Fenpyroximate_E_CONF129_gas

Title:	Fenpyroximate_E_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346357
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_CONF129_gas
O	2.003072	-1.924343	0.714162
O	1.173515	2.712826	0.797123
O	-5.011906	-0.622925	0.490028
O	-4.493983	-0.566326	-1.676148
N	3.453794	-0.939656	-0.845121
N	4.016059	0.238835	-1.125424
N	1.216721	1.963207	1.940718
C	2.675442	0.447003	0.672327
C	2.655583	-0.856624	0.228766
C	3.561475	1.089662	-0.229694
C	4.033495	2.500084	-0.216964
C	3.673774	-2.081530	-1.692825
C	1.937947	0.924583	1.830509
C	-1.201109	2.579917	0.448556
C	0.777357	-2.251591	0.178183
C	-0.027177	3.460826	0.776595
C	-1.551319	2.334553	-0.875840
C	-1.900741	1.930057	1.459097
C	-3.258178	0.795178	-0.168650
C	-2.569751	1.452331	-1.184978
C	-2.923630	1.047045	1.158110
C	0.266741	-3.487233	0.549453
C	0.075074	-1.417416	-0.678489
C	-0.960308	-3.892203	0.051075
C	-1.148101	-1.845492	-1.177386
C	-1.671623	-3.077108	-0.819160
C	-4.299825	-0.186143	-0.550441
H	4.248329	2.834583	0.797711
H	4.939931	2.595270	-0.811697
H	3.282002	3.175397	-0.624002
H	2.895983	-2.167506	-2.452169
H	4.635639	-1.957658	-2.181082
H	3.688509	-2.993325	-1.100429
H	1.957827	0.322970	2.733165
H	0.116373	4.219304	0.005257
H	-0.172652	3.969007	1.734381
H	-1.017427	2.835378	-1.674780
H	-1.630114	2.104104	2.492348
H	-2.834933	1.265285	-2.217142
H	-3.445435	0.544548	1.960413
H	0.829526	-4.119624	1.223986
H	0.453832	-0.438837	-0.946176
H	-1.358049	-4.855625	0.342023
H	-1.696917	-1.203864	-1.852627
H	-2.626480	-3.394133	-1.215840
H	-5.649713	-1.272027	0.166993

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	1.342164
O1	C15	1.377223
O2	N7	1.368066
O2	C16	1.414774
O3	C27	1.334321
O3	H46	0.965651
O4	C27	1.203932
N5	N6	1.335497
N5	C9	1.340622
N5	C12	1.439052
N6	C10	1.316391
N7	C13	1.269273
C8	C10	1.418347
C8	C13	1.453742
C8	C9	1.377165
C10	C11	1.487365
C11	H29	1.088299
C11	H30	1.089252
C11	H28	1.089775
C12	H32	1.085782
C12	H33	1.087437
C12	H31	1.090392
C13	H34	1.084952
C14	C16	1.503904
C14	C18	1.390322
C14	C17	1.391717
C15	C22	1.387581
C15	C23	1.386700
C16	H35	1.091264
C16	H36	1.093968
C17	C20	1.382420
C17	H37	1.083592
C18	H38	1.082192
C18	C21	1.384415
C19	C20	1.392374
C19	C21	1.391277
C19	C27	1.481143
C20	H39	1.081975
C21	H40	1.080960
C22	H41	1.082423
C22	C24	1.384930
C23	C25	1.388634
C23	H42	1.082927
C24	H43	1.082142
C24	C26	1.388401
C25	H44	1.081127
C25	C26	1.385380
C26	H45	1.081486

Total SCF energy

	Value	Units
Total Energy	-1238.76273154	Eh
Nuclear Repulsion	2483.67524971	Eh
Electronic Energy	-3722.43798125	Eh
One Electron Energy	-6623.42248984	Eh
Two Electron Energy	2900.98450859	Eh
Potential Energy	-2472.46288386	Eh
Kinetic Energy	1233.70015232	Eh
Virial Ratio	2.00410357
Dispersion correction	-0.026512046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.92623	-6.21631	-0.29008
y	1.06368	-1.61707	-0.55340
z	-3.30463	3.59130	0.28667
μ [Debye]			1.74733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.76273154	Eh
Final Single Point Energy	-1238.78924358
Nuclear Repulsion	2483.67524971	Eh
Dispersion correction	-0.026512046	Eh

Report data

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