mepronil_CONF4_gas

Title:	mepronil_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422287
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_CONF4_gas
O	-2.788419	0.743051	-0.065470
O	3.043298	-1.964854	1.177787
N	1.006864	-2.259241	0.286785
C	-2.131766	1.809613	0.614639
C	-2.145162	-0.407240	-0.321848
C	-0.269302	-1.918134	-0.181431
C	1.999544	-0.009621	0.357702
C	-0.895021	-0.731886	0.194840
C	1.868540	0.504718	-0.935346
C	-2.789807	3.090498	0.139149
C	-2.241110	1.644234	2.121981
C	2.073472	-1.477177	0.641755
C	-2.805326	-1.309533	-1.157477
C	-0.925059	-2.814130	-1.017977
C	2.122056	0.844278	1.449089
C	-2.195680	-2.505393	-1.481164
C	1.817043	1.888248	-1.082512
C	1.789340	-0.375785	-2.148195
C	2.045682	2.216789	1.283677
C	1.886627	2.739123	0.009164
H	-1.074714	1.837032	0.322271
H	-0.401952	-0.074599	0.891715
H	1.182915	-3.245571	0.412059
H	-2.317935	3.950916	0.613695
H	-2.692360	3.206274	-0.939850
H	-3.850773	3.106801	0.391731
H	-1.801656	0.710253	2.471776
H	-3.284991	1.662022	2.437569
H	-1.721563	2.460121	2.625474
H	-3.784362	-1.059178	-1.542899
H	-0.444366	-3.737439	-1.315363
H	2.262622	0.425004	2.437166
H	-2.708665	-3.204852	-2.127946
H	1.723880	2.306301	-2.077540
H	2.457353	-1.233662	-2.079155
H	0.777862	-0.757500	-2.300396
H	2.064609	0.180278	-3.043400
H	2.124730	2.872036	2.140804
H	1.835272	3.809914	-0.139027

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	C4	1.425235
O1	C5	1.342639
O2	C12	1.210670
N3	C12	1.369409
N3	H23	1.009720
N3	C6	1.401492
C4	C11	1.520324
C4	H21	1.097082
C4	C10	1.516501
C5	C13	1.395788
C5	C8	1.391120
C6	C14	1.390193
C6	C8	1.392942
C7	C12	1.496620
C7	C15	1.391143
C7	C9	1.397741
C8	H22	1.077394
C9	C17	1.392288
C9	C18	1.500853
C10	H24	1.090035
C10	H25	1.089559
C10	H26	1.090739
C11	H28	1.090688
C11	H29	1.090461
C11	H27	1.089861
C13	C16	1.380769
C13	H30	1.081545
C14	C16	1.387205
C14	H31	1.082591
C15	C19	1.384551
C15	H32	1.082518
C16	H33	1.082000
C17	C20	1.385852
C17	H34	1.083295
C18	H37	1.089207
C18	H35	1.089477
C18	H36	1.091769
C19	C20	1.386548
C19	H38	1.081787
C20	H39	1.082216

Total SCF energy

	Value	Units
Total Energy	-864.53825849	Eh
Nuclear Repulsion	1571.41187035	Eh
Electronic Energy	-2435.95012884	Eh
One Electron Energy	-4293.91427053	Eh
Two Electron Energy	1857.96414169	Eh
Potential Energy	-1725.28455595	Eh
Kinetic Energy	860.74629746	Eh
Virial Ratio	2.00440543
Dispersion correction	-0.021174387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.97431	8.12066	-0.85365
y	12.33849	-11.57772	0.76077
z	-0.93825	0.50062	-0.43762
μ [Debye]			3.11202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.53825849	Eh
Final Single Point Energy	-864.55943288
Nuclear Repulsion	1571.41187035	Eh
Dispersion correction	-0.021174387	Eh

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