cyflufenamid_CONF50_gas

Title:	cyflufenamid_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402373
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cyflufenamid_CONF50_gas
F	2.060035	1.406425	1.856436
F	0.346444	-1.353189	-1.994318
F	2.123378	-2.285171	-2.757406
F	1.194823	-3.045974	-0.975030
F	4.726592	1.382638	1.534165
O	-1.469143	-0.931974	1.423775
O	1.060949	1.902787	-1.419528
N	-0.128808	-1.060454	1.192466
N	-0.460836	0.874818	-0.077933
C	-1.971592	-3.296831	1.177452
C	-3.031492	-4.334835	1.384412
C	-3.068349	-3.455195	0.173640
C	-1.953794	-2.094979	2.073014
C	0.318762	-0.139835	0.440034
C	1.777107	-0.184089	0.165410
C	2.353385	-1.010747	-0.797224
C	2.598354	0.611488	0.937427
C	-0.064921	1.808559	-0.999171
C	-1.172861	2.725175	-1.505426
C	3.729681	-1.017050	-0.966545
C	1.500010	-1.922120	-1.632377
C	-2.439950	2.763975	-0.701328
C	3.970927	0.602465	0.767749
C	4.541964	-0.210073	-0.186086
C	-3.530976	1.968654	-1.040856
C	-2.533836	3.580729	0.423235
C	-4.689080	1.988727	-0.276272
C	-3.689130	3.604025	1.187666
C	-4.770550	2.806772	0.839721
H	-0.991648	-3.654723	0.882603
H	-3.770037	-4.164588	2.158721
H	-2.759658	-5.374822	1.263968
H	-3.830764	-2.687214	0.125266
H	-2.821260	-3.887752	-0.786560
H	-1.359326	-2.288818	2.971083
H	-2.967171	-1.835552	2.388510
H	-1.428849	0.869128	0.211692
H	-1.382675	2.408421	-2.531214
H	-0.733512	3.720641	-1.587477
H	4.189271	-1.647771	-1.713133
H	5.615168	-0.209727	-0.317336
H	-3.476562	1.329829	-1.914725
H	-1.693284	4.205647	0.701027
H	-5.529673	1.368318	-0.557753
H	-3.746234	4.247034	2.055940
H	-5.673495	2.825972	1.435305

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	1.329018
F2	C21	1.336188
F3	C21	1.336445
F4	C21	1.337270
F5	C23	1.329320
O6	C13	1.417384
O6	N8	1.366202
O7	C18	1.205472
N8	C14	1.270438
N9	C14	1.380429
N9	C18	1.370146
N9	H37	1.010428
C10	C12	1.495190
C10	C13	1.498932
C10	C11	1.497889
C10	H30	1.084118
C11	H32	1.081653
C11	H31	1.083507
C11	C12	1.497028
C12	H34	1.081731
C12	H33	1.083241
C13	H35	1.094301
C13	H36	1.092599
C14	C15	1.484637
C15	C17	1.379638
C15	C16	1.393601
C16	C20	1.386687
C16	C21	1.502109
C17	C23	1.383050
C18	C19	1.524470
C19	H39	1.091198
C19	C22	1.501197
C19	H38	1.093890
C20	C24	1.385688
C20	H40	1.080012
C22	C26	1.393034
C22	C25	1.392175
C23	C24	1.376990
C24	H41	1.081200
C25	H42	1.083838
C25	C27	1.387875
C26	H43	1.083614
C26	C28	1.385497
C27	H44	1.082005
C27	C29	1.386101
C28	H45	1.081952
C28	C29	1.387857
C29	H46	1.081850

Total SCF energy

	Value	Units
Total Energy	-1531.64827737	Eh
Nuclear Repulsion	2934.62924569	Eh
Electronic Energy	-4466.27752306	Eh
One Electron Energy	-7938.53718527	Eh
Two Electron Energy	3472.25966222	Eh
Potential Energy	-3057.48084891	Eh
Kinetic Energy	1525.83257154	Eh
Virial Ratio	2.00381150
Dispersion correction	-0.023538107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.20320	39.08295	-1.12025
y	-0.62984	0.70026	0.07042
z	6.83397	-6.71562	0.11834
μ [Debye]			2.86889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64827737	Eh
Final Single Point Energy	-1531.67181547
Nuclear Repulsion	2934.62924569	Eh
Dispersion correction	-0.023538107	Eh

Report data

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