Fenpyroximate_E_CONF35_gas

Title:	Fenpyroximate_E_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346349
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_CONF35_gas
O	1.113966	-0.242623	-0.910583
O	0.932932	1.352345	1.443390
O	-4.888272	0.554193	-2.242777
O	-5.625989	-0.849565	-0.678991
N	3.376517	-0.790790	-1.166170
N	4.593232	-0.261274	-1.002688
N	1.443761	2.545139	1.031629
C	3.023392	1.184891	-0.271515
C	2.410598	0.037020	-0.731358
C	4.400809	0.930492	-0.484255
C	5.543125	1.828833	-0.166301
C	3.220554	-2.106801	-1.730570
C	2.442153	2.405501	0.256062
C	-1.461618	1.134510	1.321648
C	0.506295	-1.211574	-0.152939
C	-0.270933	1.507601	2.160861
C	-2.385468	0.208398	1.785709
C	-1.646829	1.698061	0.061500
C	-3.653759	0.405328	-0.246629
C	-3.476186	-0.151370	1.014410
C	-2.730476	1.338361	-0.717179
C	-0.700969	-1.689583	-0.638350
C	1.038762	-1.694716	1.032938
C	-1.386466	-2.656266	0.076547
C	0.342079	-2.669875	1.733286
C	-0.868309	-3.155402	1.263319
C	-4.818165	-0.037057	-1.046180
H	6.481772	1.359479	-0.453214
H	5.465532	2.779203	-0.697547
H	5.588006	2.056569	0.899374
H	3.069122	-2.859005	-0.956048
H	2.371546	-2.130638	-2.410624
H	4.125791	-2.339080	-2.282969
H	2.903467	3.347967	-0.019781
H	-0.352718	2.537335	2.520456
H	-0.212338	0.851234	3.032498
H	-2.240730	-0.257160	2.752777
H	-0.938005	2.422660	-0.317361
H	-4.185223	-0.881006	1.381077
H	-2.853074	1.786053	-1.693438
H	-1.105393	-1.288228	-1.557863
H	1.970525	-1.306482	1.423238
H	-2.335947	-3.016584	-0.296671
H	0.755457	-3.047602	2.659408
H	-1.404770	-3.913412	1.817628
H	-5.670880	0.215797	-2.696109

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	1.338498
O1	C15	1.371916
O2	N7	1.361342
O2	C16	1.410021
O3	H46	0.965659
O3	C27	1.336539
O4	C27	1.203153
N5	C9	1.344370
N5	N6	1.336978
N5	C12	1.440402
N6	C10	1.313813
N7	C13	1.271924
C8	C9	1.380065
C8	C10	1.416776
C8	C13	1.451229
C10	C11	1.487615
C11	H29	1.091534
C11	H28	1.087966
C11	H30	1.090661
C12	H31	1.090242
C12	H32	1.088052
C12	H33	1.085611
C13	H34	1.084962
C14	C17	1.387997
C14	C18	1.392791
C14	C16	1.503731
C15	C23	1.386813
C15	C22	1.386219
C16	H35	1.093778
C16	H36	1.092704
C17	H37	1.083011
C17	C20	1.383474
C18	H38	1.082133
C18	C21	1.382033
C19	C21	1.394424
C19	C27	1.480144
C19	C20	1.389843
C20	H39	1.081456
C21	H40	1.080990
C22	C24	1.384001
C22	H41	1.081734
C23	C25	1.388088
C23	H42	1.082239
C24	C26	1.387822
C24	H43	1.081959
C25	H44	1.082248
C25	C26	1.386234
C26	H45	1.081493

Total SCF energy

	Value	Units
Total Energy	-1238.76236695	Eh
Nuclear Repulsion	2511.67770452	Eh
Electronic Energy	-3750.44007147	Eh
One Electron Energy	-6679.44635178	Eh
Two Electron Energy	2929.00628031	Eh
Potential Energy	-2472.48440597	Eh
Kinetic Energy	1233.72203902	Eh
Virial Ratio	2.00408546
Dispersion correction	-0.028573305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.54188	-10.22765	0.31423
y	-3.33091	3.07703	-0.25388
z	2.71053	-2.88651	-0.17598
μ [Debye]			1.12003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.76236695	Eh
Final Single Point Energy	-1238.79094025
Nuclear Repulsion	2511.67770452	Eh
Dispersion correction	-0.028573305	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License