cyflufenamid_CONF233_water

Title:	cyflufenamid_CONF233_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402183
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cyflufenamid_CONF233_water
F	1.856251	1.299796	1.896117
F	1.611684	-2.872821	-1.425508
F	0.957121	-1.077588	-2.414772
F	2.843652	-1.965269	-2.928464
F	4.531596	1.444566	1.987824
O	-1.336830	-1.391070	0.763963
O	1.088042	2.058933	-1.346013
N	0.026505	-1.366136	0.715605
N	-0.372786	0.727819	-0.224625
C	-3.288107	-2.619306	1.198094
C	-4.161228	-3.195062	2.270185
C	-4.187234	-1.724483	1.996405
C	-1.812795	-2.561964	1.424144
C	0.459978	-0.291342	0.182306
C	1.933546	-0.171456	0.081239
C	2.702873	-0.861515	-0.856815
C	2.578881	0.612019	1.013977
C	-0.044542	1.816305	-0.976159
C	-1.205961	2.714205	-1.356324
C	4.086078	-0.767739	-0.825821
C	2.031303	-1.696646	-1.905647
C	-2.513548	2.432172	-0.673859
C	3.958471	0.695554	1.050179
C	4.719491	0.006513	0.134211
C	-2.829284	3.058664	0.529672
C	-3.408011	1.502544	-1.202227
C	-4.012557	2.763681	1.191565
C	-4.588795	1.200305	-0.537550
C	-4.893857	1.830407	0.661326
H	-3.587761	-2.820448	0.175065
H	-3.687041	-3.534414	3.182826
H	-5.008868	-3.791066	1.959444
H	-3.729482	-1.063407	2.722282
H	-5.055176	-1.309771	1.500440
H	-1.316142	-3.444712	1.012234
H	-1.582555	-2.509514	2.493556
H	-1.349123	0.607705	0.013003
H	-1.312150	2.623120	-2.441091
H	-0.883126	3.739335	-1.164914
H	4.697572	-1.293926	-1.544217
H	5.798445	0.075180	0.164419
H	-2.142014	3.782322	0.951560
H	-3.174467	1.007641	-2.137700
H	-4.246181	3.261627	2.123583
H	-5.271885	0.474128	-0.958530
H	-5.815568	1.597467	1.178347

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C17	1.331692
F2	C21	1.337909
F3	C21	1.340264
F4	C21	1.333501
F5	C23	1.329913
O6	C13	1.425964
O6	N8	1.364420
O7	C18	1.215898
N8	C14	1.275731
N9	C18	1.362846
N9	C14	1.377599
N9	H37	1.011992
C10	C13	1.493631
C10	H30	1.084822
C10	C12	1.498812
C10	C11	1.497736
C11	H32	1.081792
C11	C12	1.496073
C11	H31	1.083017
C12	H33	1.083262
C12	H34	1.082262
C13	H35	1.093425
C13	H36	1.095173
C14	C15	1.481887
C15	C16	1.395704
C15	C17	1.378510
C16	C20	1.386727
C16	C21	1.499499
C17	C23	1.382591
C18	C19	1.516458
C19	H39	1.091674
C19	H38	1.093751
C19	C22	1.501694
C20	C24	1.386485
C20	H40	1.080227
C22	C25	1.393079
C22	C26	1.394075
C23	C24	1.375837
C24	H41	1.081559
C25	H42	1.083518
C25	C27	1.387535
C26	H43	1.083781
C26	C28	1.388306
C27	H44	1.082214
C27	C29	1.388828
C28	H45	1.082206
C28	C29	1.388307
C29	H46	1.082184

Solvation input


CPCM Dielectric	-0.03480531Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.66052473	Eh
Nuclear Repulsion	2928.90111146	Eh
Electronic Energy	-4460.56163619	Eh
One Electron Energy	-7928.14464780	Eh
Two Electron Energy	3467.58301161	Eh
Potential Energy	-3057.46323106	Eh
Kinetic Energy	1525.80270633	Eh
Virial Ratio	2.00383917
Dispersion correction	-0.024369314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.37287	44.96046	-1.41241
y	0.62112	-0.83779	-0.21666
z	11.52250	-11.07505	0.44745
μ [Debye]			3.80596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66052473	Eh
Final Single Point Energy	-1531.68489404
CPCM Dielectric	-0.03480531	Eh
Nuclear Repulsion	2928.90111146	Eh
Dispersion correction	-0.024369314	Eh

Report data

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