0.682603	3.187490	-2.254227
H	0.303797	4.468735	-1.364570

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	1.719324
F2	C29	1.334901
F3	C29	1.333488
F4	C29	1.326897
O5	C13	1.434998
O5	C25	1.331384
O6	C23	1.328082
O6	C30	1.432322
O7	C16	1.202456
O8	C21	1.205455
O9	C23	1.196488
O10	C25	1.197435
N11	C14	1.428983
N11	C16	1.385429
N11	C21	1.396599
N12	C27	1.463518
N12	C16	1.394016
N12	C15	1.374413
C13	C17	1.520710
C13	C23	1.531944
C13	C18	1.527055
C14	C20	1.379763
C14	C24	1.382663
C15	C22	1.340268
C15	C29	1.515193
C17	H35	1.088232
C17	H34	1.085624
C17	H33	1.089930
C18	H36	1.089594
C18	H38	1.089234
C18	H37	1.090095
C19	C25	1.488905
C19	C26	1.392035
C19	C20	1.390013
C20	H39	1.081337
C21	C22	1.448567
C22	H40	1.077390
C24	C28	1.383148
C24	H41	1.081568
C26	C28	1.386943
C27	H43	1.087836
C27	H44	1.084383
C27	H42	1.082989
C28	H45	1.080665
C30	H47	1.093130
C30	H46	1.093487
C30	C31	1.490516
C31	H48	1.085338
C31	C32	1.325178
C32	H49	1.080967
C32	H50	1.083540

Total SCF energy

	Value	Units
Total Energy	-2093.78496901	Eh
Nuclear Repulsion	3610.35869338	Eh
Electronic Energy	-5704.14366239	Eh
One Electron Energy	-10057.40258401	Eh
Two Electron Energy	4353.25892162	Eh
Potential Energy	-4180.69206331	Eh
Kinetic Energy	2086.90709430	Eh
Virial Ratio	2.00329573
Dispersion correction	-0.029869370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.76031	-28.99570	-2.23539
y	12.53038	-12.50936	0.02102
z	9.46171	-8.34728	1.11443
μ [Debye]			6.34908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78496901	Eh
Final Single Point Energy	-2093.81483838
Nuclear Repulsion	3610.35869338	Eh
Dispersion correction	-0.029869370	Eh

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