cyflufenamid_CONF37_gas

Title:	cyflufenamid_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402380
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_CONF37_gas
F	2.434876	0.802635	2.268278
F	1.546734	-1.513266	-3.106143
F	0.648082	-2.541748	-1.448219
F	0.009904	-0.552253	-1.952550
F	5.019962	0.627629	1.583827
O	-1.393692	-0.761559	1.820851
O	1.237158	2.293999	-0.672112
N	-0.133259	-1.045799	1.368447
N	-0.324051	1.105228	0.482693
C	-2.689422	-2.650072	1.017265
C	-1.879415	-3.630707	0.230734
C	-2.968323	-4.118926	1.130812
C	-2.080489	-1.943417	2.189683
C	0.364643	-0.064463	0.731235
C	1.767937	-0.214969	0.270209
C	2.129752	-0.793819	-0.945613
C	2.762080	0.246293	1.107584
C	0.107276	2.165954	-0.271972
C	-0.960936	3.220348	-0.542442
C	3.467496	-0.888861	-1.295729
C	1.081512	-1.348321	-1.864812
C	-2.382625	2.742774	-0.461561
C	4.096319	0.156186	0.753142
C	4.454760	-0.410129	-0.449258
C	-3.195251	3.078379	0.616244
C	-2.898696	1.911834	-1.454717
C	-4.493494	2.594475	0.704953
C	-4.193861	1.428931	-1.369666
C	-4.994990	1.767441	-0.287071
H	-3.414771	-2.061413	0.464477
H	-0.854409	-3.793439	0.534938
H	-2.034976	-3.676898	-0.838462
H	-2.683829	-4.623377	2.046508
H	-3.878251	-4.501370	0.688239
H	-1.404280	-2.609445	2.735884
H	-2.856546	-1.610472	2.882131
H	-1.295278	1.086963	0.761692
H	-0.740901	3.628647	-1.530042
H	-0.790689	4.037528	0.164440
H	3.760154	-1.332324	-2.235887
H	5.498984	-0.474592	-0.722051
H	-2.808941	3.723602	1.396451
H	-2.277420	1.636645	-2.299042
H	-5.111858	2.866375	1.550153
H	-4.579830	0.785571	-2.149361
H	-6.006298	1.388794	-0.220031

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	1.328077
F2	C21	1.335867
F3	C21	1.336293
F4	C21	1.337821
F5	C23	1.328688
O6	C13	1.415809
O6	N8	1.368997
O7	C18	1.205463
N8	C14	1.271600
N9	C14	1.379946
N9	C18	1.371387
N9	H37	1.010671
C10	C12	1.499403
C10	C11	1.495456
C10	H30	1.085461
C10	C13	1.498241
C11	C12	1.494730
C11	H32	1.081440
C11	H31	1.081508
C12	H33	1.083470
C12	H34	1.081713
C13	H35	1.095074
C13	H36	1.092063
C14	C15	1.484733
C15	C17	1.379232
C15	C16	1.394346
C16	C20	1.386064
C16	C21	1.500402
C17	C23	1.383453
C18	C19	1.525116
C19	H39	1.093823
C19	H38	1.091090
C19	C22	1.501938
C20	C24	1.385781
C20	H40	1.079910
C22	C26	1.393969
C22	C25	1.390919
C23	C24	1.376575
C24	H41	1.081192
C25	H42	1.083638
C25	C27	1.388333
C26	H43	1.083789
C26	C28	1.384876
C27	H44	1.081974
C27	C29	1.385495
C28	H45	1.082039
C28	C29	1.388672
C29	H46	1.081948

Total SCF energy

	Value	Units
Total Energy	-1531.64668303	Eh
Nuclear Repulsion	2975.92601731	Eh
Electronic Energy	-4507.57270034	Eh
One Electron Energy	-8021.11388337	Eh
Two Electron Energy	3513.54118303	Eh
Potential Energy	-3057.49084553	Eh
Kinetic Energy	1525.84416250	Eh
Virial Ratio	2.00380283
Dispersion correction	-0.025054219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.28571	37.11418	-1.17153
y	-2.17789	2.19703	0.01914
z	5.65959	-5.77063	-0.11104
μ [Debye]			2.99152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64668303	Eh
Final Single Point Energy	-1531.67173725
Nuclear Repulsion	2975.92601731	Eh
Dispersion correction	-0.025054219	Eh

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