mepronil_CONF6_gas

Title:	mepronil_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422286
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
mepronil_CONF6_gas
O	-2.991879	0.657996	-0.271275
O	2.980335	-1.716297	-1.255853
N	0.904042	-2.218930	-0.573053
C	-2.324155	1.805565	-0.785242
C	-2.322439	-0.483829	-0.039882
C	-0.411286	-1.948187	-0.158718
C	1.949129	-0.126007	0.161530
C	-1.016110	-0.728018	-0.449831
C	2.366632	1.082296	-0.408416
C	-3.413285	2.745247	-1.264820
C	-1.442061	2.448415	0.272747
C	1.993123	-1.392339	-0.632911
C	-3.034080	-1.483178	0.626350
C	-1.117846	-2.940189	0.507067
C	1.596089	-0.184519	1.506094
C	-2.432397	-2.699085	0.880447
C	2.404253	2.209164	0.407387
C	2.761563	1.198060	-1.852731
C	1.662621	0.943978	2.305707
C	2.067372	2.146975	1.750361
H	-1.713291	1.520784	-1.651364
H	-0.457218	0.011455	-1.003951
H	1.064970	-3.124151	-0.989449
H	-2.969685	3.644530	-1.691652
H	-4.030994	2.277589	-2.030901
H	-4.059749	3.047698	-0.440211
H	-0.668446	1.777167	0.644376
H	-2.042418	2.775170	1.122915
H	-0.939546	3.323233	-0.140591
H	-4.054709	-1.291908	0.929186
H	-0.643550	-3.884759	0.739835
H	1.274921	-1.124424	1.936678
H	-2.990544	-3.470535	1.394119
H	2.712224	3.155455	-0.020760
H	2.832658	2.244429	-2.146809
H	3.726438	0.727955	-2.036419
H	2.045491	0.715251	-2.518555
H	1.396609	0.883255	3.352306
H	2.117669	3.039794	2.359828

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	C5	1.343673
O1	C4	1.423704
O2	C12	1.211443
N3	C6	1.405369
N3	C12	1.368551
N3	H23	1.009311
C4	H21	1.097462
C4	C10	1.516312
C4	C11	1.520094
C5	C13	1.396065
C5	C8	1.390749
C6	C14	1.388007
C6	C8	1.392613
C7	C15	1.391371
C7	C12	1.495550
C7	C9	1.399694
C8	H22	1.079921
C9	C17	1.391683
C9	C18	1.501805
C10	H26	1.090583
C10	H24	1.089806
C10	H25	1.089563
C11	H29	1.090264
C11	H28	1.090863
C11	H27	1.089570
C13	C16	1.380224
C13	H30	1.081655
C14	C16	1.387656
C14	H31	1.082289
C15	H32	1.082577
C15	C19	1.384671
C16	H33	1.081907
C17	C20	1.385978
C17	H34	1.083339
C18	H36	1.088909
C18	H35	1.089231
C18	H37	1.090498
C19	C20	1.385437
C19	H38	1.081582
C20	H39	1.082176

Total SCF energy

	Value	Units
Total Energy	-864.53913984	Eh
Nuclear Repulsion	1555.82025049	Eh
Electronic Energy	-2420.35939033	Eh
One Electron Energy	-4262.94570045	Eh
Two Electron Energy	1842.58631012	Eh
Potential Energy	-1725.28397632	Eh
Kinetic Energy	860.74483648	Eh
Virial Ratio	2.00440816
Dispersion correction	-0.020514043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.70201	5.89628	-0.80573
y	15.24702	-14.53934	0.70768
z	-2.03291	2.36191	0.32900
μ [Debye]			2.85118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.53913984	Eh
Final Single Point Energy	-864.55965388
Nuclear Repulsion	1555.82025049	Eh
Dispersion correction	-0.020514043	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License