butafenacil_CONF485_water

Title:	butafenacil_CONF485_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364680
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_CONF485_water
Cl	3.382980	-3.919928	0.255582
F	-5.912384	0.988599	-1.827551
F	-6.210455	0.638322	0.264052
F	-5.189425	2.420229	-0.411170
O	3.251052	0.078115	-0.941157
O	2.647561	1.722751	0.962224
O	-1.353132	-0.100402	1.646178
O	-1.978598	-1.763600	-2.516611
O	4.762833	2.440861	1.192495
O	3.954933	-0.965848	0.912770
N	-1.694631	-0.968663	-0.411908
N	-3.270619	0.476170	0.571860
C	4.148468	1.193503	-0.773228
C	-0.462707	-1.680469	-0.288209
C	-4.025295	0.376313	-0.570745
C	-2.063177	-0.185638	0.667294
C	3.720051	2.200989	-1.835389
C	5.599713	0.792753	-0.971552
C	1.934606	-1.656601	-0.131400
C	0.731879	-0.987354	-0.328117
C	-2.405105	-1.089498	-1.598981
C	-3.647581	-0.362528	-1.624751
C	3.908514	1.839903	0.592826
C	-0.474559	-3.053076	-0.112088
C	3.169505	-0.841404	0.008318
C	1.916448	-3.036921	0.052232
C	-3.603251	1.358909	1.696145
C	0.720656	-3.736144	0.038023
C	-5.346185	1.115823	-0.634747
C	2.162159	2.331894	2.175884
C	1.194088	3.405537	1.812512
C	-0.096396	3.353328	2.116290
H	4.313034	3.109984	-1.745885
H	3.888943	1.786986	-2.829554
H	2.667341	2.467221	-1.742916
H	6.223810	1.682641	-1.033864
H	5.986655	0.163482	-0.173950
H	5.700702	0.258428	-1.915918
H	0.723895	0.084538	-0.473686
H	-4.247830	-0.442049	-2.516809
H	-1.409431	-3.596673	-0.085932
H	-4.669215	1.374511	1.884591
H	-3.136176	0.973594	2.593395
H	-3.240401	2.368912	1.516423
H	0.715877	-4.810023	0.160277
H	2.992280	2.723282	2.763777
H	1.680038	1.537526	2.744828
H	1.598738	4.261559	1.281450
H	-0.771953	4.155068	1.848205
H	-0.523649	2.508894	2.643814

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	1.723882
F2	C29	1.326480
F3	C29	1.335219
F4	C29	1.332680
O5	C13	1.441404
O5	C25	1.324261
O6	C30	1.442096
O6	C23	1.319160
O7	C16	1.212288
O8	C21	1.215881
O9	C23	1.204415
O10	C25	1.204333
N11	C14	1.428148
N11	C21	1.388710
N11	C16	1.383341
N12	C15	1.372972
N12	C27	1.467613
N12	C16	1.380222
C13	C18	1.518567
C13	C23	1.530201
C13	C17	1.525370
C14	C24	1.383911
C14	C20	1.381679
C15	C29	1.515164
C15	C22	1.341448
C17	H34	1.090086
C17	H35	1.089784
C17	H33	1.088996
C18	H36	1.088706
C18	H38	1.089738
C18	H37	1.087141
C19	C25	1.486285
C19	C26	1.392600
C19	C20	1.390375
C20	H39	1.081761
C21	C22	1.439756
C22	H40	1.078142
C24	C28	1.384794
C24	H41	1.081743
C26	C28	1.385292
C27	H42	1.082605
C27	H43	1.082444
C27	H44	1.088148
C28	H45	1.080826
C30	H46	1.089910
C30	C31	1.490607
C30	H47	1.089568
C31	H48	1.085607
C31	C32	1.326784
C32	H49	1.082143
C32	H50	1.083465

Solvation input


CPCM Dielectric	-0.05636225Eh
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	-2093.80359299	Eh
Nuclear Repulsion	3605.32433105	Eh
Electronic Energy	-5699.12792404	Eh
One Electron Energy	-10047.38825122	Eh
Two Electron Energy	4348.26032718	Eh
Potential Energy	-4180.62204900	Eh
Kinetic Energy	2086.81845602	Eh
Virial Ratio	2.00334727
Dispersion correction	-0.029516258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.83331	-32.17844	-3.34513
y	21.12190	-19.60477	1.51714
z	6.05721	-6.26791	-0.21070
μ [Debye]			9.35161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80359299	Eh
Final Single Point Energy	-2093.83310924
CPCM Dielectric	-0.05636225	Eh
Nuclear Repulsion	3605.32433105	Eh
Dispersion correction	-0.029516258	Eh

Report data

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