Dimethomorph_0b

Title:	Dimethomorph_0b
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285373
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_0b
C	-3.411605	4.161976	-1.378740
O	-2.395010	3.886412	-0.431535
C	-1.705751	2.751258	-0.542504
C	-1.903264	1.789055	-1.519744
C	-1.125356	0.636056	-1.544751
C	-0.137969	0.430862	-0.596211
C	0.087897	1.418986	0.378651
C	-0.684036	2.559907	0.425601
O	-0.552104	3.542403	1.324886
C	0.486295	3.445157	2.279855
C	0.671803	-0.796403	-0.584443
C	0.137047	-2.025506	-0.786628
C	-1.271168	-2.345885	-0.922827
O	-1.629111	-3.102663	-1.946211
N	-2.228023	-2.019378	-0.103105
C	-3.650475	-2.233376	-0.419314
C	-4.353298	-2.870048	0.768862
O	-4.170079	-2.102985	1.931373
C	-2.810340	-2.009309	2.265410
C	-2.010354	-1.321264	1.167576
C	2.127061	-0.669483	-0.377449
C	2.822499	0.411417	-0.922159
C	4.189628	0.526377	-0.760735
C	4.873152	-0.435060	-0.029074
Cl	6.572744	-0.287618	0.189400
C	4.200279	-1.509810	0.535085
C	2.835106	-1.623971	0.353675
H	-3.827191	5.124300	-1.097173
H	-4.197251	3.403484	-1.344493
H	-3.000580	4.225391	-2.388731
H	-2.647840	1.941728	-2.287157
H	-1.268230	-0.074751	-2.349213
H	0.870428	1.268253	1.108500
H	0.427302	4.348532	2.878852
H	1.464510	3.394034	1.795044
H	0.349926	2.573835	2.926006
H	0.794425	-2.870504	-0.960359
H	-3.742363	-2.851662	-1.305158
H	-4.077817	-1.248483	-0.622076
H	-3.983502	-3.892324	0.921053
H	-5.423015	-2.916276	0.574216
H	-2.395106	-3.007085	2.460440
H	-2.739275	-1.422880	3.179635
H	-0.951841	-1.332927	1.408045
H	-2.333363	-0.285844	1.043845
H	2.290776	1.160640	-1.494226
H	4.728901	1.355548	-1.197051
H	4.744222	-2.241789	1.115624
H	2.310425	-2.451344	0.815380
H	-0.888619	-3.223857	-2.547587

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	1.416544
C1	H29	1.092576
C1	H30	1.092266
C1	H28	1.085384
O2	C3	1.332654
C3	C8	1.420473
C3	C4	1.385584
C4	C5	1.391105
C4	H31	1.080104
C5	C6	1.384473
C5	H32	1.082968
C6	C11	1.470391
C6	C7	1.406329
C7	C8	1.378327
C7	H33	1.080627
C8	O9	1.338439
O9	C10	1.414106
C10	H36	1.093302
C10	H35	1.092959
C10	H34	1.085525
C11	C21	1.475375
C11	C12	1.355558
C12	C13	1.450608
C12	H37	1.084597
C13	O14	1.322177
C13	N15	1.301585
O14	H50	0.961597
N15	C16	1.472804
N15	C20	1.466074
C16	C17	1.520222
C16	H39	1.092588
C16	H38	1.084177
C17	O18	1.404773
C17	H40	1.097706
C17	H41	1.088264
O18	C19	1.403298
C19	C20	1.522703
C19	H42	1.098186
C19	H43	1.088465
C20	H45	1.091668
C20	H44	1.085546
C21	C22	1.395954
C21	C27	1.395320
C22	C23	1.381418
C22	H46	1.082278
C23	C24	1.388126
C23	H47	1.081070
C24	Cl25	1.719908
C24	C26	1.387848
C26	C27	1.381897
C26	H48	1.081061
C27	H49	1.083055

Total SCF energy

	Value	Units
Total Energy	-1629.78115047	Eh
Nuclear Repulsion	2627.56982862	Eh
Electronic Energy	-4257.35097909	Eh
One Electron Energy	-7427.44455008	Eh
Two Electron Energy	3170.09357099	Eh
Potential Energy	-3252.93432504	Eh
Kinetic Energy	1623.15317457	Eh
Virial Ratio	2.00408340
Dispersion correction	-0.027006656	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-32.60353	30.63867	-1.96486
y	1.24181	-3.05025	-1.80844
z	2.46698	-3.36588	-0.89890
μ [Debye]			7.16190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.78115047	Eh
Nuclear Repulsion	2627.56982862	Eh
Zero point vibrational energy	0.41374919	Eh
Dispersion correction	-0.027006656	Eh

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