Dimethomorph_0a

Title:	Dimethomorph_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285374
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C21H23ClNO4
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

50
Dimethomorph_0a
C	2.551584	4.527104	-1.570402
O	2.678242	3.638741	-0.472703
C	1.766629	2.679689	-0.315742
C	0.698620	2.442879	-1.166702
C	-0.204087	1.418991	-0.903469
C	-0.033340	0.594628	0.197339
C	1.033990	0.847064	1.078089
C	1.923875	1.872359	0.841716
O	2.955228	2.198326	1.637283
C	3.099801	1.513329	2.862392
C	-0.925164	-0.552557	0.414290
C	-0.468474	-1.771679	0.808827
C	0.906735	-2.182709	0.921005
O	1.157105	-2.857251	2.027212
N	1.850888	-1.991443	0.029256
C	3.288592	-2.126022	0.302983
C	3.950575	-2.983434	-0.766057
O	3.713010	-2.447269	-2.038951
C	2.337387	-2.392957	-2.323253
C	1.594393	-1.507058	-1.332821
C	-2.373991	-0.355782	0.239189
C	-2.972362	0.857285	0.585544
C	-4.335606	1.037388	0.451976
C	-5.113514	0.004587	-0.051926
Cl	-6.808751	0.228161	-0.235154
C	-4.539166	-1.205808	-0.416408
C	-3.178111	-1.380838	-0.263711
H	3.378650	5.224627	-1.484105
H	1.607723	5.074371	-1.524225
H	2.624936	3.992257	-2.519930
H	0.555575	3.061163	-2.040602
H	-1.028161	1.250945	-1.584460
H	1.119718	0.260282	1.982420
H	3.959528	1.955953	3.356019
H	3.287864	0.446225	2.703954
H	2.215860	1.635802	3.493254
H	-1.165307	-2.502722	1.196505
H	3.478114	-2.529242	1.295903
H	3.706405	-1.116044	0.277990
H	3.579852	-4.015862	-0.705806
H	5.027997	-2.993542	-0.611574
H	1.907173	-3.403111	-2.318017
H	2.231200	-1.979064	-3.324129
H	0.527418	-1.537358	-1.528395
H	1.939100	-0.473763	-1.402335
H	-2.368100	1.661536	0.983953
H	-4.799202	1.971755	0.735902
H	-5.156735	-1.995215	-0.821473
H	-2.730610	-2.318379	-0.569099
H	1.996578	-3.325696	2.009470

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	O2	1.417806
C1	H30	1.092266
C1	H29	1.092020
C1	H28	1.085368
O2	C3	1.332462
C3	C8	1.419936
C3	C4	1.385949
C4	C5	1.390150
C4	H31	1.080018
C5	C6	1.385824
C5	H32	1.082167
C6	C11	1.469167
C6	C7	1.406641
C7	C8	1.378041
C7	H33	1.081424
C8	O9	1.342710
O9	C10	1.411033
C10	H35	1.095071
C10	H36	1.092858
C10	H34	1.085686
C11	C21	1.472576
C11	C12	1.360325
C12	C13	1.439698
C12	H37	1.081801
C13	O14	1.319616
C13	N15	1.312716
O14	H50	0.961494
N15	C16	1.469704
N15	C20	1.468221
C16	C17	1.521914
C16	H39	1.093274
C16	H38	1.088299
C17	O18	1.401488
C17	H40	1.098623
C17	H41	1.088488
O18	C19	1.405744
C19	C20	1.522436
C19	H42	1.097963
C19	H43	1.088272
C20	H45	1.091491
C20	H44	1.085174
C21	C27	1.396516
C21	C22	1.396260
C22	C23	1.381561
C22	H46	1.081981
C23	C24	1.387709
C23	H47	1.081007
C24	Cl25	1.719705
C24	C26	1.388445
C26	C27	1.380733
C26	H48	1.081033
C27	H49	1.082821

Total SCF energy

	Value	Units
Total Energy	-1629.77179155	Eh
Nuclear Repulsion	2641.44458021	Eh
Electronic Energy	-4271.21637175	Eh
One Electron Energy	-7454.93344364	Eh
Two Electron Energy	3183.71707188	Eh
Potential Energy	-3252.91876317	Eh
Kinetic Energy	1623.14697162	Eh
Virial Ratio	2.00408147
Dispersion correction	-0.027820099	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	35.33344	-32.93631	2.39713
y	-2.02386	0.27067	-1.75320
z	-2.08517	2.27535	0.19018
μ [Debye]			7.56418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.77179155	Eh
Nuclear Repulsion	2641.44458021	Eh
Zero point vibrational energy	0.4134319	Eh
Dispersion correction	-0.027820099	Eh

Report data

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