Mepronil_0c

Title:	Mepronil_0c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285264
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_0c
C	5.392504	-0.584192	1.380902
C	4.258875	0.158126	0.707013
C	4.738999	1.342893	-0.112128
O	3.609418	-0.805419	-0.142019
C	2.363964	-0.611773	-0.581980
C	1.865522	-1.587760	-1.454317
C	0.589635	-1.491677	-1.961705
C	-0.240220	-0.428118	-1.619142
C	0.254752	0.511342	-0.740986
N	-0.545746	1.637341	-0.347965
C	-1.800746	1.656970	-0.007825
O	-2.302042	2.861659	0.117158
C	-2.668723	0.493385	0.196374
C	-3.869011	0.493948	-0.525164
C	-4.753460	-0.556218	-0.398817
C	-4.448951	-1.593947	0.471296
C	-3.275253	-1.574673	1.204468
C	-2.350968	-0.541673	1.086638
C	-1.101014	-0.572885	1.918059
C	1.542522	0.453442	-0.221298
H	5.925475	0.083115	2.057627
H	6.097065	-0.955179	0.636521
H	5.015554	-1.430114	1.953564
H	3.542543	0.479587	1.470740
H	5.472294	1.013598	-0.848315
H	5.212317	2.078793	0.537757
H	3.924378	1.834973	-0.644019
H	2.514852	-2.409679	-1.723389
H	0.230034	-2.246397	-2.648102
H	-1.231678	-0.339806	-2.039374
H	-0.095489	2.544153	-0.383010
H	-4.087049	1.300494	-1.216100
H	-5.670237	-0.566449	-0.971763
H	-5.137671	-2.420534	0.587290
H	-3.066821	-2.380256	1.897196
H	-1.293265	-1.074503	2.864317
H	-0.716186	0.421011	2.143171
H	-0.313597	-1.126505	1.403249
H	1.880621	1.221302	0.459760
H	-3.197423	2.826068	0.472175

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	1.513366
C1	H22	1.090019
C1	H21	1.089639
C1	H23	1.088860
C2	C3	1.518283
C2	O4	1.439121
C2	H24	1.095330
C3	H27	1.090256
C3	H25	1.090013
C3	H26	1.089922
O4	C5	1.334998
C5	C6	1.400702
C5	C20	1.392674
C6	C7	1.376431
C6	H28	1.081471
C7	C8	1.391821
C7	H29	1.081691
C8	C9	1.377948
C8	H30	1.080455
C9	N10	1.436362
C9	C20	1.389885
N10	C11	1.300425
N10	H31	1.013049
C11	C13	1.465951
C11	O12	1.310799
O12	H40	0.963852
C13	C18	1.401743
C13	C14	1.400467
C14	C15	1.378790
C14	H32	1.084182
C15	C16	1.388058
C15	H33	1.081135
C16	C17	1.384009
C16	H34	1.082144
C17	C18	1.391142
C17	H35	1.082719
C18	C19	1.501539
C19	H38	1.091581
C19	H37	1.089310
C19	H36	1.088111
C20	H39	1.080629

Total SCF energy

	Value	Units
Total Energy	-864.90796610	Eh
Nuclear Repulsion	1512.46465027	Eh
Electronic Energy	-2377.37261638	Eh
One Electron Energy	-4157.13506423	Eh
Two Electron Energy	1779.76244786	Eh
Potential Energy	-1725.29105066	Eh
Kinetic Energy	860.38308456	Eh
Virial Ratio	2.00525915
Dispersion correction	-0.019162850	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	15.04412	-17.02160	-1.97749
y	-1.13574	2.39705	1.26131
z	6.13092	-5.66990	0.46102
μ [Debye]			6.07585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.9079661	Eh
Nuclear Repulsion	1512.46465027	Eh
Zero point vibrational energy	0.34131853	Eh
Dispersion correction	-0.019162850	Eh

Report data

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