mandipropamid_CONF130_gas

Title:	mandipropamid_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398901
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_CONF130_gas
Cl	1.515442	-3.148711	2.841774
O	-2.665199	-0.394016	-1.604575
O	3.024338	0.744183	0.937493
O	-3.302432	1.298178	1.413911
O	3.652097	1.318208	-1.664413
N	-2.452435	1.992842	-0.566886
C	-0.994677	3.583511	0.660094
C	-2.255353	3.368887	-0.179620
C	0.239176	2.981480	0.043013
C	-2.860716	-0.381875	-0.211300
C	-2.904067	1.065152	0.292175
C	-1.768248	-1.101078	0.543097
C	1.041349	2.123281	0.788971
C	0.600539	3.254460	-1.269177
C	2.191222	1.553451	0.253730
C	2.525785	1.813456	-1.081463
C	1.722404	2.658620	-1.825282
C	-0.450213	-1.015599	0.114686
C	-2.059511	-1.813531	1.697181
C	0.559428	-1.659697	0.807094
C	-1.056715	-2.448775	2.412543
C	0.248390	-2.367657	1.956889
C	-3.076295	-1.556240	-2.273303
C	3.799719	-0.083246	-1.776410
C	2.823330	0.583617	2.322187
C	-2.174063	-2.697863	-2.128264
C	2.607130	-0.764530	-2.269348
C	-1.449524	-3.650485	-2.042635
C	1.630154	-1.344058	-2.657831
H	-1.158013	3.155663	1.650378
H	-0.859510	4.659557	0.806988
H	-3.126418	3.713225	0.378105
H	-2.213214	3.961252	-1.094330
H	-3.833364	-0.825939	0.044160
H	-2.079118	1.683930	-1.447767
H	0.748709	1.901633	1.807100
H	0.009325	3.932230	-1.873232
H	2.001651	2.860207	-2.851272
H	-0.189695	-0.456658	-0.773917
H	-3.081053	-1.875447	2.050066
H	1.578248	-1.605678	0.450391
H	-1.289008	-3.001925	3.311840
H	-4.082014	-1.857621	-1.951378
H	-3.149407	-1.292733	-3.330595
H	4.620390	-0.234027	-2.480363
H	4.101659	-0.533898	-0.827425
H	2.866458	1.541215	2.849366
H	1.873131	0.094275	2.550561
H	3.630582	-0.051446	2.679058
H	-0.807657	-4.491022	-1.929474
H	0.753259	-1.855007	-2.981020

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	1.731614
O2	C10	1.406979
O2	C23	1.402484
O3	C25	1.408390
O3	C15	1.347787
O4	C11	1.212966
O5	C16	1.361499
O5	C24	1.413651
N6	C11	1.342597
N6	C8	1.443023
N6	H35	1.005357
C7	H30	1.091052
C7	H31	1.094405
C7	C8	1.529865
C7	C9	1.505199
C8	H33	1.090581
C8	H32	1.090128
C9	C13	1.391560
C9	C14	1.388144
C10	H34	1.099317
C10	C11	1.532727
C10	C12	1.509919
C12	C18	1.388546
C12	C19	1.387203
C13	C15	1.390466
C13	H36	1.082290
C14	H37	1.083415
C14	C17	1.386672
C15	C16	1.400812
C16	C17	1.383109
C17	H38	1.082253
C18	H39	1.081619
C18	C20	1.383353
C19	H40	1.082548
C19	C21	1.385957
C20	H41	1.080810
C20	C22	1.385634
C21	H42	1.081050
C21	C22	1.384738
C23	C26	1.462314
C23	H44	1.092084
C23	H43	1.098152
C24	H45	1.091689
C24	H46	1.093082
C24	C27	1.459248
C25	H47	1.093971
C25	H48	1.092927
C25	H49	1.087344
C26	C28	1.199907
C27	C29	1.200522
C28	H50	1.063626
C29	H51	1.065113

Total SCF energy

	Value	Units
Total Energy	-1705.49182303	Eh
Nuclear Repulsion	3027.52536560	Eh
Electronic Energy	-4733.01718863	Eh
One Electron Energy	-8352.99376187	Eh
Two Electron Energy	3619.97657324	Eh
Potential Energy	-3405.02656708	Eh
Kinetic Energy	1699.53474406	Eh
Virial Ratio	2.00350512
Dispersion correction	-0.035158276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.16467	5.75444	-0.41023
y	13.19182	-13.40937	-0.21755
z	-6.85510	6.10434	-0.75076
μ [Debye]			2.24379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49182303	Eh
Final Single Point Energy	-1705.5269813
Nuclear Repulsion	3027.5253656	Eh
Dispersion correction	-0.035158276	Eh

Report data

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