Fenpyroximate_E_CONF88_gas

Title:	Fenpyroximate_E_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346327
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_CONF88_gas
O	2.590521	-1.217312	-1.057913
O	0.500846	0.514147	-1.455441
O	-5.165550	1.093117	2.547132
O	-6.220842	2.213155	0.936681
N	4.091773	-0.677660	0.618895
N	4.506057	0.336910	1.381449
N	0.786484	1.815516	-1.169657
C	2.790476	1.008396	0.066279
C	3.069386	-0.327022	-0.178025
C	3.744718	1.356713	1.060514
C	3.928989	2.680479	1.716501
C	4.719272	-1.971802	0.709802
C	1.843598	1.959488	-0.480312
C	-1.906790	0.738663	-1.196818
C	1.556389	-2.035357	-0.693555
C	-0.746584	0.426831	-2.102064
C	-2.978165	1.494222	-1.655765
C	-1.937159	0.248998	0.105030
C	-4.089049	1.267694	0.464807
C	-4.064147	1.753413	-0.837987
C	-3.014404	0.511947	0.930562
C	1.013835	-2.814459	-1.705599
C	1.069449	-2.119300	0.602204
C	-0.032239	-3.674125	-1.416185
C	0.023728	-2.990781	0.876059
C	-0.535870	-3.766571	-0.125774
C	-5.265341	1.583899	1.306967
H	3.026438	3.001884	2.237732
H	4.737089	2.624392	2.442669
H	4.182207	3.457293	0.993096
H	5.631146	-1.851318	1.285773
H	4.073831	-2.694090	1.210396
H	4.968123	-2.350122	-0.279573
H	2.047704	3.001317	-0.257658
H	-0.809015	-0.609608	-2.443041
H	-0.767488	1.073185	-2.985573
H	-2.961091	1.894880	-2.662128
H	-1.112083	-0.345903	0.474268
H	-4.892828	2.344579	-1.203263
H	-3.015083	0.123539	1.939375
H	1.408589	-2.734473	-2.710014
H	1.477995	-1.503964	1.393820
H	-0.457744	-4.275786	-2.208538
H	-0.357628	-3.053101	1.886846
H	-1.355227	-4.436485	0.094808
H	-5.965539	1.339984	3.028206

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	1.340198
O1	C15	1.367985
O2	N7	1.362653
O2	C16	1.407774
O3	C27	1.337473
O3	H46	0.965587
O4	C27	1.202521
N5	C9	1.342871
N5	C12	1.441119
N5	N6	1.335093
N6	C10	1.312492
N7	C13	1.270203
C8	C9	1.385935
C8	C10	1.421410
C8	C13	1.449109
C10	C11	1.488836
C11	H28	1.090679
C11	H29	1.087884
C11	H30	1.091272
C12	H31	1.085253
C12	H32	1.090362
C12	H33	1.088079
C13	H34	1.084731
C14	C17	1.389009
C14	C16	1.504256
C14	C18	1.391223
C15	C23	1.386776
C15	C22	1.387659
C16	H35	1.092872
C16	H36	1.094897
C17	C20	1.383943
C17	H37	1.083321
C18	C21	1.382426
C18	H38	1.082125
C19	C21	1.393895
C19	C20	1.390617
C19	C27	1.480838
C20	H39	1.081488
C21	H40	1.081002
C22	H41	1.082164
C22	C24	1.384578
C23	H42	1.082684
C23	C25	1.388527
C24	C26	1.388291
C24	H43	1.082069
C25	H44	1.082131
C25	C26	1.385160
C26	H45	1.081105

Total SCF energy

	Value	Units
Total Energy	-1238.76347533	Eh
Nuclear Repulsion	2418.50133408	Eh
Electronic Energy	-3657.26480941	Eh
One Electron Energy	-6492.91231709	Eh
Two Electron Energy	2835.64750768	Eh
Potential Energy	-2472.46521910	Eh
Kinetic Energy	1233.70174376	Eh
Virial Ratio	2.00410288
Dispersion correction	-0.024685343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.23056	-8.38874	0.84182
y	-4.69698	3.43761	-1.25937
z	2.17913	-1.97063	0.20850
μ [Debye]			3.88667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.76347533	Eh
Final Single Point Energy	-1238.78816068
Nuclear Repulsion	2418.50133408	Eh
Dispersion correction	-0.024685343	Eh

Report data

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