Mepronil_0e

Title:	Mepronil_0e
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285262
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H20NO2
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

40
Mepronil_0e
C	-5.372655	-1.768890	1.294245
C	-4.145157	-1.471021	0.461163
C	-4.149758	-2.195289	-0.872718
O	-4.150391	-0.044929	0.251805
C	-3.044278	0.608420	-0.099423
C	-3.198072	1.981739	-0.339462
C	-2.123001	2.761758	-0.695102
C	-0.851969	2.205180	-0.829561
C	-0.711277	0.853206	-0.579672
N	0.590177	0.248793	-0.688144
C	1.608102	0.552013	0.081720
O	1.463688	1.413834	1.040609
C	2.918626	-0.053947	-0.121759
C	3.313919	-0.294331	-1.443377
C	4.540623	-0.860487	-1.715209
C	5.372788	-1.200857	-0.658880
C	4.979949	-0.968247	0.648550
C	3.757038	-0.384252	0.958583
C	3.391861	-0.171693	2.401529
C	-1.777386	0.038754	-0.215735
H	-5.427323	-2.835904	1.508095
H	-6.275230	-1.478301	0.756708
H	-5.341314	-1.227499	2.238379
H	-3.252106	-1.728226	1.040247
H	-5.054895	-1.947728	-1.427282
H	-4.130331	-3.272973	-0.711560
H	-3.291343	-1.930340	-1.490550
H	-4.187847	2.406151	-0.239649
H	-2.266641	3.816528	-0.886968
H	-0.010391	2.803211	-1.154792
H	0.726457	-0.497524	-1.352921
H	2.678579	0.011969	-2.265933
H	4.849638	-1.025263	-2.737973
H	6.338116	-1.649365	-0.854414
H	5.640027	-1.249469	1.458985
H	4.064811	-0.737842	3.041084
H	2.373922	-0.490760	2.623019
H	3.472805	0.879878	2.675808
H	-1.607019	-1.011449	-0.029302
H	0.552564	1.749835	1.085583

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.513110
C1	H22	1.089968
C1	H21	1.089605
C1	H23	1.088795
C2	C3	1.517835
C2	O4	1.441387
C2	H24	1.095004
C3	H27	1.090317
C3	H25	1.090000
C3	H26	1.089840
O4	C5	1.331808
C5	C6	1.402596
C5	C20	1.393938
C6	C7	1.375023
C6	H28	1.081546
C7	C8	1.394052
C7	H29	1.081658
C8	C9	1.382054
C8	H30	1.082437
C9	N10	1.439050
C9	C20	1.390097
N10	C11	1.311794
N10	H31	1.008707
C11	C13	1.458103
C11	O12	1.297328
O12	H40	0.972145
C13	C18	1.406832
C13	C14	1.400255
C14	C15	1.378125
C14	H32	1.083547
C15	C16	1.387149
C15	H33	1.081059
C16	C17	1.384848
C16	H34	1.082244
C17	C18	1.390209
C17	H35	1.082402
C18	C19	1.503539
C19	H38	1.089763
C19	H37	1.089523
C19	H36	1.087390
C20	H39	1.080143

Total SCF energy

	Value	Units
Total Energy	-864.91231888	Eh
Nuclear Repulsion	1461.78385048	Eh
Electronic Energy	-2326.69616935	Eh
One Electron Energy	-4055.71850099	Eh
Two Electron Energy	1729.02233164	Eh
Potential Energy	-1725.28783180	Eh
Kinetic Energy	860.37551292	Eh
Virial Ratio	2.00527305
Dispersion correction	-0.016673001	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-10.19742	11.49952	1.30210
y	-9.60937	9.35696	-0.25241
z	3.53287	-3.75120	-0.21833
μ [Debye]			3.41667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.91231888	Eh
Nuclear Repulsion	1461.78385048	Eh
Zero point vibrational energy	0.34124927	Eh
Dispersion correction	-0.016673001	Eh

Report data

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