Fenpyroximate_E_CONF96_gas

Title:	Fenpyroximate_E_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346324
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_CONF96_gas
O	2.523468	-2.152262	0.105509
O	0.935330	2.184764	0.632331
O	-5.378481	-0.884568	0.242957
O	-5.579943	0.159278	-1.714615
N	4.070105	-0.768939	-0.957667
N	4.524876	0.489201	-0.938114
N	1.000974	1.368921	1.722334
C	2.865206	0.257272	0.568063
C	3.095518	-0.950130	-0.055639
C	3.800006	1.127385	-0.044873
C	4.035671	2.566640	0.244207
C	4.681522	-1.748486	-1.816184
C	1.904175	0.481236	1.639217
C	-1.483023	2.215948	0.367506
C	1.146941	-2.227230	0.085322
C	-0.231666	2.982775	0.705471
C	-2.079342	1.379147	1.306510
C	-2.056381	2.318308	-0.896454
C	-3.784840	0.765442	-0.276857
C	-3.213881	0.653736	0.988568
C	-3.201722	1.610269	-1.216765
C	0.572731	-3.261654	0.806138
C	0.363371	-1.337987	-0.634484
C	-0.807423	-3.396603	0.814516
C	-1.013756	-1.483296	-0.610043
C	-1.607229	-2.506558	0.113345
C	-4.995408	0.009232	-0.675471
H	4.061210	2.755115	1.317730
H	4.983341	2.885296	-0.185182
H	3.242237	3.187023	-0.171817
H	3.990759	-2.567969	-1.994240
H	4.926143	-1.275620	-2.763233
H	5.594840	-2.146516	-1.373656
H	1.921120	-0.184122	2.496112
H	-0.074073	3.784678	-0.017509
H	-0.314556	3.434394	1.698188
H	-1.641937	1.284268	2.290923
H	-1.606526	2.965815	-1.639547
H	-3.650005	0.001494	1.731728
H	-3.644879	1.703788	-2.199026
H	1.202263	-3.946472	1.359026
H	0.807628	-0.521713	-1.188579
H	-1.257158	-4.199866	1.383078
H	-1.623682	-0.778863	-1.158633
H	-2.684886	-2.598979	0.137707
H	-6.173826	-1.324426	-0.084110

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	1.341019
O1	C15	1.378715
O2	N7	1.363090
O2	C16	1.415645
O3	C27	1.337585
O3	H46	0.965930
O4	C27	1.201672
N5	C9	1.340263
N5	C12	1.438887
N5	N6	1.337952
N6	C10	1.315521
N7	C13	1.269120
C8	C13	1.456404
C8	C10	1.416559
C8	C9	1.378357
C10	C11	1.486795
C11	H29	1.088115
C11	H30	1.089719
C11	H28	1.090242
C12	H32	1.086436
C12	H33	1.090142
C12	H31	1.086467
C13	H34	1.085015
C14	C16	1.506034
C14	C17	1.391963
C14	C18	1.391694
C15	C23	1.386671
C15	C22	1.385397
C16	H35	1.091139
C16	H36	1.093763
C17	C20	1.383650
C17	H37	1.081385
C18	C21	1.384097
C18	H38	1.083431
C19	C20	1.392757
C19	C21	1.391828
C19	C27	1.481965
C20	H39	1.080699
C21	H40	1.081652
C22	H41	1.082114
C22	C24	1.386761
C23	H42	1.081984
C23	C25	1.384988
C24	C26	1.386907
C24	H43	1.082015
C25	C26	1.386566
C25	H44	1.081289
C26	H45	1.081887

Total SCF energy

	Value	Units
Total Energy	-1238.76194592	Eh
Nuclear Repulsion	2459.83277343	Eh
Electronic Energy	-3698.59471935	Eh
One Electron Energy	-6575.66066283	Eh
Two Electron Energy	2877.06594348	Eh
Potential Energy	-2472.46698221	Eh
Kinetic Energy	1233.70503629	Eh
Virial Ratio	2.00409896
Dispersion correction	-0.026480055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.57966	-7.56175	0.01791
y	2.29583	-2.89306	-0.59723
z	-0.46943	0.90664	0.43721
μ [Debye]			1.88189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.76194592	Eh
Final Single Point Energy	-1238.78842597
Nuclear Repulsion	2459.83277343	Eh
Dispersion correction	-0.026480055	Eh

Report data

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