butafenacil_CONF815_water

Title:	butafenacil_CONF815_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364595
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_CONF815_water
Cl	3.400423	-3.662242	0.326774
F	-5.479137	2.113621	0.307846
F	-5.552716	1.783931	-1.807062
F	-6.510724	0.394082	-0.491208
O	3.135176	0.254052	-0.959986
O	3.027844	2.175713	0.842503
O	-2.127018	-1.133525	1.861918
O	-1.443009	-0.675933	-2.591800
O	5.254928	2.370617	0.861624
O	3.903707	-0.688176	0.919194
N	-1.790238	-0.915917	-0.363408
N	-3.782180	-0.173500	0.640791
C	4.184459	1.244805	-0.986970
C	-0.531810	-1.575904	-0.215075
C	-4.149060	0.375992	-0.561613
C	-2.541664	-0.758758	0.786644
C	3.752581	2.244903	-2.052991
C	5.521050	0.622261	-1.347464
C	1.861585	-1.453660	-0.038246
C	0.631729	-0.830395	-0.219041
C	-2.153843	-0.469530	-1.627319
C	-3.400610	0.250500	-1.667767
C	4.236590	1.971151	0.357033
C	-0.485315	-2.951890	-0.068126
C	3.084784	-0.611316	0.039127
C	1.899963	-2.835131	0.130401
C	-4.603185	-0.126465	1.855234
C	0.734247	-3.584035	0.100091
C	-5.436747	1.172494	-0.635132
C	2.896871	2.851762	2.092053
C	1.454333	3.048639	2.399272
C	0.420514	2.741332	1.627084
H	3.733485	1.760720	-3.029407
H	2.765144	2.657849	-1.849957
H	4.465855	3.066739	-2.101288
H	6.255027	1.404555	-1.533654
H	5.914428	-0.033392	-0.574160
H	5.414588	0.049295	-2.268215
H	0.581082	0.243912	-0.336532
H	-3.692976	0.680118	-2.612426
H	-1.394788	-3.537508	-0.081769
H	-4.362080	0.742406	2.462156
H	-5.656474	-0.128341	1.610477
H	-4.419668	-1.023847	2.434077
H	0.773825	-4.658636	0.209561
H	3.405433	3.819527	2.057096
H	3.373096	2.264842	2.882801
H	1.283189	3.501867	3.370076
H	-0.588681	2.938078	1.963232
H	0.519845	2.297215	0.645604

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	1.724545
F2	C29	1.332938
F3	C29	1.326923
F4	C29	1.334191
O5	C13	1.443369
O5	C25	1.322735
O6	C23	1.318557
O6	C30	1.426735
O7	C16	1.211856
O8	C21	1.215776
O9	C23	1.204657
O10	C25	1.204600
N11	C21	1.388863
N11	C14	1.428715
N11	C16	1.382736
N12	C27	1.466674
N12	C16	1.379377
N12	C15	1.371976
C13	C18	1.517891
C13	C17	1.524177
C13	C23	1.528607
C14	C24	1.384591
C14	C20	1.381891
C15	C22	1.341455
C15	C29	1.515902
C17	H33	1.090039
C17	H35	1.089269
C17	H34	1.089394
C18	H36	1.088748
C18	H37	1.087486
C18	H38	1.089682
C19	C25	1.487194
C19	C26	1.392256
C19	C20	1.390572
C20	H39	1.081899
C21	C22	1.440315
C22	H40	1.078161
C24	C28	1.383920
C24	H41	1.081793
C26	C28	1.385882
C27	H42	1.086933
C27	H43	1.081354
C27	H44	1.083528
C28	H45	1.080887
C30	H46	1.093813
C30	H47	1.093868
C30	C31	1.487972
C31	H48	1.084973
C31	C32	1.326459
C32	H49	1.081748
C32	H50	1.081855

Solvation input


CPCM Dielectric	-0.06022504Eh
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	-2093.80662449	Eh
Nuclear Repulsion	3581.43226942	Eh
Electronic Energy	-5675.23889391	Eh
One Electron Energy	-9999.74561865	Eh
Two Electron Energy	4324.50672474	Eh
Potential Energy	-4180.61975473	Eh
Kinetic Energy	2086.81313024	Eh
Virial Ratio	2.00335128
Dispersion correction	-0.028831266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.94933	-32.40114	-3.45181
y	15.87467	-14.95460	0.92007
z	4.59055	-4.80434	-0.21378
μ [Debye]			9.09637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80662449	Eh
Final Single Point Energy	-2093.83545575
CPCM Dielectric	-0.06022504	Eh
Nuclear Repulsion	3581.43226942	Eh
Dispersion correction	-0.028831266	Eh

Report data

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