cyflufenamid_CONF301_octanol

Title:	cyflufenamid_CONF301_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402296
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_CONF301_octanol
F	1.547874	1.197588	1.874199
F	1.991371	-3.070458	-1.326934
F	1.095804	-1.424991	-2.386613
F	3.109234	-2.021620	-2.829004
F	4.183977	1.670376	2.050074
O	-1.370207	-1.658878	0.607765
O	1.002971	1.859083	-1.448270
N	-0.008808	-1.581591	0.589132
N	-0.457698	0.506043	-0.355383
C	-3.272287	-2.771837	1.500708
C	-3.865204	-1.514748	2.054562
C	-4.229249	-1.973350	0.672113
C	-1.810578	-2.884710	1.167107
C	0.394709	-0.483798	0.085552
C	1.863551	-0.270493	0.079948
C	2.748490	-0.906900	-0.790744
C	2.378979	0.587311	1.031002
C	-0.126765	1.615589	-1.082204
C	-1.295411	2.511998	-1.444568
C	4.113033	-0.676698	-0.685581
C	2.235559	-1.855607	-1.833087
C	-2.496853	2.419545	-0.546543
C	3.736897	0.825974	1.123942
C	4.611726	0.193441	0.270423
C	-2.457665	2.973763	0.732494
C	-3.653193	1.762271	-0.957438
C	-3.550377	2.873573	1.579440
C	-4.750090	1.661491	-0.110471
C	-4.700717	2.215717	1.160101
H	-3.657573	-3.700874	1.907662
H	-3.234367	-0.639136	2.148435
H	-4.608674	-1.605989	2.836593
H	-3.847907	-1.405938	-0.167841
H	-5.220411	-2.379500	0.512871
H	-1.644135	-3.700846	0.454927
H	-1.237296	-3.108371	2.071968
H	-1.435912	0.365861	-0.137994
H	-1.570103	2.259669	-2.473458
H	-0.909509	3.532464	-1.472619
H	4.811629	-1.165183	-1.349480
H	5.674412	0.379298	0.350817
H	-1.563551	3.488036	1.066319
H	-3.698334	1.326094	-1.948604
H	-3.505603	3.310265	2.568972
H	-5.642295	1.148116	-0.445701
H	-5.554113	2.137647	1.821339

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	1.331974
F2	C21	1.338537
F3	C21	1.338231
F4	C21	1.335185
F5	C23	1.330645
O6	N8	1.363718
O6	C13	1.417552
O7	C18	1.212269
N8	C14	1.273408
N9	C18	1.367069
N9	C14	1.378697
N9	H37	1.011836
C10	C13	1.503537
C10	H30	1.084973
C10	C11	1.496188
C10	C12	1.496639
C11	H32	1.082887
C11	H31	1.083265
C11	C12	1.501336
C12	H33	1.083005
C12	H34	1.082921
C13	H35	1.095893
C13	H36	1.094281
C14	C15	1.484260
C15	C16	1.395075
C15	C17	1.380579
C16	C20	1.387815
C16	C21	1.499874
C17	C23	1.381861
C18	C19	1.516770
C19	H39	1.091356
C19	C22	1.502817
C19	H38	1.094413
C20	C24	1.385561
C20	H40	1.080470
C22	C25	1.394500
C22	C26	1.392108
C23	C24	1.376197
C24	H41	1.081808
C25	C27	1.386137
C25	H42	1.084138
C26	C28	1.389494
C26	H43	1.083835
C27	H44	1.082533
C27	C29	1.389929
C28	H45	1.082572
C28	C29	1.387068
C29	H46	1.082412

Solvation input


CPCM Dielectric	-0.02843604Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.66900482	Eh
Nuclear Repulsion	2948.57219375	Eh
Electronic Energy	-4480.24119857	Eh
One Electron Energy	-7967.13009708	Eh
Two Electron Energy	3486.88889851	Eh
Potential Energy	-3057.44590595	Eh
Kinetic Energy	1525.77690113	Eh
Virial Ratio	2.00386171
Dispersion correction	-0.025555164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.82978	44.53273	-1.29706
y	3.74918	-3.76548	-0.01630
z	9.78993	-9.37761	0.41233
μ [Debye]			3.45968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66900482	Eh
Final Single Point Energy	-1531.69455998
CPCM Dielectric	-0.02843604	Eh
Nuclear Repulsion	2948.57219375	Eh
Dispersion correction	-0.025555164	Eh

Report data

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