mandipropamid_CONF192_gas

Title:	mandipropamid_CONF192_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398895
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_CONF192_gas
Cl	2.321057	-2.785841	2.774906
O	-2.847527	-0.813393	-0.961668
O	2.443874	0.918204	1.566721
O	-2.735639	1.533428	1.661545
O	3.312151	0.558647	-0.829511
N	-2.609390	1.739001	-0.591263
C	-1.269367	3.760782	0.031355
C	-2.518651	3.178880	-0.642870
C	-0.027898	2.959558	-0.241695
C	-2.694275	-0.480550	0.394838
C	-2.682879	1.044637	0.551706
C	-1.435354	-1.063878	0.990085
C	0.632973	2.332933	0.813459
C	0.457041	2.781967	-1.524977
C	1.757811	1.551363	0.602920
C	2.224784	1.362126	-0.708469
C	1.570832	1.981135	-1.758240
C	-0.260416	-1.114115	0.246259
C	-1.431404	-1.546600	2.290749
C	0.894601	-1.654746	0.785353
C	-0.280379	-2.082370	2.847030
C	0.875179	-2.135015	2.084784
C	-3.113511	-2.175026	-1.189418
C	3.635125	0.057181	-2.097876
C	1.961817	0.994230	2.884862
C	-3.244904	-2.399903	-2.620739
C	2.609143	-0.836312	-2.634882
C	-3.356260	-2.612936	-3.795268
C	1.770906	-1.582524	-3.059692
H	-1.436839	3.818184	1.105904
H	-1.150125	4.789722	-0.320189
H	-3.409162	3.627966	-0.197093
H	-2.528468	3.446545	-1.699535
H	-3.559507	-0.833231	0.976821
H	-2.540494	1.220194	-1.449263
H	0.231371	2.450508	1.811017
H	-0.029627	3.258931	-2.367500
H	1.905516	1.845394	-2.777808
H	-0.230636	-0.726549	-0.764713
H	-2.336307	-1.502265	2.883738
H	1.804945	-1.682977	0.203881
H	-0.283337	-2.456773	3.861383
H	-2.313331	-2.812955	-0.793469
H	-4.041664	-2.479596	-0.685646
H	3.844884	0.857618	-2.818192
H	4.565792	-0.496983	-1.966640
H	2.611640	0.362438	3.485601
H	2.000160	2.015846	3.276728
H	0.936519	0.622218	2.970867
H	-3.457650	-2.791576	-4.838863
H	1.021360	-2.237869	-3.434639

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	1.729279
O2	C10	1.405126
O2	C23	1.405938
O3	C15	1.341822
O3	C25	1.405580
O4	C11	1.213855
O5	C24	1.401617
O5	C16	1.357423
N6	H35	1.005023
N6	C8	1.443658
N6	C11	1.339373
C7	H30	1.089035
C7	H31	1.093855
C7	C8	1.534242
C7	C9	1.502585
C8	H32	1.092431
C8	H33	1.090083
C9	C14	1.383299
C9	C13	1.393829
C10	H34	1.100779
C10	C11	1.533275
C10	C12	1.509792
C12	C18	1.391503
C12	C19	1.387358
C13	C15	1.385799
C13	H36	1.081772
C14	C17	1.391501
C14	H37	1.083598
C15	C16	1.404854
C16	C17	1.383056
C17	H38	1.081646
C18	H39	1.083124
C18	C20	1.384546
C19	C21	1.386130
C19	H40	1.082798
C20	H41	1.080571
C20	C22	1.385481
C21	H42	1.081249
C21	C22	1.385318
C23	C26	1.454824
C23	H43	1.097277
C23	H44	1.099098
C24	H45	1.097066
C24	H46	1.091083
C24	C27	1.462650
C25	H48	1.094865
C25	H49	1.094087
C25	H47	1.087345
C26	C28	1.198875
C27	C29	1.199974
C28	H50	1.063618
C29	H51	1.063899

Total SCF energy

	Value	Units
Total Energy	-1705.49313504	Eh
Nuclear Repulsion	3038.33899814	Eh
Electronic Energy	-4743.83213318	Eh
One Electron Energy	-8374.86577474	Eh
Two Electron Energy	3631.03364155	Eh
Potential Energy	-3405.02343054	Eh
Kinetic Energy	1699.53029549	Eh
Virial Ratio	2.00350852
Dispersion correction	-0.035046312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.66925	10.13989	-0.52935
y	13.48695	-13.62437	-0.13743
z	-8.92697	7.73204	-1.19493
μ [Debye]			3.34027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49313504	Eh
Final Single Point Energy	-1705.52818136
Nuclear Repulsion	3038.33899814	Eh
Dispersion correction	-0.035046312	Eh

Report data

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