Fenpyroximate_E_CONF111_gas

Title:	Fenpyroximate_E_CONF111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346366
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Fenpyroximate_E_CONF111_gas
O	2.560717	-2.170071	-0.143868
O	0.912776	2.201847	1.059889
O	-5.900122	0.203503	-0.368959
O	-4.826532	-0.054281	-2.303910
N	3.857722	-0.583355	-1.216816
N	4.234958	0.697875	-1.128536
N	0.984249	1.168926	1.954475
C	2.729716	0.235530	0.486041
C	2.983876	-0.903970	-0.254908
C	3.557034	1.213387	-0.127226
C	3.767030	2.633838	0.262923
C	4.459198	-1.451640	-2.194217
C	1.845639	0.291146	1.639970
C	-1.470991	2.230225	0.664195
C	1.235663	-2.438668	0.114748
C	-0.279224	2.921253	1.270315
C	-1.446935	1.849465	-0.676049
C	-2.608713	1.970224	1.414207
C	-3.688083	0.990009	-0.497817
C	-2.541930	1.237757	-1.253211
C	-3.713791	1.359105	0.842457
C	0.976357	-3.625154	0.782600
C	0.203735	-1.604011	-0.285810
C	-0.335660	-3.976582	1.056013
C	-1.102773	-1.964425	0.006248
C	-1.379440	-3.146732	0.674674
C	-4.835000	0.331148	-1.165481
H	2.963486	3.272484	-0.100314
H	3.803170	2.747095	1.345350
H	4.704616	2.995128	-0.154152
H	5.383589	-1.891772	-1.819611
H	3.771889	-2.250004	-2.460810
H	4.682935	-0.862900	-3.079012
H	1.877135	-0.531379	2.347267
H	-0.123859	3.888735	0.786536
H	-0.437559	3.100287	2.337753
H	-0.562480	2.037167	-1.272559
H	-2.632682	2.242022	2.462175
H	-2.519163	0.949736	-2.295707
H	-4.588081	1.167836	1.448537
H	1.797774	-4.261657	1.084157
H	0.402781	-0.674653	-0.803143
H	-0.538659	-4.902052	1.578251
H	-1.905476	-1.303399	-0.290615
H	-2.401949	-3.418241	0.898339
H	-6.599654	-0.231194	-0.873261

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C9	1.339554
O1	C15	1.376515
O2	N7	1.368327
O2	C16	1.408080
O3	C27	1.336123
O3	H46	0.965726
O4	C27	1.201935
N5	C12	1.439099
N5	C9	1.338532
N5	N6	1.338526
N6	C10	1.314517
N7	C13	1.269411
C8	C13	1.454729
C8	C10	1.420125
C8	C9	1.382774
C10	C11	1.487950
C11	H30	1.087911
C11	H28	1.088803
C11	H29	1.088936
C12	H33	1.086064
C12	H31	1.090204
C12	H32	1.086669
C13	H34	1.085269
C14	C17	1.393489
C14	C18	1.387274
C14	C16	1.505061
C15	C23	1.386353
C15	C22	1.386007
C16	H36	1.093868
C16	H35	1.092795
C17	H37	1.083198
C17	C20	1.380694
C18	C21	1.386204
C18	H38	1.082906
C19	C21	1.390405
C19	C20	1.394871
C19	C27	1.481652
C20	H39	1.081791
C21	H40	1.080879
C22	H41	1.082034
C22	C24	1.385513
C23	H42	1.082109
C23	C25	1.386420
C24	H43	1.081867
C24	C26	1.386920
C25	H44	1.081395
C25	C26	1.386069
C26	H45	1.081327

Total SCF energy

	Value	Units
Total Energy	-1238.76254001	Eh
Nuclear Repulsion	2436.51015673	Eh
Electronic Energy	-3675.27269674	Eh
One Electron Energy	-6528.99051760	Eh
Two Electron Energy	2853.71782086	Eh
Potential Energy	-2472.46763361	Eh
Kinetic Energy	1233.70509360	Eh
Virial Ratio	2.00409940
Dispersion correction	-0.025153042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.65732	-6.97078	-0.31347
y	1.91731	-2.32765	-0.41034
z	1.00574	-0.53528	0.47046
μ [Debye]			1.77558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.76254001	Eh
Final Single Point Energy	-1238.78769305
Nuclear Repulsion	2436.51015673	Eh
Dispersion correction	-0.025153042	Eh

Report data

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