Fenpyroximate_E_CONF107_gas

Title:	Fenpyroximate_E_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346369
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_CONF107_gas
O	2.496194	-2.013893	-0.739783
O	0.968548	2.476803	0.108299
O	-4.831008	-0.947389	1.954074
O	-5.731718	-0.271357	0.030881
N	3.723379	-1.156368	1.021790
N	4.116700	0.004223	1.560964
N	1.105371	1.971046	-1.155691
C	2.734110	0.402726	-0.175761
C	2.921865	-0.959523	-0.032184
C	3.519203	0.951498	0.872825
C	3.768014	2.381484	1.199003
C	4.246883	-2.402893	1.514967
C	1.942296	1.019686	-1.228754
C	-1.428422	2.313370	0.352666
C	1.193999	-2.074741	-1.182751
C	-0.231698	3.211258	0.187955
C	-2.457815	2.304546	-0.578362
C	-1.512000	1.466289	1.455099
C	-3.646948	0.652304	0.704098
C	-3.560929	1.485345	-0.405961
C	-2.610160	0.646623	1.637225
C	0.975688	-2.837243	-2.319899
C	0.143516	-1.444980	-0.532803
C	-0.312131	-2.963009	-2.815875
C	-1.136612	-1.569836	-1.050667
C	-1.372379	-2.325583	-2.188322
C	-4.841656	-0.215243	0.836709
H	4.653849	2.466849	1.824515
H	3.923402	2.971765	0.297251
H	2.928317	2.824039	1.731700
H	4.468538	-2.280049	2.570882
H	3.512470	-3.195130	1.393217
H	5.160764	-2.686231	0.992321
H	2.027579	0.618052	-2.233388
H	-0.346917	3.853252	-0.689945
H	-0.122549	3.853502	1.064927
H	-2.394942	2.941784	-1.451368
H	-0.709767	1.452091	2.182871
H	-4.358407	1.483874	-1.136540
H	-2.656978	0.003569	2.504854
H	1.810402	-3.321402	-2.809561
H	0.307274	-0.845999	0.353338
H	-0.482480	-3.555693	-3.704786
H	-1.950761	-1.058806	-0.556043
H	-2.374898	-2.412855	-2.584145
H	-5.632648	-1.485865	1.967418

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	1.339249
O1	C15	1.376821
O2	N7	1.368277
O2	C16	1.409383
O3	C27	1.335910
O3	H46	0.965796
O4	C27	1.201964
N5	N6	1.338799
N5	C12	1.439133
N5	C9	1.338669
N6	C10	1.314484
N7	C13	1.269200
C8	C13	1.454786
C8	C10	1.420230
C8	C9	1.382602
C10	C11	1.487669
C11	H29	1.088914
C11	H28	1.087776
C11	H30	1.088445
C12	H31	1.085900
C12	H33	1.090237
C12	H32	1.087118
C13	H34	1.085298
C14	C16	1.505151
C14	C18	1.392799
C14	C17	1.387999
C15	C23	1.386559
C15	C22	1.386425
C16	H36	1.092461
C16	H35	1.093682
C17	H37	1.082666
C17	C20	1.384801
C18	C21	1.382381
C18	H38	1.083250
C19	C21	1.394879
C19	C20	1.390535
C19	C27	1.482414
C20	H39	1.081535
C21	H40	1.080967
C22	H41	1.082093
C22	C24	1.385744
C23	H42	1.082054
C23	C25	1.386542
C24	H43	1.081876
C24	C26	1.387177
C25	H44	1.081038
C25	C26	1.386001
C26	H45	1.081359

Total SCF energy

	Value	Units
Total Energy	-1238.76225436	Eh
Nuclear Repulsion	2447.40852215	Eh
Electronic Energy	-3686.17077650	Eh
One Electron Energy	-6550.72367168	Eh
Two Electron Energy	2864.55289517	Eh
Potential Energy	-2472.46830678	Eh
Kinetic Energy	1233.70605243	Eh
Virial Ratio	2.00409838
Dispersion correction	-0.025510770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.24809	-7.08484	0.16325
y	1.44490	-2.05081	-0.60591
z	1.72134	-1.40770	0.31364
μ [Debye]			1.78317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.76225436	Eh
Final Single Point Energy	-1238.78776513
Nuclear Repulsion	2447.40852215	Eh
Dispersion correction	-0.025510770	Eh

Report data

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