Fenpyroximate_E_CONF20_gas

Title:	Fenpyroximate_E_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346352
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_CONF20_gas
O	1.182083	-0.314235	-0.932308
O	0.892686	1.416960	1.296912
O	-5.689147	-0.774069	-0.615303
O	-5.026923	0.483841	-2.330333
N	3.442083	-0.909967	-1.044181
N	4.659985	-0.395599	-0.847057
N	1.478830	2.574764	0.886230
C	3.086257	1.114931	-0.268843
C	2.472928	-0.043637	-0.701482
C	4.467184	0.824262	-0.399088
C	5.611407	1.715720	-0.069046
C	3.285240	-2.248981	-1.551007
C	2.514874	2.371794	0.177101
C	-1.501767	1.239229	1.176065
C	0.511322	-1.206317	-0.135184
C	-0.310066	1.646355	1.997093
C	-1.669482	1.727268	-0.118460
C	-2.447029	0.364685	1.691658
C	-3.710077	0.469325	-0.349936
C	-2.761630	1.347919	-0.872609
C	-3.548005	-0.016840	0.942350
C	-0.697505	-1.669531	-0.631886
C	0.983658	-1.629633	1.098096
C	-1.444086	-2.559640	0.119941
C	0.225036	-2.528077	1.835529
C	-0.986912	-2.998212	1.354713
C	-4.852263	0.083970	-1.209687
H	5.579844	2.640343	-0.648270
H	5.610080	1.994439	0.985430
H	6.552734	1.215465	-0.286516
H	4.216381	-2.531157	-2.032483
H	3.065516	-2.956261	-0.750892
H	2.479633	-2.286911	-2.281422
H	3.026484	3.287039	-0.101616
H	-0.372802	2.701795	2.276626
H	-0.273196	1.057432	2.917230
H	-0.942064	2.409616	-0.538927
H	-2.315201	-0.042520	2.686455
H	-2.888092	1.730167	-1.876480
H	-4.265931	-0.704631	1.366407
H	-1.055050	-1.315356	-1.589456
H	1.915803	-1.250791	1.496529
H	-2.393453	-2.908537	-0.263958
H	0.591296	-2.857608	2.799150
H	-1.571668	-3.696582	1.937814
H	-6.403876	-0.967936	-1.234985

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	1.338949
O1	C15	1.371546
O2	N7	1.361152
O2	C16	1.410492
O3	C27	1.337871
O3	H46	0.965623
O4	C27	1.202602
N5	C9	1.344333
N5	N6	1.336682
N5	C12	1.440288
N6	C10	1.313739
N7	C13	1.271789
C8	C9	1.380445
C8	C10	1.417184
C8	C13	1.450879
C10	C11	1.487572
C11	H29	1.090690
C11	H28	1.091524
C11	H30	1.087954
C12	H31	1.085572
C12	H33	1.088093
C12	H32	1.090279
C13	H34	1.084943
C14	C17	1.393594
C14	C18	1.387149
C14	C16	1.503326
C15	C23	1.386823
C15	C22	1.386558
C16	H35	1.093631
C16	H36	1.093088
C17	H37	1.082372
C17	C20	1.380374
C18	H38	1.082966
C18	C21	1.385342
C19	C27	1.480628
C19	C20	1.394513
C19	C21	1.390190
C20	H39	1.081602
C21	H40	1.080879
C22	C24	1.383807
C22	H41	1.081766
C23	C25	1.387990
C23	H42	1.082204
C24	C26	1.387810
C24	H43	1.081853
C25	H44	1.082267
C25	C26	1.386012
C26	H45	1.081511

Total SCF energy

	Value	Units
Total Energy	-1238.76231790	Eh
Nuclear Repulsion	2505.59706073	Eh
Electronic Energy	-3744.35937862	Eh
One Electron Energy	-6667.27857422	Eh
Two Electron Energy	2922.91919560	Eh
Potential Energy	-2472.47802543	Eh
Kinetic Energy	1233.71570753	Eh
Virial Ratio	2.00409058
Dispersion correction	-0.028406921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.95963	-9.99685	-0.03723
y	-4.29819	3.39156	-0.90662
z	4.58515	-3.86729	0.71786
μ [Debye]			2.94088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.7623179	Eh
Final Single Point Energy	-1238.79072482
Nuclear Repulsion	2505.59706073	Eh
Dispersion correction	-0.028406921	Eh

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