Fenpyroximate_E_CONF43_gas

Title:	Fenpyroximate_E_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346344
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_CONF43_gas
O	1.217215	-0.927065	0.200079
O	0.629046	1.725604	-0.345293
O	-4.728532	-0.837329	3.046735
O	-5.979901	-0.801778	1.203856
N	3.259563	-1.224439	1.180292
N	4.437315	-0.636410	1.412702
N	1.667586	2.422075	-0.882589
C	3.126734	0.721938	0.166239
C	2.439787	-0.451852	0.451232
C	4.382832	0.520657	0.798965
C	5.535423	1.461943	0.833169
C	2.967224	-2.522751	1.732493
C	2.794501	1.911489	-0.588861
C	-1.709849	1.475804	-0.167631
C	0.722813	-1.031913	-1.073711
C	-0.591207	2.158819	-0.896741
C	-2.888767	1.182144	-0.845011
C	-1.600293	1.127074	1.174292
C	-3.815617	0.179057	1.133366
C	-3.933691	0.544614	-0.204942
C	-2.641784	0.480822	1.818763
C	1.479308	-0.822638	-2.216188
C	-0.610293	-1.406349	-1.162640
C	0.879323	-0.981137	-3.458078
C	-1.190842	-1.564347	-2.408810
C	-0.452216	-1.349760	-3.564281
C	-4.953898	-0.525198	1.766658
H	5.264117	2.412422	1.294059
H	6.351936	1.028659	1.406796
H	5.909358	1.680536	-0.168761
H	2.514175	-3.168866	0.983679
H	3.907473	-2.956594	2.057022
H	2.294924	-2.449558	2.587089
H	3.629415	2.494881	-0.962598
H	-0.639229	1.915478	-1.964024
H	-0.682110	3.247870	-0.802709
H	-2.979353	1.432539	-1.894928
H	-0.691104	1.341979	1.718233
H	-4.843156	0.312489	-0.742292
H	-2.531198	0.210083	2.859487
H	2.520995	-0.538763	-2.154461
H	-1.187314	-1.558721	-0.260033
H	1.468664	-0.813579	-4.349807
H	-2.232526	-1.849882	-2.471691
H	-0.909507	-1.472712	-4.536556
H	-5.511605	-1.289763	3.385225

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	C15	1.370390
O1	C9	1.335510
O2	N7	1.361001
O2	C16	1.407405
O3	C27	1.336717
O3	H46	0.965648
O4	C27	1.202466
N5	N6	1.336747
N5	C12	1.440834
N5	C9	1.341809
N6	C10	1.310895
N7	C13	1.271578
C8	C9	1.389568
C8	C13	1.447614
C8	C10	1.420788
C10	C11	1.488508
C11	H29	1.087877
C11	H28	1.090613
C11	H30	1.091547
C12	H31	1.087860
C12	H33	1.089807
C12	H32	1.085176
C13	H34	1.084946
C14	C18	1.390817
C14	C17	1.391017
C14	C16	1.499824
C15	C22	1.386122
C15	C23	1.387545
C16	H36	1.096876
C16	H35	1.095725
C17	H37	1.083157
C17	C20	1.381303
C18	H38	1.081055
C18	C21	1.384806
C19	C27	1.480783
C19	C20	1.392351
C19	C21	1.392377
C20	H39	1.081551
C21	H40	1.081034
C22	H41	1.081437
C22	C24	1.388306
C23	H42	1.082067
C23	C25	1.383814
C24	H43	1.081933
C24	C26	1.385698
C25	H44	1.081938
C25	C26	1.388067
C26	H45	1.081458

Total SCF energy

	Value	Units
Total Energy	-1238.76348609	Eh
Nuclear Repulsion	2468.55067959	Eh
Electronic Energy	-3707.31416568	Eh
One Electron Energy	-6592.93783383	Eh
Two Electron Energy	2885.62366815	Eh
Potential Energy	-2472.47076970	Eh
Kinetic Energy	1233.70728361	Eh
Virial Ratio	2.00409838
Dispersion correction	-0.026371337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.83425	-10.30607	0.52818
y	-0.40696	0.00959	-0.39737
z	-3.94165	3.93740	-0.00426
μ [Debye]			1.68007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.76348609	Eh
Final Single Point Energy	-1238.78985743
Nuclear Repulsion	2468.55067959	Eh
Dispersion correction	-0.026371337	Eh

Report data

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