Mepronil_0d

Title:	Mepronil_0d
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285263
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_0d
C	3.834495	-2.439143	-0.984891
C	2.575219	-1.657933	-0.678119
C	1.621868	-2.415258	0.230125
O	3.011362	-0.444353	-0.042837
C	2.210965	0.623633	0.025331
C	2.728591	1.734508	0.701731
C	1.999300	2.898412	0.801448
C	0.724536	2.988777	0.252256
C	0.221997	1.880054	-0.396367
N	-1.094202	1.981998	-0.961799
C	-2.055222	1.107270	-0.939469
O	-3.082985	1.419998	-1.690381
C	-2.065440	-0.162156	-0.202591
C	-2.339341	-1.308485	-0.958646
C	-2.393544	-2.544169	-0.348438
C	-2.202315	-2.628510	1.023751
C	-1.956321	-1.489136	1.769875
C	-1.872660	-0.229171	1.184266
C	-1.611326	0.970862	2.047788
C	0.941313	0.702323	-0.541351
H	3.582812	-3.370927	-1.490756
H	4.366161	-2.678669	-0.063929
H	4.498110	-1.864038	-1.628408
H	2.082951	-1.394913	-1.620494
H	2.127763	-2.686887	1.156841
H	1.287419	-3.330083	-0.259483
H	0.739335	-1.826913	0.484193
H	3.719896	1.656628	1.126946
H	2.419986	3.750925	1.317310
H	0.139419	3.894211	0.346020
H	-1.296348	2.832578	-1.473773
H	-2.475487	-1.231487	-2.031500
H	-2.586498	-3.431572	-0.935132
H	-2.253355	-3.589859	1.517924
H	-1.831026	-1.571260	2.842143
H	-2.014133	0.810058	3.045572
H	-2.058561	1.882517	1.653557
H	-0.537965	1.143569	2.147407
H	0.520220	-0.125446	-1.089739
H	-3.808229	0.799112	-1.558343

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	1.513332
C1	H22	1.090052
C1	H21	1.089709
C1	H23	1.088689
C2	C3	1.518989
C2	O4	1.437561
C2	H24	1.095252
C3	H27	1.090672
C3	H25	1.090190
C3	H26	1.090173
O4	C5	1.336367
C5	C6	1.399820
C5	C20	1.392601
C6	C7	1.377128
C6	H28	1.081461
C7	C8	1.390971
C7	H29	1.081605
C8	C9	1.379320
C8	H30	1.082111
C9	N10	1.436136
C9	C20	1.387619
N10	C11	1.299695
N10	H31	1.013147
C11	C13	1.467834
C11	O12	1.310711
O12	H40	0.963801
C13	C18	1.401794
C13	C14	1.400254
C14	C15	1.379205
C14	H32	1.084196
C15	C16	1.388015
C15	H33	1.081168
C16	C17	1.383975
C16	H34	1.082129
C17	C18	1.391923
C17	H35	1.082683
C18	C19	1.501348
C19	H38	1.091721
C19	H37	1.089290
C19	H36	1.087973
C20	H39	1.078541

Total SCF energy

	Value	Units
Total Energy	-864.90737603	Eh
Nuclear Repulsion	1569.56147405	Eh
Electronic Energy	-2434.46885008	Eh
One Electron Energy	-4270.92956426	Eh
Two Electron Energy	1836.46071419	Eh
Potential Energy	-1725.29748258	Eh
Kinetic Energy	860.39010655	Eh
Virial Ratio	2.00525026
Dispersion correction	-0.021524224	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.58475	-8.81346	-2.22871
y	-10.31616	10.69854	0.38237
z	3.36604	-3.87163	-0.50560
μ [Debye]			5.88961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.90737603	Eh
Nuclear Repulsion	1569.56147405	Eh
Zero point vibrational energy	0.34141935	Eh
Dispersion correction	-0.021524224	Eh

Report data

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