mandipropamid_CONF33_gas

Title:	mandipropamid_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398879
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_CONF33_gas
Cl	2.685510	-3.093129	0.585931
O	-3.322444	-0.880082	-1.121878
O	1.747797	0.954206	2.038456
O	-2.673648	1.170158	1.692211
O	3.325231	0.180969	0.174065
N	-2.704409	1.670052	-0.525414
C	-1.104363	3.444679	-1.137874
C	-2.397196	3.075181	-0.410250
C	0.067404	2.554156	-0.818325
C	-2.796113	-0.659191	0.162209
C	-2.728115	0.830640	0.527596
C	-1.402955	-1.235420	0.240137
C	0.346336	2.180086	0.499028
C	0.901517	2.101693	-1.820699
C	1.428114	1.374156	0.803783
C	2.287187	0.944844	-0.227167
C	2.011848	1.310944	-1.529425
C	-0.645147	-1.480402	-0.896314
C	-0.856684	-1.520212	1.486996
C	0.621694	-2.034342	-0.792303
C	0.410638	-2.062920	1.603182
C	1.136578	-2.334383	0.455798
C	-4.725619	-0.804251	-1.198114
C	4.207933	-0.323894	-0.788999
C	0.898485	1.312633	3.098364
C	-5.395466	-1.891007	-0.486765
C	5.075992	0.694200	-1.378457
C	-5.947467	-2.778235	0.102062
C	5.804367	1.514297	-1.863440
H	-0.871884	4.486573	-0.895551
H	-1.277909	3.427514	-2.217965
H	-2.333450	3.309855	0.650523
H	-3.220331	3.673623	-0.809945
H	-3.415653	-1.142387	0.928573
H	-2.651890	1.252399	-1.440567
H	-0.308043	2.513472	1.292836
H	0.710199	2.374800	-2.851384
H	2.657424	1.007315	-2.341895
H	-1.039289	-1.264984	-1.879115
H	-1.431899	-1.323333	2.382613
H	1.197148	-2.242697	-1.683715
H	0.824138	-2.287720	2.575995
H	-5.103041	0.156472	-0.823813
H	-4.979076	-0.854365	-2.258922
H	4.818478	-1.062842	-0.269393
H	3.673830	-0.860003	-1.583848
H	0.882152	2.395006	3.264629
H	-0.128657	0.971122	2.940849
H	1.299619	0.834066	3.989198
H	-6.434364	-3.568352	0.621520
H	6.446339	2.249167	-2.285449

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	1.729688
O2	C10	1.405239
O2	C23	1.407289
O3	C25	1.404708
O3	C15	1.342748
O4	C11	1.214318
O5	C16	1.349825
O5	C24	1.400551
N6	C8	1.442924
N6	C11	1.346850
N6	H35	1.007322
C7	H31	1.094079
C7	H30	1.094673
C7	C8	1.528850
C7	C9	1.506048
C8	H32	1.088290
C8	H33	1.093362
C9	C13	1.397552
C9	C14	1.380297
C10	C11	1.535489
C10	H34	1.097553
C10	C12	1.509636
C12	C19	1.390747
C12	C18	1.387736
C13	C15	1.382983
C13	H36	1.081429
C14	H37	1.083283
C14	C17	1.393901
C15	C16	1.408962
C16	C17	1.380477
C17	H38	1.081234
C18	H39	1.080579
C18	C20	1.386562
C19	H40	1.082480
C19	C21	1.383523
C20	H41	1.081284
C20	C22	1.383071
C21	C22	1.384619
C21	H42	1.080686
C23	H44	1.091818
C23	C26	1.461421
C23	H43	1.097970
C24	C27	1.462020
C24	H45	1.090321
C24	H46	1.097481
C25	H48	1.093829
C25	H47	1.095190
C25	H49	1.087897
C26	C28	1.199415
C27	C29	1.199291
C28	H50	1.063574
C29	H51	1.063134

Total SCF energy

	Value	Units
Total Energy	-1705.49248580	Eh
Nuclear Repulsion	3030.64820603	Eh
Electronic Energy	-4736.14069183	Eh
One Electron Energy	-8359.62305321	Eh
Two Electron Energy	3623.48236138	Eh
Potential Energy	-3405.01762710	Eh
Kinetic Energy	1699.52514130	Eh
Virial Ratio	2.00351118
Dispersion correction	-0.034933854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.57139	12.56694	-1.00446
y	17.29734	-16.84472	0.45262
z	-3.40540	2.36843	-1.03697
μ [Debye]			3.84570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.4924858	Eh
Final Single Point Energy	-1705.52741965
Nuclear Repulsion	3030.64820603	Eh
Dispersion correction	-0.034933854	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License