butafenacil_CONF442_water

Title:	butafenacil_CONF442_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/290538
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H18ClF3N2O6
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

50
butafenacil_CONF442_water
Cl	3.322468	-2.892367	-1.024123
F	-6.589199	1.133862	-0.834912
F	-6.991296	-0.383759	0.617063
F	-6.044849	1.464487	1.210694
O	3.665952	-0.371697	0.211345
O	3.880078	2.206481	-0.413969
O	-2.351452	-2.070482	1.579056
O	-2.167800	-0.038969	-2.455508
O	4.645553	2.682247	1.634863
O	2.057831	0.653299	1.356117
N	-2.253754	-1.014491	-0.412481
N	-4.140812	-0.800637	0.971335
C	4.696862	0.397401	0.864216
C	-0.905318	-1.460698	-0.559724
C	-4.734085	-0.048774	-0.013030
C	-2.888804	-1.346328	0.769014
C	5.960569	0.127706	0.055512
C	4.879721	-0.049217	2.304451
C	1.441945	-1.096739	-0.108911
C	0.105250	-0.717443	0.009773
C	-2.800680	-0.261052	-1.441279
C	-4.133002	0.218046	-1.182461
C	4.382286	1.890380	0.765698
C	-0.612461	-2.610501	-1.271219
C	2.412382	-0.191567	0.566464
C	1.729022	-2.264065	-0.825010
C	-4.802329	-1.151564	2.233269
C	0.705515	-3.007413	-1.398912
C	-6.105724	0.540580	0.248996
C	3.615090	3.594853	-0.689556
C	4.873336	4.347437	-0.964530
C	5.203827	5.467383	-0.336225
H	5.833527	0.373544	-0.998066
H	6.783860	0.722655	0.449149
H	6.237995	-0.923126	0.137649
H	5.783874	0.394839	2.717901
H	4.047455	0.219608	2.950947
H	5.005725	-1.131333	2.333596
H	-0.144119	0.181196	0.557295
H	-4.603337	0.812409	-1.949085
H	-1.399086	-3.200814	-1.721470
H	-4.046194	-1.433813	2.954640
H	-5.329232	-0.300925	2.648236
H	-5.482803	-1.988831	2.098949
H	0.939862	-3.909378	-1.946558
H	3.043593	4.044333	0.124218
H	2.980921	3.570521	-1.575281
H	5.510610	3.950859	-1.748772
H	6.103396	6.012539	-0.590069
H	4.585331	5.884126	0.450034

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	1.724378
F2	C29	1.326872
F3	C29	1.331959
F4	C29	1.334981
O5	C13	1.442403
O5	C25	1.315292
O6	C30	1.440050
O6	C23	1.320510
O7	C16	1.212153
O8	C21	1.215943
O9	C23	1.204911
O10	C25	1.209569
N11	C14	1.427957
N11	C21	1.387524
N11	C16	1.381787
N12	C27	1.467389
N12	C16	1.380665
N12	C15	1.373406
C13	C23	1.528938
C13	C17	1.524366
C13	C18	1.518941
C14	C24	1.383487
C14	C20	1.377680
C15	C29	1.515714
C15	C22	1.341664
C17	H35	1.089936
C17	H34	1.089368
C17	H33	1.089313
C18	H38	1.089817
C18	H36	1.088861
C18	H37	1.087608
C19	C25	1.489032
C19	C26	1.399236
C19	C20	1.394527
C20	H39	1.081442
C21	C22	1.439307
C22	H40	1.078051
C24	C28	1.382355
C24	H41	1.081653
C26	C28	1.389063
C27	H44	1.087245
C27	H43	1.083241
C27	H42	1.082488
C28	H45	1.080914
C30	C31	1.491703
C30	H46	1.091270
C30	H47	1.089620
C31	C32	1.325998
C31	H48	1.085554
C32	H50	1.083704
C32	H49	1.082061

Solvation input


CPCM Dielectric	-0.05712399Eh
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	-2093.80423747	Eh
Nuclear Repulsion	3479.22470207	Eh
Electronic Energy	-5573.02893954	Eh
One Electron Energy	-9796.18895332	Eh
Two Electron Energy	4223.16001378	Eh
Potential Energy	-4180.62598389	Eh
Kinetic Energy	2086.82174642	Eh
Virial Ratio	2.00334599
Dispersion correction	-0.027026721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.36975	-48.85874	-1.48900
y	14.18679	-14.95749	-0.77069
z	6.51353	-6.99938	-0.48585
μ [Debye]			4.43697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80423747	Eh
CPCM Dielectric	-0.05712399	Eh
Nuclear Repulsion	3479.22470207	Eh
Dispersion correction	-0.027026721	Eh

Report data

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