mandipropamid_CONF376_gas

Title:	mandipropamid_CONF376_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398875
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_CONF376_gas
Cl	1.937107	-2.971220	2.875577
O	-3.204767	-0.746270	-0.769422
O	2.489818	0.482255	1.270591
O	-2.703330	1.746340	1.663432
O	3.150484	-0.087357	-1.144860
N	-2.621888	1.772545	-0.601125
C	-1.001103	3.630837	-0.184225
C	-2.349381	3.181421	-0.758621
C	0.121191	2.680006	-0.492339
C	-2.943462	-0.343081	0.549692
C	-2.746326	1.176729	0.592338
C	-1.724546	-1.020396	1.129399
C	0.776698	2.029678	0.552451
C	0.513578	2.405827	-1.789671
C	1.807418	1.135006	0.316805
C	2.176061	0.844999	-1.008564
C	1.530394	1.490081	-2.048349
C	-0.597835	-1.237807	0.342752
C	-1.702611	-1.412030	2.459844
C	0.526021	-1.850689	0.869898
C	-0.581568	-2.018357	3.004560
C	0.525746	-2.235456	2.201048
C	-3.644267	-2.077192	-0.885528
C	3.582034	-0.435001	-2.431859
C	2.161991	0.735678	2.613536
C	-3.927034	-2.362293	-2.283524
C	4.363792	0.608276	-3.092381
C	-4.164269	-2.624353	-3.428801
C	5.020192	1.450365	-3.638373
H	-1.094597	3.745772	0.894984
H	-0.783703	4.625702	-0.583802
H	-3.148061	3.770870	-0.302673
H	-2.383907	3.382142	-1.829617
H	-3.809590	-0.552686	1.195531
H	-2.647398	1.190991	-1.420392
H	0.451487	2.231121	1.564510
H	0.039943	2.908450	-2.624762
H	1.818629	1.314118	-3.075804
H	-0.585472	-0.922804	-0.693120
H	-2.568503	-1.238654	3.086362
H	1.405835	-2.001083	0.260504
H	-0.569914	-2.319250	4.042966
H	-2.890789	-2.783189	-0.514592
H	-4.553241	-2.239257	-0.289511
H	4.205865	-1.320916	-2.302186
H	2.742312	-0.728465	-3.075158
H	1.120824	0.486481	2.839320
H	2.807861	0.098549	3.212642
H	2.341003	1.780503	2.887191
H	-4.375032	-2.850283	-4.446276
H	5.601469	2.203249	-4.113286

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	1.728664
O2	C10	1.403889
O2	C23	1.406412
O3	C25	1.405416
O3	C15	1.342185
O4	C11	1.213898
O5	C24	1.401235
O5	C16	1.355494
N6	H35	1.005015
N6	C8	1.443605
N6	C11	1.339715
C7	H30	1.089332
C7	H31	1.093929
C7	C8	1.532892
C7	C9	1.502850
C8	H33	1.090190
C8	H32	1.092350
C9	C13	1.394346
C9	C14	1.382828
C10	C11	1.533135
C10	H34	1.100554
C10	C12	1.510156
C12	C19	1.387062
C12	C18	1.391244
C13	C15	1.385045
C13	H36	1.081945
C14	H37	1.083668
C14	C17	1.392631
C15	C16	1.405918
C16	C17	1.383535
C17	H38	1.081530
C18	H39	1.082779
C18	C20	1.384399
C19	C21	1.386032
C19	H40	1.082753
C20	C22	1.385643
C20	H41	1.080765
C21	H42	1.081184
C21	C22	1.385246
C23	H44	1.098970
C23	H43	1.097157
C23	C26	1.454521
C24	C27	1.461459
C24	H45	1.091250
C24	H46	1.097765
C25	H49	1.094802
C25	H48	1.087203
C25	H47	1.094124
C26	C28	1.198589
C27	C29	1.199201
C28	H50	1.063354
C29	H51	1.063137

Total SCF energy

	Value	Units
Total Energy	-1705.49288786	Eh
Nuclear Repulsion	2977.38578013	Eh
Electronic Energy	-4682.87866799	Eh
One Electron Energy	-8252.82297222	Eh
Two Electron Energy	3569.94430423	Eh
Potential Energy	-3405.02626613	Eh
Kinetic Energy	1699.53337827	Eh
Virial Ratio	2.00350656
Dispersion correction	-0.032919785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.75736	8.22419	-0.53317
y	14.23929	-14.37370	-0.13441
z	-9.53739	8.42678	-1.11061
μ [Debye]			3.14997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49288786	Eh
Final Single Point Energy	-1705.52580765
Nuclear Repulsion	2977.38578013	Eh
Dispersion correction	-0.032919785	Eh

Report data

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