mandipropamid_CONF77_gas

Title:	mandipropamid_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398863
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H22ClNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
mandipropamid_CONF77_gas
Cl	2.634510	-2.746005	0.013578
O	-3.575925	-0.458518	-1.001295
O	1.872465	0.916747	1.836665
O	-2.533023	1.093107	1.970202
O	3.328569	0.533993	-0.237727
N	-2.876379	1.908427	-0.122598
C	-1.315794	3.734912	-0.687148
C	-2.519207	3.279761	0.138214
C	-0.100817	2.847830	-0.596203
C	-2.935000	-0.491248	0.250351
C	-2.781189	0.929690	0.792376
C	-1.549155	-1.091139	0.174991
C	0.306127	2.297184	0.622979
C	0.660541	2.591536	-1.719024
C	1.440767	1.512251	0.716599
C	2.228529	1.290385	-0.430997
C	1.824576	1.827062	-1.638199
C	-0.753480	-0.893679	-0.946826
C	-1.026982	-1.792786	1.253613
C	0.528573	-1.412013	-1.003013
C	0.263176	-2.296273	1.218239
C	1.034373	-2.106814	0.083034
C	-3.970856	-1.715521	-1.493729
C	4.107806	0.221018	-1.360184
C	1.066918	0.998273	2.986654
C	-5.041095	-2.323621	-0.705781
C	5.242119	-0.587106	-0.940446
C	-5.918115	-2.824974	-0.058745
C	6.196208	-1.249756	-0.646801
H	-1.062539	4.751726	-0.369308
H	-1.610241	3.822637	-1.737159
H	-2.323330	3.372074	1.204613
H	-3.368338	3.934221	-0.076141
H	-3.538183	-1.042912	0.982978
H	-3.103373	1.644345	-1.066719
H	-0.290886	2.468547	1.507919
H	0.367618	3.000283	-2.678513
H	2.398964	1.663467	-2.540299
H	-1.124885	-0.329147	-1.791857
H	-1.631795	-1.944256	2.138811
H	1.133881	-1.266971	-1.886732
H	0.664620	-2.835789	2.064716
H	-4.319107	-1.551412	-2.515250
H	-3.123256	-2.409787	-1.547984
H	3.525106	-0.336586	-2.105847
H	4.479532	1.128209	-1.855127
H	0.993013	2.022914	3.365528
H	0.057052	0.618078	2.810463
H	1.551913	0.385320	3.742985
H	-6.698896	-3.266321	0.512594
H	7.035401	-1.839962	-0.368055

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.724479
O2	C23	1.406598
O2	C10	1.406582
O3	C25	1.406424
O3	C15	1.339976
O4	C11	1.214729
O5	C16	1.348914
O5	C24	1.401811
N6	H35	1.006295
N6	C8	1.440886
N6	C11	1.343192
C7	C9	1.507101
C7	H30	1.095021
C7	H31	1.094037
C7	C8	1.528590
C8	H33	1.093293
C8	H32	1.088162
C9	C13	1.398292
C9	C14	1.380608
C10	C12	1.511990
C10	H34	1.097682
C10	C11	1.528566
C12	C19	1.388668
C12	C18	1.389447
C13	C15	1.382857
C13	H36	1.081161
C14	H37	1.083281
C14	C17	1.394966
C15	C16	1.409528
C16	C17	1.381498
C17	H38	1.081882
C18	H39	1.081996
C18	C20	1.384011
C19	H40	1.082736
C19	C21	1.385373
C20	H41	1.080923
C20	C22	1.384948
C21	C22	1.385399
C21	H42	1.081091
C23	H44	1.096984
C23	C26	1.461526
C23	H43	1.091657
C24	C27	1.454617
C24	H45	1.098396
C24	H46	1.098246
C25	H47	1.094941
C25	H48	1.093353
C25	H49	1.087643
C26	C28	1.199656
C27	C29	1.198173
C28	H50	1.063407
C29	H51	1.063150

Total SCF energy

	Value	Units
Total Energy	-1705.49235046	Eh
Nuclear Repulsion	3035.72126151	Eh
Electronic Energy	-4741.21361197	Eh
One Electron Energy	-8369.78826686	Eh
Two Electron Energy	3628.57465489	Eh
Potential Energy	-3405.02503612	Eh
Kinetic Energy	1699.53268566	Eh
Virial Ratio	2.00350665
Dispersion correction	-0.035235491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.57557	11.71078	-0.86479
y	14.60812	-14.44097	0.16715
z	-1.56842	0.48180	-1.08663
μ [Debye]			3.55538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49235046	Eh
Final Single Point Energy	-1705.52758595
Nuclear Repulsion	3035.72126151	Eh
Dispersion correction	-0.035235491	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License