butafenacil_CONF745_gas

Title:	butafenacil_CONF745_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364995
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_CONF745_gas
Cl	3.386730	-3.940927	0.389951
F	-5.973494	0.790080	-1.881153
F	-6.071753	1.061292	0.242796
F	-4.988605	2.468777	-0.985972
O	3.105758	0.061861	-1.019869
O	2.395757	1.607021	0.916644
O	-1.372121	-0.021504	1.618809
O	-2.142824	-2.161826	-2.308759
O	4.433324	2.527321	1.116096
O	3.985238	-0.978374	0.763293
N	-1.732633	-1.076241	-0.353222
N	-3.224650	0.570613	0.443746
C	3.909197	1.238859	-0.854546
C	-0.498435	-1.778010	-0.192483
C	-4.014603	0.350993	-0.659834
C	-2.060756	-0.168997	0.642030
C	3.383588	2.216898	-1.903434
C	5.390131	0.971522	-1.072106
C	1.907901	-1.718892	-0.118316
C	0.688015	-1.085918	-0.323234
C	-2.491880	-1.342781	-1.498980
C	-3.701158	-0.550222	-1.600024
C	3.642420	1.854780	0.522831
C	-0.485879	-3.131516	0.092425
C	3.131882	-0.873226	-0.069306
C	1.914300	-3.081103	0.171701
C	-3.566091	1.515083	1.508354
C	0.722505	-3.785369	0.254787
C	-5.275695	1.174734	-0.820912
C	1.957423	2.158196	2.164322
C	1.488257	3.564383	1.985053
C	2.076946	4.610408	2.545754
H	3.911988	3.166163	-1.827899
H	3.548829	1.816192	-2.903621
H	2.317474	2.406436	-1.781654
H	5.822236	0.351583	-0.292231
H	5.531834	0.476382	-2.033206
H	5.935990	1.912975	-1.096941
H	0.670085	-0.030116	-0.551477
H	-4.321366	-0.716561	-2.465259
H	-1.411338	-3.682683	0.186869
H	-4.328755	1.108525	2.168850
H	-2.674060	1.699016	2.093737
H	-3.900410	2.461434	1.099064
H	0.741713	-4.846044	0.460641
H	2.751026	2.097252	2.910073
H	1.138119	1.508598	2.473622
H	0.612611	3.704980	1.359116
H	1.701577	5.615129	2.407628
H	2.961814	4.500562	3.159253

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	1.719006
F2	C29	1.326270
F3	C29	1.333436
F4	C29	1.335744
O5	C13	1.434632
O5	C25	1.333657
O6	C23	1.330655
O6	C30	1.432701
O7	C16	1.204188
O8	C21	1.203502
O9	C23	1.195744
O10	C25	1.196868
N11	C14	1.428832
N11	C21	1.400093
N11	C16	1.386104
N12	C15	1.374826
N12	C27	1.463556
N12	C16	1.393194
C13	C23	1.532219
C13	C18	1.520515
C13	C17	1.527413
C14	C24	1.383224
C14	C20	1.379765
C15	C29	1.514876
C15	C22	1.339550
C17	H33	1.089044
C17	H35	1.089658
C17	H34	1.090066
C18	H37	1.090393
C18	H36	1.085930
C18	H38	1.088537
C19	C25	1.488517
C19	C26	1.392756
C19	C20	1.389521
C20	H39	1.080340
C21	C22	1.449384
C22	H40	1.077478
C24	C28	1.383502
C24	H41	1.081286
C26	C28	1.386820
C27	H44	1.083913
C27	H43	1.082693
C27	H42	1.087750
C28	H45	1.080637
C30	H47	1.090368
C30	C31	1.493190
C30	H46	1.090717
C31	C32	1.324805
C31	H48	1.085505
C32	H50	1.082330
C32	H49	1.081409

Total SCF energy

	Value	Units
Total Energy	-2093.78222267	Eh
Nuclear Repulsion	3593.38705598	Eh
Electronic Energy	-5687.16927865	Eh
One Electron Energy	-10023.48593102	Eh
Two Electron Energy	4336.31665237	Eh
Potential Energy	-4180.69700412	Eh
Kinetic Energy	2086.91478144	Eh
Virial Ratio	2.00329071
Dispersion correction	-0.028785893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.74383	-32.67499	-1.93116
y	23.35891	-22.29232	1.06660
z	7.03206	-7.06061	-0.02855
μ [Debye]			5.60800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78222267	Eh
Final Single Point Energy	-2093.81100857
Nuclear Repulsion	3593.38705598	Eh
Dispersion correction	-0.028785893	Eh

Report data

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