butafenacil_CONF27_gas

Title:	butafenacil_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365076
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_CONF27_gas
Cl	3.426613	-3.257732	-0.335894
F	-6.838660	-0.122859	-0.413183
F	-6.074311	1.291764	1.028552
F	-6.012698	1.742569	-1.066513
O	3.796273	-0.362919	-0.064544
O	3.467127	2.180779	-0.636863
O	-2.523665	-2.191912	1.461427
O	-1.523443	0.291608	-2.196080
O	5.113026	2.840345	0.734629
O	2.504903	0.406347	1.593854
N	-2.019888	-0.951360	-0.359885
N	-4.152372	-0.832880	0.640020
C	4.894008	0.501884	0.251059
C	-0.701716	-1.499872	-0.353780
C	-4.496153	0.132945	-0.275706
C	-2.872193	-1.383295	0.642115
C	5.887098	0.266832	-0.887006
C	5.527364	0.155148	1.590980
C	1.643515	-1.242466	0.132359
C	0.341994	-0.753128	0.150353
C	-2.325757	-0.013708	-1.352630
C	-3.660572	0.539662	-1.241204
C	4.488079	1.977591	0.189885
C	-0.469774	-2.766743	-0.858407
C	2.690997	-0.320906	0.655974
C	1.866560	-2.525406	-0.362214
C	-5.038083	-1.290619	1.710857
C	0.811215	-3.284702	-0.846660
C	-5.869403	0.765900	-0.180065
C	3.147974	3.519742	-0.993288
C	2.224022	4.221564	-0.054808
C	1.698493	3.749455	1.064334
H	5.439026	0.475609	-1.858119
H	6.760383	0.904624	-0.761025
H	6.218234	-0.771610	-0.881050
H	4.881254	0.386981	2.433245
H	5.769168	-0.907717	1.614270
H	6.452552	0.713851	1.716146
H	0.157658	0.234357	0.551652
H	-3.937111	1.294051	-1.958850
H	-1.286504	-3.356285	-1.252013
H	-4.666074	-2.240911	2.073663
H	-5.049412	-0.589485	2.543179
H	-6.046704	-1.443256	1.344233
H	0.997133	-4.283360	-1.215211
H	2.677587	3.443065	-1.976316
H	4.061973	4.108527	-1.116213
H	1.980147	5.229644	-0.377088
H	1.039049	4.366490	1.658677
H	1.907486	2.760051	1.444430

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	1.723589
F2	C29	1.335551
F3	C29	1.333895
F4	C29	1.326727
O5	C13	1.432659
O5	C25	1.320055
O6	C30	1.421872
O6	C23	1.329338
O7	C16	1.202749
O8	C21	1.203467
O9	C23	1.196515
O10	C25	1.201310
N11	C14	1.427754
N11	C16	1.384556
N11	C21	1.399389
N12	C16	1.393492
N12	C27	1.463113
N12	C15	1.374612
C13	C18	1.522089
C13	C17	1.528617
C13	C23	1.531741
C14	C20	1.378806
C14	C24	1.383260
C15	C29	1.515122
C15	C22	1.340075
C17	H33	1.089687
C17	H35	1.089976
C17	H34	1.088704
C18	H38	1.088020
C18	H36	1.086561
C18	H37	1.090272
C19	C26	1.392942
C19	C25	1.490189
C19	C20	1.390587
C20	H39	1.081733
C21	C22	1.449264
C22	H40	1.077308
C24	C28	1.381793
C24	H41	1.081450
C26	C28	1.387433
C27	H42	1.083085
C27	H44	1.083987
C27	H43	1.088337
C28	H45	1.080608
C30	H46	1.092468
C30	H47	1.094154
C30	C31	1.492309
C31	H48	1.086078
C31	C32	1.323460
C32	H50	1.080311
C32	H49	1.081130

Total SCF energy

	Value	Units
Total Energy	-2093.78362129	Eh
Nuclear Repulsion	3537.41125596	Eh
Electronic Energy	-5631.19487725	Eh
One Electron Energy	-9911.86853145	Eh
Two Electron Energy	4280.67365420	Eh
Potential Energy	-4180.68826763	Eh
Kinetic Energy	2086.90464634	Eh
Virial Ratio	2.00329626
Dispersion correction	-0.028360914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.89082	-40.14288	-1.25206
y	11.80840	-12.30511	-0.49671
z	4.90507	-5.49062	-0.58555
μ [Debye]			3.73328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78362129	Eh
Final Single Point Energy	-2093.8119822
Nuclear Repulsion	3537.41125596	Eh
Dispersion correction	-0.028360914	Eh

Report data

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