butafenacil_CONF408_gas

Title:	butafenacil_CONF408_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365055
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_CONF408_gas
Cl	3.376153	-2.302219	0.459460
F	-6.655718	1.373471	-0.221898
F	-6.665164	0.384817	-2.121638
F	-7.137106	-0.727063	-0.350340
O	3.489303	0.202652	-1.004092
O	4.788935	1.140014	1.102405
O	-2.623348	-0.950947	1.878025
O	-1.952873	-0.617567	-2.595035
O	5.340901	3.020544	0.023033
O	2.157225	1.754738	-0.097254
N	-2.278180	-0.762775	-0.349122
N	-4.404664	-0.357386	0.590401
C	4.552619	1.133303	-1.248524
C	-0.908364	-1.120152	-0.161194
C	-4.886073	-0.119739	-0.675470
C	-3.068936	-0.707021	0.787429
C	4.202633	2.082992	-2.383398
C	5.749524	0.261517	-1.620699
C	1.419791	-0.494932	-0.174684
C	0.074311	-0.162960	-0.301015
C	-2.707608	-0.531053	-1.661331
C	-4.111562	-0.190465	-1.766332
C	4.911977	1.902482	0.024883
C	-0.565991	-2.427335	0.136215
C	2.389484	0.614930	-0.396933
C	1.754447	-1.807381	0.156284
C	-5.242900	-0.319365	1.789465
C	0.761506	-2.764526	0.312958
C	-6.350540	0.231947	-0.841674
C	5.104905	1.732953	2.365033
C	4.974603	0.669120	3.400036
C	4.232202	0.791956	4.490140
H	3.904329	1.508503	-3.260620
H	3.399226	2.766030	-2.119953
H	5.072019	2.679730	-2.652233
H	6.626498	0.884007	-1.793957
H	5.980641	-0.456640	-0.835167
H	5.540619	-0.290313	-2.537259
H	-0.192728	0.860786	-0.525744
H	-4.493798	-0.001881	-2.755763
H	-1.332066	-3.183178	0.242951
H	-5.950214	-1.145060	1.803613
H	-4.595047	-0.412580	2.651850
H	-5.774673	0.623865	1.865886
H	1.033552	-3.776952	0.575018
H	4.431591	2.569345	2.565726
H	6.125238	2.127144	2.339065
H	5.556521	-0.232839	3.239796
H	4.192259	0.012010	5.237773
H	3.634194	1.674912	4.678537

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	1.722414
F2	C29	1.334291
F3	C29	1.326901
F4	C29	1.334090
O5	C25	1.322202
O5	C13	1.434050
O6	C23	1.325726
O6	C30	1.430260
O7	C16	1.203099
O8	C21	1.203708
O9	C23	1.197515
O10	C25	1.201214
N11	C21	1.399999
N11	C14	1.428087
N11	C16	1.385695
N12	C27	1.463503
N12	C15	1.375013
N12	C16	1.394716
C13	C18	1.526796
C13	C17	1.520637
C13	C23	1.530470
C14	C24	1.383618
C14	C20	1.378919
C15	C29	1.515246
C15	C22	1.339720
C17	H33	1.090202
C17	H35	1.088210
C17	H34	1.086925
C18	H36	1.089310
C18	H37	1.089140
C18	H38	1.090064
C19	C26	1.394294
C19	C20	1.391575
C19	C25	1.490467
C20	H39	1.081605
C21	C22	1.448486
C22	H40	1.077331
C24	H41	1.081463
C24	C28	1.381008
C26	C28	1.388022
C27	H43	1.082640
C27	H44	1.085498
C27	H42	1.087320
C28	H45	1.080597
C30	H47	1.094139
C30	H46	1.092328
C30	C31	1.489950
C31	C32	1.324604
C31	H48	1.085281
C32	H49	1.081141
C32	H50	1.082921

Total SCF energy

	Value	Units
Total Energy	-2093.78468326	Eh
Nuclear Repulsion	3495.91995270	Eh
Electronic Energy	-5589.70463595	Eh
One Electron Energy	-9829.01790814	Eh
Two Electron Energy	4239.31327219	Eh
Potential Energy	-4180.69230203	Eh
Kinetic Energy	2086.90761878	Eh
Virial Ratio	2.00329534
Dispersion correction	-0.027447192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.72534	-46.77029	-1.04494
y	8.38125	-9.36181	-0.98056
z	10.24067	-9.68039	0.56028
μ [Debye]			3.91083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78468326	Eh
Final Single Point Energy	-2093.81213045
Nuclear Repulsion	3495.9199527	Eh
Dispersion correction	-0.027447192	Eh

Report data

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