butafenacil_CONF200_water

Title:	butafenacil_CONF200_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364735
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_CONF200_water
Cl	3.369698	-3.532018	0.420185
F	-5.292061	2.448680	-1.079544
F	-6.088411	0.752330	-2.114563
F	-6.343697	0.906752	0.006403
O	2.938297	0.418460	-1.063136
O	2.754508	2.192677	0.871979
O	-1.728476	-0.033874	1.674041
O	-2.007563	-1.841004	-2.465339
O	4.980887	2.484045	0.863178
O	3.885241	-0.569844	0.707398
N	-1.859026	-0.905392	-0.405418
N	-3.497267	0.583795	0.384230
C	3.895850	1.500243	-1.059802
C	-0.597301	-1.538536	-0.196244
C	-4.185901	0.393056	-0.788048
C	-2.329399	-0.111260	0.623341
C	3.319531	2.547853	-2.004713
C	5.253951	1.032351	-1.548802
C	1.799539	-1.369948	-0.104327
C	0.555295	-0.787499	-0.320222
C	-2.496689	-1.116329	-1.620122
C	-3.743474	-0.412886	-1.764786
C	3.963385	2.095897	0.349352
C	-0.531971	-2.884944	0.113754
C	2.998200	-0.493859	-0.104731
C	1.859822	-2.728647	0.203476
C	-3.975891	1.426255	1.486853
C	0.702355	-3.484136	0.298841
C	-5.491134	1.132324	-0.992222
C	2.579622	2.519434	2.265794
C	2.016775	1.321145	2.953772
C	2.631356	0.706263	3.955440
H	3.961801	3.427503	-2.015330
H	3.279080	2.151908	-3.019288
H	2.316933	2.858631	-1.713141
H	5.143275	0.565660	-2.526269
H	5.917364	1.886017	-1.669562
H	5.733598	0.323137	-0.879514
H	0.481702	0.265415	-0.558414
H	-4.286925	-0.552453	-2.685294
H	-1.433990	-3.473667	0.211229
H	-4.457561	2.321068	1.114530
H	-4.655425	0.876145	2.133693
H	-3.124947	1.751963	2.071902
H	0.759089	-4.539671	0.524471
H	1.882462	3.357455	2.291400
H	3.518097	2.838082	2.717877
H	1.054405	0.962940	2.598881
H	2.190131	-0.151431	4.446486
H	3.590723	1.042845	4.330159

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	1.723976
F2	C29	1.334185
F3	C29	1.326946
F4	C29	1.332291
O5	C13	1.444705
O5	C25	1.324558
O6	C23	1.320564
O6	C30	1.442247
O7	C16	1.212876
O8	C21	1.216055
O9	C23	1.204154
O10	C25	1.205060
N11	C14	1.427086
N11	C21	1.388025
N11	C16	1.382115
N12	C27	1.467855
N12	C15	1.372893
N12	C16	1.379924
C13	C23	1.531365
C13	C17	1.523971
C13	C18	1.517393
C14	C24	1.383178
C14	C20	1.381269
C15	C29	1.513882
C15	C22	1.341380
C17	H33	1.089223
C17	H35	1.089403
C17	H34	1.089849
C18	H36	1.088803
C18	H38	1.086735
C18	H37	1.087863
C19	C25	1.484695
C19	C26	1.394432
C19	C20	1.390684
C20	H39	1.082026
C21	C22	1.438830
C22	H40	1.078032
C24	C28	1.384503
C24	H41	1.081543
C26	C28	1.385492
C27	H44	1.082808
C27	H42	1.082276
C27	H43	1.087561
C28	H45	1.080871
C30	H46	1.090398
C30	H47	1.089335
C30	C31	1.491981
C31	C32	1.326321
C31	H48	1.086469
C32	H50	1.083553
C32	H49	1.082333

Solvation input


CPCM Dielectric	-0.05892316Eh
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	-2093.80437400	Eh
Nuclear Repulsion	3595.31173855	Eh
Electronic Energy	-5689.11611255	Eh
One Electron Energy	-10027.83722758	Eh
Two Electron Energy	4338.72111504	Eh
Potential Energy	-4180.63458050	Eh
Kinetic Energy	2086.83020650	Eh
Virial Ratio	2.00334199
Dispersion correction	-0.029162287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.50161	-35.94951	-3.44790
y	15.79930	-14.37629	1.42301
z	9.53660	-9.68150	-0.14491
μ [Debye]			9.48808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.804374	Eh
Final Single Point Energy	-2093.83353629
CPCM Dielectric	-0.05892316	Eh
Nuclear Repulsion	3595.31173855	Eh
Dispersion correction	-0.029162287	Eh

Report data

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