Fenpyroximate_E_CONF126_gas

Title:	Fenpyroximate_E_CONF126_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346360
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_CONF126_gas
O	1.929086	-1.911857	0.703057
O	1.177242	2.717100	0.841589
O	-4.884465	-0.803698	0.510817
O	-4.493205	-0.571666	-1.669268
N	3.384043	-0.947087	-0.867864
N	3.962364	0.223357	-1.148889
N	1.243003	1.964190	1.982480
C	2.659240	0.440864	0.674898
C	2.605218	-0.857656	0.219986
C	3.540402	1.074763	-0.237792
C	4.035116	2.477095	-0.226496
C	3.560155	-2.082301	-1.734568
C	1.954957	0.921417	1.852700
C	-1.196458	2.542211	0.499208
C	0.710546	-2.223364	0.141952
C	-0.037672	3.441988	0.831599
C	-1.589335	2.353611	-0.822405
C	-1.841071	1.822609	1.499552
C	-3.223303	0.728430	-0.135711
C	-2.593413	1.457847	-1.140191
C	-2.846662	0.923224	1.189515
C	0.159837	-3.437618	0.526178
C	0.053895	-1.394276	-0.754776
C	-1.061850	-3.825178	0.001556
C	-1.163564	-1.805819	-1.280353
C	-1.727115	-3.015517	-0.908991
C	-4.248870	-0.264358	-0.531065
H	4.906157	2.569481	-0.872001
H	3.271702	3.170790	-0.575646
H	4.315105	2.789541	0.779259
H	4.520596	-1.981666	-2.231048
H	3.551800	-3.002795	-1.155611
H	2.771896	-2.132236	-2.486397
H	1.993702	0.318056	2.753828
H	0.088651	4.209819	0.066604
H	-0.189092	3.938678	1.794539
H	-1.099626	2.909624	-1.612936
H	-1.539786	1.954518	2.530471
H	-2.891455	1.315189	-2.170378
H	-3.323236	0.364839	1.982726
H	0.687059	-4.066493	1.231640
H	0.462135	-0.430828	-1.032957
H	-1.491687	-4.771230	0.303386
H	-1.675761	-1.168190	-1.987104
H	-2.677210	-3.319574	-1.326515
H	-5.517510	-1.450496	0.174171

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	1.377213
O1	C9	1.342331
O2	N7	1.368514
O2	C16	1.414772
O3	C27	1.334311
O3	H46	0.965621
O4	C27	1.204012
N5	N6	1.335429
N5	C9	1.340889
N5	C12	1.439063
N6	C10	1.316450
N7	C13	1.269290
C8	C10	1.418195
C8	C13	1.454016
C8	C9	1.376960
C10	C11	1.487079
C11	H30	1.089752
C11	H28	1.088083
C11	H29	1.088999
C12	H32	1.087460
C12	H31	1.085848
C12	H33	1.090455
C13	H34	1.085162
C14	C16	1.504283
C14	C18	1.390698
C14	C17	1.391612
C15	C22	1.387560
C15	C23	1.386614
C16	H35	1.091210
C16	H36	1.094021
C17	C20	1.382589
C17	H37	1.083469
C18	H38	1.082112
C18	C21	1.384279
C19	C20	1.392045
C19	C21	1.391412
C19	C27	1.481121
C20	H39	1.081881
C21	H40	1.080787
C22	H41	1.082185
C22	C24	1.384901
C23	C25	1.388454
C23	H42	1.082717
C24	H43	1.082070
C24	C26	1.388245
C25	C26	1.385232
C25	H44	1.080932
C26	H45	1.081415

Total SCF energy

	Value	Units
Total Energy	-1238.76229694	Eh
Nuclear Repulsion	2494.09043038	Eh
Electronic Energy	-3732.85272732	Eh
One Electron Energy	-6644.23958842	Eh
Two Electron Energy	2911.38686110	Eh
Potential Energy	-2472.46622929	Eh
Kinetic Energy	1233.70393236	Eh
Virial Ratio	2.00410014
Dispersion correction	-0.026919062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.77784	-6.04971	-0.27187
y	1.10059	-1.70187	-0.60128
z	-3.48402	3.75825	0.27423
μ [Debye]			1.81636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.76229694	Eh
Final Single Point Energy	-1238.789216
Nuclear Repulsion	2494.09043038	Eh
Dispersion correction	-0.026919062	Eh

Report data

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