mepronil_CONF30_gas

Title:	mepronil_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422288
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_CONF30_gas
O	-3.787617	1.017475	-0.550249
O	1.972315	-1.989700	0.197089
N	0.733219	-0.095045	-0.087317
C	-5.184584	0.763758	-0.608451
C	-2.904863	0.001113	-0.522611
C	-0.563022	-0.579609	-0.286390
C	3.090468	0.110042	0.242441
C	-1.579567	0.369066	-0.315935
C	4.014841	-0.070911	1.279344
C	-5.713843	0.300876	0.740407
C	-5.831952	2.060203	-1.055398
C	1.894586	-0.784576	0.121097
C	-3.219099	-1.343780	-0.698782
C	-0.871665	-1.929620	-0.462534
C	3.300277	1.093601	-0.720551
C	-2.194372	-2.278267	-0.666197
C	5.119145	0.774108	1.318961
C	3.845871	-1.122267	2.337513
C	4.417712	1.911097	-0.672937
C	5.327422	1.751805	0.358063
H	-5.391406	-0.000716	-1.367717
H	-1.356278	1.421324	-0.178543
H	0.804781	0.906570	-0.012898
H	-6.785061	0.106345	0.678190
H	-5.230722	-0.613872	1.083483
H	-5.554786	1.069478	1.497863
H	-5.448777	2.378787	-2.024331
H	-5.649265	2.858453	-0.334983
H	-6.910112	1.929362	-1.145927
H	-4.233286	-1.678715	-0.861812
H	-0.106552	-2.686149	-0.437788
H	2.598802	1.203431	-1.539200
H	-2.439548	-3.323277	-0.804143
H	5.835431	0.660498	2.123529
H	3.994107	-2.120460	1.930536
H	4.565500	-0.972568	3.140494
H	2.849855	-1.106284	2.778554
H	4.575078	2.661461	-1.435903
H	6.202518	2.385573	0.416354

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	1.421013
O1	C5	1.346481
O2	C12	1.210017
N3	C6	1.398096
N3	C12	1.366625
N3	H23	1.006922
C4	C10	1.521116
C4	C11	1.516449
C4	H21	1.097124
C5	C13	1.392307
C5	C8	1.390868
C6	C14	1.396000
C6	C8	1.390763
C7	C15	1.392394
C7	C9	1.400849
C7	C12	1.498399
C8	H22	1.084427
C9	C18	1.501207
C9	C17	1.391084
C10	H26	1.090774
C10	H24	1.090514
C10	H25	1.089895
C11	H27	1.089564
C11	H29	1.089837
C11	H28	1.090677
C13	C16	1.387225
C13	H30	1.080433
C14	C16	1.382963
C14	H31	1.076265
C15	C19	1.385362
C15	H32	1.083659
C16	H33	1.082214
C17	H34	1.083191
C17	C20	1.386577
C18	H35	1.088115
C18	H37	1.089413
C18	H36	1.088602
C19	H38	1.081632
C19	C20	1.384163
C20	H39	1.082059

Total SCF energy

	Value	Units
Total Energy	-864.54393209	Eh
Nuclear Repulsion	1433.90798053	Eh
Electronic Energy	-2298.45191262	Eh
One Electron Energy	-4019.36483828	Eh
Two Electron Energy	1720.91292566	Eh
Potential Energy	-1725.28262881	Eh
Kinetic Energy	860.73869672	Eh
Virial Ratio	2.00442089
Dispersion correction	-0.015594376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.53037	15.93090	-0.59947
y	4.71286	-3.64694	1.06593
z	3.19570	-3.11298	0.08272
μ [Debye]			3.11555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.54393209	Eh
Final Single Point Energy	-864.55952647
Nuclear Repulsion	1433.90798053	Eh
Dispersion correction	-0.015594376	Eh

Report data

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